diff --git a/.github/workflows/mirror_gitee.yml b/.github/workflows/mirror_gitee.yml index b298d071b..61fb29cda 100644 --- a/.github/workflows/mirror_gitee.yml +++ b/.github/workflows/mirror_gitee.yml @@ -9,6 +9,7 @@ concurrency: jobs: git-mirror: runs-on: ubuntu-latest + if: github.repository_owner == 'deepmodeling' steps: - uses: wearerequired/git-mirror-action@v1 env: diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index becafd6d3..c52ab1cfe 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -9,8 +9,8 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [3.7, 3.8] - PYMATGEN_VERSION: [2019.1.13, 2019.7.30] + python-version: [3.8, 3.9] + PYMATGEN_VERSION: [2022.7.19] steps: - uses: actions/checkout@v2 @@ -19,7 +19,12 @@ jobs: with: python-version: ${{ matrix.python-version }} - name: Install dependencies - run: pip install coverage codecov pymatgen==${{ matrix.PYMATGEN_VERSION }} . + run: pip install coverage pymatgen==${{ matrix.PYMATGEN_VERSION }} -e . - name: Test run: coverage run --source=./dpgen -m unittest -v && coverage report - - run: codecov + - uses: codecov/codecov-action@v3 + pass: + needs: [build] + runs-on: ubuntu-latest + steps: + - run: echo "All jobs passed" diff --git a/.gitignore b/.gitignore index 936bfd426..ecfb6d73e 100644 --- a/.gitignore +++ b/.gitignore @@ -42,3 +42,4 @@ dbconfig.json _build tests/generator/calypso_test_path doc/api/ + diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 000000000..46c022414 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,24 @@ +# .readthedocs.yaml +# Read the Docs configuration file +# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details + +# Required +version: 2 + +# Set the version of Python and other tools you might need +build: + os: ubuntu-22.04 + tools: + python: "3.10" + +# Build documentation in the docs/ directory with Sphinx +sphinx: + configuration: doc/conf.py + +# If using Sphinx, optionally build your docs in additional formats such as PDF +formats: all + +# Optionally declare the Python requirements required to build your docs +python: + install: + - requirements: doc/requirements.txt diff --git a/README.md b/README.md index f760e2a79..200a8cc3b 100644 --- a/README.md +++ b/README.md @@ -1,24 +1,4 @@ -# DP-GEN Manual - -## Table of Contents - * [DP-GEN Manual](#dp-gen-manual) - * [Table of Contents](#table-of-contents) - * [About DP-GEN](#about-dp-gen) - * [Highlighted features](#highlighted-features) - * [Code structure and interface](#code-structure-and-interface) - * [License and credits](#license-and-credits) - * [Download and Install](#download-and-install) - * [Init: Preparing Initial Data](#init-preparing-initial-data) - * [Init_bulk](#init_bulk) - * [Init_surf](#init_surf) - * [Run: Main Process of Generator](#run-main-process-of-generator) - * [Test: Auto-test for Deep Generator](#test-auto-test-for-deep-generator) - * [Set up machine](#set-up-machine) - * [Troubleshooting](#troubleshooting) - * [License](#license) - - -## About DP-GEN +# DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models [![GitHub release](https://img.shields.io/github/release/deepmodeling/dpgen.svg?maxAge=86400)](https://github.com/deepmodeling/dpgen/releases/) [![doi:10.1016/j.cpc.2020.107206](https://img.shields.io/badge/DOI-10.1016%2Fj.cpc.2020.107206-blue)](https://doi.org/10.1016/j.cpc.2020.107206) @@ -26,55 +6,21 @@ [![conda install](https://img.shields.io/conda/dn/conda-forge/dpgen?label=conda%20install)](https://anaconda.org/conda-forge/dpgen) [![pip install](https://img.shields.io/pypi/dm/dpgen?label=pip%20install)](https://pypi.org/project/dpgen) -DP-GEN (Deep Generator) is a software written in Python, delicately designed to generate a deep learning based model of interatomic potential energy and force field. DP-GEN is dependent on [DeepMD-kit](https://github.com/deepmodeling/deepmd-kit/blob/master/README.md). With highly scalable interface with common softwares for molecular simulation, DP-GEN is capable to automatically prepare scripts and maintain job queues on HPC machines (High Performance Cluster) and analyze results. +DP-GEN (Deep Generator) is a software written in Python, delicately designed to generate a deep learning based model of interatomic potential energy and force field. DP-GEN is dependent on [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit/). With highly scalable interface with common softwares for molecular simulation, DP-GEN is capable to automatically prepare scripts and maintain job queues on HPC machines (High Performance Cluster) and analyze results. If you use this software in any publication, please cite: -Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 107206. +Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 253, 107206. -### Highlighted features +## Highlighted features + **Accurate and efficient**: DP-GEN is capable to sample more than tens of million structures and select only a few for first principles calculation. DP-GEN will finally obtain a uniformly accurate model. -+ **User-friendly and automatic**: Users may install and run DP-GEN easily. Once succusefully running, DP-GEN can dispatch and handle all jobs on HPCs, and thus there's no need for any personal effort. -+ **Highly scalable**: With modularized code structures, users and developers can easily extend DP-GEN for their most relevant needs. DP-GEN currently supports for HPC systems (Slurm, PBS, LSF and cloud machines ), Deep Potential interface with DeePMD-kit, MD interface with [LAMMPS](https://www.lammps.org/), [Gromacs](http://www.gromacs.org/) and *ab-initio* calculation interface with VASP, PWSCF, CP2K, SIESTA and Gaussian, Abacus, PWMAT, etc . We're sincerely welcome and embraced to users' contributions, with more possibilities and cases to use DP-GEN. - -### Code structure and interface -+ dpgen: - * data: source codes for preparing initial data of bulk and surf systems. - - * generator: source codes for main process of deep generator. - - * auto_test : source code for undertaking materials property analysis. - * remote and dispatcher : source code for automatically submiting scripts,maintaining job queues and collecting results. - Notice this part hase been integrated into [dpdispatcher](https://github.com/deepmodeling/dpdispatcher) - * database : source code for collecting data generated by DP-GEN and interface with database. -+ examples : providing example JSON files. - -+ tests : unittest tools for developers. - -One can easily run DP-GEN with : -``` -dpgen TASK PARAM MACHINE -``` - -where TASK is the key word, PARAM and MACHINE are both JSON files. - -Options for TASK: -* `init_bulk` : Generating initial data for bulk systems. -* `init_surf` : Generating initial data for surface systems. -* `run` : Main process of Deep Generator. -* `test`: Auto-test for Deep Potential. -* `db`: Collecting data from DP-GEN. ++ **User-friendly and automatic**: Users may install and run DP-GEN easily. Once successfully running, DP-GEN can dispatch and handle all jobs on HPCs, and thus there's no need for any personal effort. ++ **Highly scalable**: With modularized code structures, users and developers can easily extend DP-GEN for their most relevant needs. DP-GEN currently supports for HPC systems ([Slurm](https://slurm.schedmd.com/), [PBS](https://www.openpbs.org/), LSF and cloud machines), Deep Potential interface with DeePMD-kit, MD interface with [LAMMPS](https://www.lammps.org/), [Gromacs](http://www.gromacs.org/), [AMBER](https://ambermd.org/), Calypso and *ab-initio* calculation interface with [VASP](https://www.vasp.at/), [PWSCF](https://www.quantum-espresso.org/), [CP2K](https://www.cp2k.org/), [SIESTA](https://departments.icmab.es/leem/siesta/), [Gaussian](https://gaussian.com/), Abacus, [PWmat](http://www.pwmat.com/), etc. We're sincerely welcome and embraced to users' contributions, with more possibilities and cases to use DP-GEN. +## Download and Install -[Here](examples) are examples you can refer to. You should make sure that provide a correct [JSON](https://docs.python.org/3/library/json.html) file. -You can use following command to check your JSON file. -```python -import json -#Specify machine parameters in machine.json -json.load(open("machine.json")) -``` +DP-GEN only supports Python 3.8 and above. -## Download and Install One can download the source code of dpgen by ```bash git clone https://github.com/deepmodeling/dpgen.git @@ -93,1257 +39,30 @@ To test if the installation is successful, you may execute dpgen -h ``` +## Workflows and usage -## Init: Preparing Initial Data - -### Init_bulk - -You may prepare initial data for bulk systems with VASP by: - -```bash -dpgen init_bulk PARAM [MACHINE] -``` -The MACHINE configure file is optional. If this parameter exists, then the optimization -tasks or MD tasks will be submitted automatically according to MACHINE.json. - -Basically `init_bulk` can be devided into four parts , denoted as `stages` in `PARAM`: -1. Relax in folder `00.place_ele` -2. Pertub and scale in folder `01.scale_pert` -3. Run a shor AIMD in folder `02.md` -4. Collect data in folder `02.md`. - -All stages must be **in order**. One doesn't need to run all stages. For example, you may run stage 1 and 2, generating supercells as starting point of exploration in `dpgen run`. - -If MACHINE is None, there should be only one stage in stages. Corresponding tasks will be generated, but user's intervention should be involved in, to manunally run the scripts. - -Following is an example for `PARAM`, which generates data from a typical structure hcp. -```json -{ - "stages" : [1,2,3,4], - "cell_type": "hcp", - "latt": 4.479, - "super_cell": [2, 2, 2], - "elements": ["Mg"], - "potcars": ["....../POTCAR"], - "relax_incar": "....../INCAR_metal_rlx", - "md_incar" : "....../INCAR_metal_md", - "scale": [1.00], - "skip_relax": false, - "pert_numb": 2, - "md_nstep" : 5, - "pert_box": 0.03, - "pert_atom": 0.01, - "coll_ndata": 5000, - "type_map" : [ "Mg", "Al"], - "_comment": "that's all" -} -``` - -If you want to specify a structure as starting point for `init_bulk`, you may set in `PARAM` as follows. - -```json -"from_poscar": true, -"from_poscar_path": "....../C_mp-47_conventional.POSCAR", -``` -`init_bulk` support both VASP and ABACUS for first-principle calculation. You can choose the software by specifying the key `init_fp_style`. If `init_fp_style` is not specified, the default software will be VASP. - -When using ABACUS for `init_fp_style`, the keys of the paths of `INPUT` files for relaxation and MD simulations are the same as `INCAR` for VASP, which are `relax_incar` and `md_incar` respectively. You have to additionally specify `relax_kspacing` and `md_kspacing` for k points spacing, and dpgen will automatically generate `KPT` files according to them. You may also use `relax_kpt` and `md_kpt` instead of them for the relative path for `KPT` files of relaxation and MD simulations. However, either `relax_kspacing` and `md_kspacing`, or `relax_kpt` and `md_kpt` is needed. If `from_poscar` is set to `false`, you have to specify `atom_masses` in the same order as `elements`. - -The following table gives explicit descriptions on keys in `PARAM`. - -The bold notation of key (such as **Elements**) means that it's a necessary key. - - Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| **stages** | List of Integer | [1,2,3,4] | Stages for `init_bulk` -| **Elements** | List of String | ["Mg"] | Atom types -| cell_type | String | "hcp" | Specifying which typical structure to be generated. **Options** include fcc, hcp, bcc, sc, diamond. -| latt | Float | 4.479 | Lattice constant for single cell. -| from_poscar | Boolean | True | Deciding whether to use a given poscar as the beginning of relaxation. If it's true, keys (`cell_type`, `latt`) will be aborted. Otherwise, these two keys are **necessary**. -| from_poscar_path | String | "....../C_mp-47_conventional.POSCAR" | Path of POSCAR for VASP or STRU for ABACUS. **Necessary** if `from_poscar` is true. -| relax_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. **Necessary** if `stages` include 1. -| md_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for MD in VASP. **Necessary** if `stages` include 3.| -| **scale** | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells. -| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR. -| **pert_numb** | Integer | 30 | Number of pertubations for each POSCAR. -| **pert_box** | Float | 0.03 | Percentage of Perturbation for cells. -| **pert_atom** | Float | 0.01 | Pertubation of each atoms (Angstrom). -| **md_nstep** | Integer | 10 | Steps of AIMD in stage 3. If it's not equal to settings via `NSW` in `md_incar`, DP-GEN will follow `NSW`. -| **coll_ndata** | Integer | 5000 | Maximal number of collected data. -| type_map | List | [ "Mg", "Al"] | The indices of elements in deepmd formats will be set in this order. -| init_fp_style | String | "ABACUS" or "VASP" | First-principle software. If this key is abscent, the default value will be "VASP". -| relax_kpt | String | "....../KPT" | Path of `KPT` file for relaxation in stage 1. Only useful if `init_fp_style` is "ABACUS". -| relax_kspacing | Integer or List of 3 integers | 10 | kspacing parameter for relaxation in stage 1. Only useful if `init_fp_style` is "ABACUS". -| md_kpt | String | "....../KPT" | Path of `KPT` file for MD simulations in stage 3. Only useful if `init_fp_style` is "ABACUS". -| md_kspacing | Integer or List of 3 integers | 10 | kspacing parameter for MD simulations in stage 3. Only useful if `init_fp_style` is "ABACUS". -| atom_masses | List of float | [24] | List of atomic masses of elements. The order should be the same as `Elements`. Only useful if `init_fp_style` is "ABACUS". - -### Init_surf - -You may prepare initial data for surface systems with VASP by: - -```bash -dpgen init_surf PARAM [MACHINE] -``` -The MACHINE configure file is optional. If this parameter exists, then the optimization -tasks or MD tasks will be submitted automatically according to MACHINE.json. - -Basically `init_surf` can be devided into two parts , denoted as `stages` in `PARAM`: -1. Build specific surface in folder `00.place_ele` -2. Pertub and scale in folder `01.scale_pert` - -All stages must be **in order**. - -Following is an example for `PARAM`, which generates data from a typical structure hcp. -```json -{ - "stages": [ - 1, - 2 - ], - "cell_type": "fcc", - "latt": 4.034, - "super_cell": [ - 2, - 2, - 2 - ], - "layer_numb": 3, - "vacuum_max": 9, - "vacuum_resol": [ - 0.5, - 1 - ], - "mid_point": 4.0, - "millers": [ - [ - 1, - 0, - 0 - ], - [ - 1, - 1, - 0 - ], - [ - 1, - 1, - 1 - ] - ], - "elements": [ - "Al" - ], - "potcars": [ - "....../POTCAR" - ], - "relax_incar": "....../INCAR_metal_rlx_low", - "scale": [ - 1.0 - ], - "skip_relax": true, - "pert_numb": 2, - "pert_box": 0.03, - "pert_atom": 0.01, - "_comment": "that's all" -} -``` - -Another example is `from_poscar` method. Here you need to specify the POSCAR file. - -``` -{ - "stages": [ - 1, - 2 - ], - "cell_type": "fcc", - "from_poscar": true, - "from_poscar_path": "POSCAR", - "super_cell": [ - 1, - 1, - 1 - ], - "layer_numb": 3, - "vacuum_max": 5, - "vacuum_resol": [0.5,2], - "mid_point": 2.0, - "millers": [ - [ - 1, - 0, - 0 - ] - ], - "elements": [ - "Al" - ], - "potcars": [ - "./POTCAR" - ], - "relax_incar" : "INCAR_metal_rlx_low", - "scale": [ - 1.0 - ], - "skip_relax": true, - "pert_numb": 5, - "pert_box": 0.03, - "pert_atom": 0.01, - "coll_ndata": 5000, - "_comment": "that's all" -} -``` - -The following table gives explicit descriptions on keys in `PARAM`. - -The bold notation of key (such as **Elements**) means that it's a necessary key. - - Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| **stages** | List of Integer | [1,2,3,4] | Stages for `init_surf` -| **Elements** | List of String | ["Mg"] | Atom types -| **cell_type** | String | "hcp" | Specifying which typical structure to be generated. **Options** include fcc, hcp, bcc, sc, diamond. -| **latt** | Float | 4.479 | Lattice constant for single cell. -| **layer_numb** | Integer | 3 | Number of equavilent layers of slab. -| **z__min** | Float | 9.0 | Thickness of slab without vacuum (Angstrom). If the `layer_numb` and `z_min` are all setted, the `z_min` value will be ignored. -| **vacuum_max** | Float | 9 | Maximal thickness of vacuum (Angstrom). -| vacuum_min | Float | 3.0 | Minimal thickness of vacuum (Angstrom). Default value is 2 times atomic radius. -| **vacuum_resol** | List of float | [0.5, 1 ] | Interval of thichness of vacuum. If size of `vacuum_resol` is 1, the interval is fixed to its value. If size of `vacuum_resol` is 2, the interval is `vacuum_resol[0]` before `mid_point`, otherwise `vacuum_resol[1]` after `mid_point`. -| **millers** | List of list of Integer | [[1,0,0]] | Miller indices. -| relax_incar | String | "....../INCAR" | Path of INCAR for relaxation in VASP. **Necessary** if `stages` include 1. -| **scale** | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells. -| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR. -| **pert_numb** | Integer | 30 | Number of pertubations for each POSCAR. -| **pert_box** | Float | 0.03 | Percentage of Perturbation for cells. -| **pert_atom** | Float | 0.01 | Pertubation of each atoms (Angstrom). -| **coll_ndata** | Integer | 5000 | Maximal number of collected data. - - -## Run: Main Process of Generator - - -You may call the main process by: -`dpgen run PARAM MACHINE`. - - -The whole process of generator will contain a series of iterations, succussively undertaken in order such as heating the system to certain temperature. - -In each iteration, there are three stages of work, namely, `00.train 01.model_devi 02.fp`. - -+ 00.train: DP-GEN will train several (default 4) models based on initial and generated data. The only difference between these models is the random seed for neural network initialization. - -+ 01.model_devi : represent for model-deviation. Model-deviation engine in `01.model_devi` can be chosen between Molecular Dynamics(LAMMPS and GROMACS) or Structures Prediction(CALYPSO). DP-GEN will use models obtained from 00.train to run Molecular Dynamics or to run structure optimization with ASE in CALYPSO. Larger deviation for structure properties (default is force of atoms) means less accuracy of the models. Using this criterion, a few structures will be selected and put into next stage `02.fp` for more accurate calculation based on First Principles. - -+ 02.fp : Selected structures will be calculated by first principles methods(default VASP). DP-GEN will obtain some new data and put them together with initial data and data generated in previous iterations. After that a new training will be set up and DP-GEN will enter next iteration! - -DP-GEN identifies the current stage by a record file, `record.dpgen`, which will be created and upgraded by codes.Each line contains two number: the first is index of iteration, and the second ,ranging from 0 to 9 ,records which stage in each iteration is currently running. - -0,1,2 correspond to make_train, run_train, post_train. DP-GEN will write scripts in `make_train`, run the task by specific machine in `run_train` and collect result in `post_train`. The records for model_devi and fp stage follow similar rules. - - -In `PARAM`, you can specialize the task as you expect. - - -```json -{ - "type_map": [ - "H", - "C" - ], - "mass_map": [ - 1, - 12 - ], - "init_data_prefix": "....../init/", - "init_data_sys": [ - "CH4.POSCAR.01x01x01/02.md/sys-0004-0001/deepmd" - ], - - "sys_configs_prefix": "....../init/", - "sys_configs": [ - [ - "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale*/00000*/POSCAR" - ], - [ - "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale*/00001*/POSCAR" - ] - ], - - "_comment": " that's all ", - "numb_models": 4, - "default_training_param": { - "model": { - "type_map": [ - "H", - "C" - ], - "descriptor": { - "type": "se_a", - "sel": [ - 16, - 4 - ], - "rcut_smth": 0.5, - "rcut": 5, - "neuron": [ - 120, - 120, - 120 - ], - "resnet_dt": true, - "axis_neuron": 12, - "seed": 1 - }, - "fitting_net": { - "neuron": [ - 25, - 50, - 100 - ], - "resnet_dt": false, - "seed": 1 - } - }, - "learning_rate": { - "type": "exp", - "start_lr": 0.001, - "decay_steps": 100, - "decay_rate": 0.95 - }, - "loss": { - "start_pref_e": 0.02, - "limit_pref_e": 2, - "start_pref_f": 1000, - "limit_pref_f": 1, - "start_pref_v": 0.0, - "limit_pref_v": 0.0 - }, - "training": { - "set_prefix": "set", - "stop_batch": 2000, - "batch_size": 1, - "disp_file": "lcurve.out", - "disp_freq": 1000, - "numb_test": 4, - "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" - } - }, - "model_devi_dt": 0.002, - "model_devi_skip": 0, - "model_devi_f_trust_lo": 0.05, - "model_devi_f_trust_hi": 0.15, - "model_devi_clean_traj": true, - "model_devi_jobs": [ - { - "sys_idx": [ - 0 - ], - "temps": [ - 100 - ], - "press": [ - 1.0 - ], - "trj_freq": 10, - "nsteps": 300, - "ensemble": "nvt", - "_idx": "00" - }, - { - "sys_idx": [ - 1 - ], - "temps": [ - 100 - ], - "press": [ - 1.0 - ], - "trj_freq": 10, - "nsteps": 3000, - "ensemble": "nvt", - "_idx": "01" - } - ], - "fp_style": "vasp", - "shuffle_poscar": false, - "fp_task_max": 20, - "fp_task_min": 1, - "fp_pp_path": "....../methane/", - "fp_pp_files": [ - "POTCAR" - ], - "fp_incar": "....../INCAR_methane" -} -``` - -The following table gives explicit descriptions on keys in `PARAM`. - -The bold notation of key (such aas **type_map**) means that it's a necessary key. - - Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| *#Basics* -| **type_map** | List of string | ["H", "C"] | Atom types -| **mass_map** | List of float | [1, 12] | Standard atom weights. -| **use_ele_temp** | int | 0 | Currently only support fp_style vasp. 0(default): no electron temperature. 1: eletron temperature as frame parameter. 2: electron temperature as atom parameter. -| *#Data* - | init_data_prefix | String | "/sharedext4/.../data/" | Prefix of initial data directories - | ***init_data_sys*** | List of string|["CH4.POSCAR.01x01x01/.../deepmd"] |Directories of initial data. You may use either absolute or relative path here. Systems will be detected recursively in the directories. - | ***sys_format*** | String | "vasp/poscar" | Format of initial data. It will be `vasp/poscar` if not set. - | init_batch_size | String of integer | [8] | Each number is the batch_size of corresponding system for training in `init_data_sys`. One recommended rule for setting the `sys_batch_size` and `init_batch_size` is that `batch_size` mutiply number of atoms ot the stucture should be larger than 32. If set to `auto`, batch size will be 32 divided by number of atoms. | - | sys_configs_prefix | String | "/sharedext4/.../data/" | Prefix of `sys_configs` - | **sys_configs** | List of list of string | [
["/sharedext4/.../POSCAR"],
["....../POSCAR"]
] | Containing directories of structures to be explored in iterations.Wildcard characters are supported here. | -| sys_batch_size | List of integer | [8, 8] | Each number is the batch_size for training of corresponding system in `sys_configs`. If set to `auto`, batch size will be 32 divided by number of atoms. | -| *#Training* -| **numb_models** | Integer | 4 (recommend) | Number of models to be trained in `00.train`. | -| training_iter0_model_path | list of string | ["/path/to/model0_ckpt/", ...] | The model used to init the first iter training. Number of element should be equal to `numb_models` | -| training_init_model | bool | False | Iteration > 0, the model parameters will be initilized from the model trained at the previous iteration. Iteration == 0, the model parameters will be initialized from `training_iter0_model_path`. | -| **default_training_param** | Dict | | Training parameters for `deepmd-kit` in `00.train`.
You can find instructions from here: (https://github.com/deepmodeling/deepmd-kit)..
| -| dp_compress | bool | false | Use `dp compress` to compress the model. Default is false. | -| *#Exploration* -| **model_devi_dt** | Float | 0.002 (recommend) | Timestep for MD | -| **model_devi_skip** | Integer | 0 | Number of structures skipped for fp in each MD -| **model_devi_f_trust_lo** | Float or List of float or Dict[str, float] | 0.05 | Lower bound of forces for the selection. If List, should be set for each index in `sys_configs`, respectively. | -| **model_devi_f_trust_hi** | Float or List of float or Dict[str, float] | 0.15 | Upper bound of forces for the selection. If List, should be set for each index in `sys_configs`, respectively. | -| **model_devi_v_trust_lo** | Float or List of float or Dict[str, float] | 1e10 | Lower bound of virial for the selection. If List, should be set for each index in `sys_configs`, respectively. Should be used with DeePMD-kit v2.x. | -| **model_devi_v_trust_hi** | Float or List of float or Dict[str, float] | 1e10 | Upper bound of virial for the selection. If List, should be set for each index in `sys_configs`, respectively. Should be used with DeePMD-kit v2.x. | -| model_devi_adapt_trust_lo | Boolean | False | Adaptively determines the lower trust levels of force and virial. This option should be used together with `model_devi_numb_candi_f`, `model_devi_numb_candi_v` and optionally with `model_devi_perc_candi_f` and `model_devi_perc_candi_v`. `dpgen` will make two sets: 1. From the frames with force model deviation lower than `model_devi_f_trust_hi`, select `max(model_devi_numb_candi_f, model_devi_perc_candi_f*n_frames)` frames with largest force model deviation. 2. From the frames with virial model deviation lower than `model_devi_v_trust_hi`, select `max(model_devi_numb_candi_v, model_devi_perc_candi_v*n_frames)` frames with largest virial model deviation. The union of the two sets is made as candidate dataset| -| model_devi_numb_candi_f | Int | 10 | See `model_devi_adapt_trust_lo`.| -| model_devi_numb_candi_v | Int | 0 | See `model_devi_adapt_trust_lo`.| -| model_devi_perc_candi_f | Float | 0.0 | See `model_devi_adapt_trust_lo`.| -| model_devi_perc_candi_v | Float | 0.0 | See `model_devi_adapt_trust_lo`.| -| model_devi_f_avg_relative | Boolean | False | Normalized the force model deviations by the RMS force magnitude along the trajectory. This key should not be used with `use_relative`. | -| **model_devi_clean_traj** | Boolean or Int | true | If type of model_devi_clean_traj is boolean type then it denote whether to clean traj folders in MD since they are too large. If it is Int type, then the most recent n iterations of traj folders will be retained, others will be removed. | -| **model_devi_nopbc** | Boolean | False | Assume open boundary condition in MD simulations. | -| model_devi_activation_func | List of list of string | [["tanh","tanh"],["tanh","gelu"],["gelu","tanh"],["gelu","gelu"]] | Set activation functions for models, length of the List should be the same as `numb_models`, and two elements in the list of string respectively assign activation functions to the embedding and fitting nets within each model. *Backward compatibility*: the orginal "List of String" format is still supported, where embedding and fitting nets of one model use the same activation function, and the length of the List should be the same as `numb_models`| -| **model_devi_jobs** | [
{
"sys_idx": [0],
"temps":
[100],
"press":
[1],
"trj_freq":
10,
"nsteps":
1000,
"ensembles":
"nvt"
},
...
] | List of dict | Settings for exploration in `01.model_devi`. Each dict in the list corresponds to one iteration. The index of `model_devi_jobs` exactly accord with index of iterations | -| **model_devi_jobs["sys_idx"]** | List of integer | [0] | Systems to be selected as the initial structure of MD and be explored. The index corresponds exactly to the `sys_configs`. | -| **model_devi_jobs["temps"]** | List of integer | [50, 300] | Temperature (**K**) in MD -| **model_devi_jobs["press"]** | List of integer | [1,10] | Pressure (**Bar**) in MD -| **model_devi_jobs["trj_freq"]** | Integer | 10 | Frequecy of trajectory saved in MD. | -| **model_devi_jobs["nsteps"]** | Integer | 3000 | Running steps of MD. | -| **model_devi_jobs["ensembles"]** | String | "nvt" | Determining which ensemble used in MD, **options** include “npt” and “nvt”. | -| model_devi_jobs["neidelay"] | Integer | "10" | delay building until this many steps since last build | -| model_devi_jobs["taut"] | Float | "0.1" | Coupling time of thermostat (ps) | -| model_devi_jobs["taup"] | Float | "0.5" | Coupling time of barostat (ps) | -| model_devi_jobs["model_devi_f_trust_lo"]
model_devi_jobs["model_devi_f_trust_hi"]
model_devi_jobs["model_devi_v_trust_lo"]
model_devi_jobs["model_devi_v_trust_hi"] | Float or Dict[str, float] | See global model_devi config above like **model_devi_f_trust_lo**. For dict, should be set for each index in sys_idx, respectively. | -| *#Labeling* -| **fp_style** | string | "vasp" | Software for First Principles. **Options** include “vasp”, “pwscf”, “siesta” and “gaussian” up to now. | -| **fp_task_max** | Integer | 20 | Maximum of structures to be calculated in `02.fp` of each iteration. | -| **fp_task_min** | Integer | 5 | Minimum of structures to calculate in `02.fp` of each iteration. | -| fp_accurate_threshold | Float | 0.9999 | If the accurate ratio is larger than this number, no fp calculation will be performed, i.e. fp_task_max = 0. | -| fp_accurate_soft_threshold | Float | 0.9999 | If the accurate ratio is between this number and `fp_accurate_threshold`, the fp_task_max linearly decays to zero. | -| fp_cluster_vacuum | Float | None | If the vacuum size is smaller than this value, this cluster will not be choosen for labeling | -| *fp_style == VASP* -| **fp_pp_path** | String | "/sharedext4/.../ch4/" | Directory of psuedo-potential file to be used for 02.fp exists. | -| **fp_pp_files** | List of string | ["POTCAR"] | Psuedo-potential file to be used for 02.fp. Note that the order of elements should correspond to the order in `type_map`. | -|**fp_incar** | String | "/sharedext4/../ch4/INCAR" | Input file for VASP. INCAR must specify KSPACING and KGAMMA. -|**fp_aniso_kspacing** | List of integer | [1.0,1.0,1.0] | Set anisotropic kspacing. Usually useful for 1-D or 2-D materials. Only support VASP. If it is setting the KSPACING key in INCAR will be ignored. -|cvasp| Boolean | true | If `cvasp` is true, DP-GEN will use Custodian to help control VASP calculation. -| *fp_style == Gaussian* -| **use_clusters** | Boolean | false | If set to `true`, clusters will be taken instead of the whole system. This option does not work with DeePMD-kit 0.x. -| **cluster_cutoff**| Float | 3.5 | The cutoff radius of clusters if `use_clusters` is set to `true`. -| **fp_params** | Dict | | Parameters for Gaussian calculation. -|**fp_params["keywords"]** | String or list | "mn15/6-31g** nosymm scf(maxcyc=512)" | Keywords for Gaussian input. -|**fp_params["multiplicity"]**| Integer or String | 1 | Spin multiplicity for Gaussian input. If set to `auto`, the spin multiplicity will be detected automatically. If set to `frag`, the "fragment=N" method will be used. -|**fp_params["nproc"]** | Integer| 4 | The number of processors for Gaussian input. -| *fp_style == siesta* -| **use_clusters** | Boolean | false | If set to `true`, clusters will be taken instead of the whole system. This option does not work with DeePMD-kit 0.x. -| **cluster_cutoff**| Float | 3.5 | The cutoff radius of clusters if `use_clusters` is set to `true`. -| **fp_params** | Dict | | Parameters for siesta calculation. -|**fp_params["ecut"]** | Integer | 300 | Define the plane wave cutoff for grid. -|**fp_params["ediff"]**| Float | 1e-4 | Tolerance of Density Matrix. -|**fp_params["kspacing"]** | Float| 0.4 | Sample factor in Brillouin zones. -|**fp_params["mixingweight"]** | Float| 0.05 | Proportion a of output Density Matrix to be used for the input Density Matrix of next SCF cycle (linear mixing). -|**fp_params["NumberPulay"]** | Integer| 5 | Controls the Pulay convergence accelerator. -| *fp_style == cp2k* -| **user_fp_params** | Dict | |Parameters for cp2k calculation. find detail in manual.cp2k.org. only the kind section must be set before use. we assume that you have basic knowledge for cp2k input. -| **external_input_path** | String | | Conflict with key:user_fp_params, use the template input provided by user, some rules should be followed, read the following text in detail. -| *fp_style == ABACUS* -| **user_fp_params** | Dict | |Parameters for ABACUS INPUT. find detail [Here](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/input-main.md#out-descriptor). If `deepks_model` is set, the model file should be in the pseudopotential directory. You can also set `KPT` file by adding `k_points` that corresponds to a list of six integers in this dictionary. -| **fp_orb_files** | List | |List of atomic orbital files. The files should be in pseudopotential directory. -| **fp_dpks_descriptor** | String | |DeePKS descriptor file name. The file should be in pseudopotential directory. - -One can choose the model-deviation engine by specifying the key `model_devi_engine`. If `model_devi_engine` is not specified, the default model-deviation engine will be LAMMPS. - -There are some new keys needed to be added into `param` and `machine` if CALYPSO as model-deviation engine. - -The bold notation of key (such as **calypso_path**) means that it's a necessary key. - - Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| *in param file* -| **model_devi_engine** | string | "calypso" | CALYPSO as model-deviation engine.| -| **calypso_input_path** | string | "/home/zhenyu/workplace/debug" | The absolute path of CALYPSO input file named input.dat(PSTRESS and fmax should be included), when this keys exists, all the iters will use the same CALYPSO input file until reach the number of max iter specified by **model_devi_max_iter** and **model_devi_jobs** key will not work.| -| **model_devi_max_iter** | int | 10 | The max iter number code can run, it works when **calypso_input_path** exists.| -| **model_devi_jobs** | List of Dict | [{ "times":[3],"NameOfAtoms":["Al","Cu"],"NumberOfAtoms":[1,10],"NumberOfFormula":[1,2],"Volume":[300],"DistanceOfIon":[[ 1.48,1.44],[ 1.44,1.41]],"PsoRatio":[0.6],"PopSize":[5],"MaxStep":[3],"ICode":[1],"Split":"T"},...] | Settings for exploration in `01.model_devi`. Different number in `times` List means different iteration index and iterations mentioned in List wil use same CALYPSO parameters.| -| **model_devi_jobs["times"]** | List of int | [0,1,2] | Different number in `times` List means different iteration index and iterations mentioned in List wil use same CALYPSO parameters.| -| **model_devi_jobs["NameOfAtoms"]** | List of string |["Al","Cu"] | Parameter of CALYPSO input file, means the element species of structures to be generated. | -| **model_devi_jobs["NumberOfAtoms"]** | List of int |[1,10] | Parameter of CALYPSO input file, means the number of atoms for each chemical species in one formula unit. | -| **model_devi_jobs["NumberOfFormula"]** | List of int |[1,2] | Parameter of CALYPSO input file, means the range of formula unit per cell. | -| **model_devi_jobs["Volume"]** | List of int |[300] | Parameter of CALYPSO input file, means the colume per formula unit(angstrom^3). | -| **model_devi_jobs["DistanceOfIon"]** | List of float |[[ 1.48,1.44],[ 1.44,1.41]] | Parameter of CALYPSO input file, means minimal distance between atoms of each chemical species. Unit is in angstrom. | -| **model_devi_jobs["PsoRatio"]** | List of float |[0.6] | Parameter of CALYPSO input file, means the proportion of the structures generated by PSO. | -| **model_devi_jobs["PopSize"]** | List of int |[5] | Parameter of CALYPSO input file, means the number of structures to be generated in one step in CALYPSO. | -| **model_devi_jobs["MaxStep"]** | List of int |[3] | Parameter of CALYPSO input file, means the number of max step in CALYPSO.| -| **model_devi_jobs["ICode"]** | List of int |[13] | Parameter of CALYPSO input file, means the chosen of local optimization, 1 is vasp and 13 is ASE with dp. | -| **model_devi_jobs["Split"]** | String |"T" | Parameter of CALYPSO input file, means that generating structures and optimizing structures are split into two parts, in dpgen workflow, Split must be T. | -| **model_devi_jobs["PSTRESS"]** | List of float |[0.001] | Same as PSTRESS in INCAR. | -| **model_devi_jobs["fmax"]** | List of float |[0.01] | The convergence criterion is that the force on all individual atoms should be less than *fmax*. | -| *in machine file* -| **model_devi["deepmdkit_python"]** | String | "/home/zhenyu/soft/deepmd-kit/bin/python" | A python path with deepmd package. | -| **model_devi["calypso_path"]** | string | "/home/zhenyu/workplace/debug" | The absolute path of calypso.x.| - -#### Rules for cp2k input at dictionary form - Converting cp2k input is very simple as dictionary used to dpgen input. You just need follow some simple rule: -- kind section parameter must be provide -- replace `keyword` in cp2k as `keyword` in dict. -- replace `keyword parameter` in cp2k as `value` in dict. -- replace `section name` in cp2k as `keyword` in dict. . The corresponding value is a `dict`. -- repalce `section parameter` in cp2k as `value` with dict. keyword `"_"` -- `repeat section` in cp2k just need to be written once with repeat parameter as list. - -If you want to use your own paramter, just write a corresponding dictionary. The `COORD` section will be filled by dpgen automatically, therefore do not include this in dictionary. The `OT` or `Diagonalization` section is require for semiconductor or metal system. For specific example, have a look on `example` directory. - -Here are examples for setting: - ```python - - #minimal information you should provide for input - #other we have set other parameters in code, if you want to - #use your own paramter, just write a corresponding dictionary - "user_fp_params": { - "FORCE_EVAL":{ - "DFT":{ - "BASIS_SET_FILE_NAME": "path", - "POTENTIAL_FILE_NAME": "path", - "SCF":{ - "OT":{ "keyword":"keyword parameter", "keyword2":"keyword parameter" } - } - } - "SUBSYS":{ - "KIND":{ - "_": ["N","C","H"], - "POTENTIAL": ["GTH-PBE-q5","GTH-PBE-q4", "GTH-PBE-q1"], - "BASIS_SET": ["DZVP-MOLOPT-GTH","DZVP-MOLOPT-GTH","DZVP-MOLOPT-GTH"] - } - } - } - } - ``` - -#### Rules for use cp2k template input provided by user - -See Full example template.inp and dpgen input parameter file in - -`tests/generator/cp2k_make_fp_files/exinput/template.inp` and `tests/generator/param-mgo-cp2k-exinput.json` - -Here is example for provide external input - -```python - { - "_comment": " 02.fp ", - "fp_style": "cp2k", - "shuffle_poscar": false, - "fp_task_max": 100, - "fp_task_min": 10, - "fp_pp_path": ".", - "fp_pp_files": [], - "external_input_path": "./cp2k_make_fp_files/exinput/template.inp", - "_comment": " that's all - } -``` - -the following essential section should be provided in user template - -``` - - &FORCE_EVAL - # add this line if you need to fit virial - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES ON - &END FORCES - # add this line if you need to fit virial - &STRESS_TENSOR ON - &END FORCES - &END PRINT - &SUBSYS - &CELL - ABC LEFT FOR DPGEN - &END CELL - &COORD - @include coord.xyz - &END COORD - &END SUBSYS -&END FORCE_EVAL -``` - -## Test: Auto-test for Deep Generator -### configure and param.json -At this step, we assume that you have prepared some graph files like `graph.*.pb` and the particular pseudopotential `POTCAR`. - -The main code of this step is -``` -dpgen test PARAM MACHINE -``` -where `PARAM` and `MACHINE` are both json files. `MACHINE` is the same as above. - -The whole program contains a series of tasks shown as follows. In each task, there are three stages of work, generate, run and compute. -+ `00.equi`:(default task) the equilibrium state +DP-GEN contains the following workflows: -+ `01.eos`: the equation of state +* [`dpgen run`](https://docs.deepmodeling.com/projects/dpgen/en/latest/run/): Main process of Deep Generator. +* [Init](https://docs.deepmodeling.com/projects/dpgen/en/latest/init/): Generating initial data. + * `dpgen init_bulk`: Generating initial data for bulk systems. + * `dpgen init_surf`: Generating initial data for surface systems. + * `dpgen init_reaction`: Generating initial data for reactive systems. +* [`dpgen simplify`](https://docs.deepmodeling.com/projects/dpgen/en/latest/simplify/): Reducing the amount of existing dataset. +* [`dpgen autotest`](https://docs.deepmodeling.com/projects/dpgen/en/latest/autotest/): Autotest for Deep Potential. -+ `02.elastic`: the elasticity like Young's module +For detailed usage and parameters, read [DP-GEN documentation](https://docs.deepmodeling.com/projects/dpgen/). -+ `03.vacancy`: the vacancy formation energy +## Tutorials and examples -+ `04.interstitial`: the interstitial formation energy +* [Tutorials](https://tutorials.deepmodeling.com/en/latest/Tutorials/DP-GEN/): basic tutorials for DP-GEN. +* [Examples](examples): input files in [JSON](https://docs.python.org/3/library/json.html) format. +* [Publications](https://deepmodeling.com/blog/papers/dpgen/): Published research articles using DP-GEN. +* [User guide](https://docs.deepmodeling.com/projects/dpgen/en/latest/user-guide/): frequently asked questions listed in troubleshooting. -+ `05.surf`: the surface formation energy - -Dpgen auto_test will auto make dir for each task it tests, the dir name is the same as the dir name. And the test results will in a plain text file named result. For example `cat ./01.eos/Al/std-fcc/deepmd/result` - - -We take Al as an example to show the parameter settings of `param.json`. -The first part is the fundamental setting for particular alloy system. -```json - "_comment": "models", - "potcar_map" : { - "Al" : "/somewhere/POTCAR" - }, - "conf_dir":"confs/Al/std-fcc", - "key_id":"API key of Material project", - "task_type":"deepmd", - "task":"eos", -``` - -You need to add the specified paths of necessary `POTCAR` files in "potcar_map". The different `POTCAR` paths are separated by commas. -Then you also need to add the folder path of particular configuration, which contains `POSCAR` file. -``` -"confs/[element or alloy]/[std-* or mp-**]" -std-*: standard structures, * can be fcc, bcc, hcp and so on. -mp-**: ** means Material id from Material Project. -``` -Usually, if you add the relative path of POSCAR as the above format, -`dpgen test` will check the existence of such file and automatically downloads the standard and existed configurations of the given element or alloy from Materials Project and stores them in **confs** folder, which needs the API key of Materials project. - -+ `task_type` contains 3 optional types for testing, i.e. **vasp**, **deepmd** and **meam**. -+ `task` contains 7 options, **equi**, **eos**, **elastic**, **vacancy**, **interstitial**, **surf** and **all**. The option **all** can do all the tasks. - -It is worth noting that the subsequent tasks need to rely on the calculation results of the equilibrium state, so it is necessary to give priority to the calculation of the equilibrium state while testing. And due to the stable consideration, we recommand you to test the equilibrium state of **vasp** before other tests. - -The second part is the computational settings for vasp and lammps. According to your actual needs， you can choose to add the paths of specific INCAR or use the simplified INCAR by setting `vasp_params`. The priority of specified INCAR is higher than using `vasp_params`. The most important setting is to add the folder path `model_dir` of **deepmd** model and supply the corresponding element type map. Besides, `dpgen test` also is able to call common lammps packages, such as **meam**. -```json -"relax_incar":"somewhere/relax_incar", -"scf_incar":"somewhere/scf_incar", -"vasp_params": { - "ecut": 650, - "ediff": 1e-6, - "kspacing": 0.1, - "kgamma": false, - "npar": 1, - "kpar": 1, - "_comment": " that's all " - }, - "lammps_params": { - "model_dir":"somewhere/example/Al_model", - "type_map":["Al"], - "model_name":false, - "model_param_type":false - }, -``` -The last part is the optional settings for various tasks mentioned above. You can change the parameters according to actual needs. - - -param.json in a dictionary. - -| Fields | Type | Example | Discription | -| :---------------- | :--------------------- | :------------- | :----------------| -| potcar_map | dict | {"Al": "example/POTCAR"} |a dict like { "element" : "position of POTCAR" } | -| conf_dir | path like string | "confs/Al/std-fcc" | the dir which contains vasp's POSCAR | -| key_id | string| "DZIwdXCXg1fiXXXXXX" |the API key of Material project| -| task_type | string | "vasp" | task type, one of deepmd vasp meam | -| task | string or list | "equi" | task, one or several tasks from { equi, eos, elastic, vacancy, interstitial, surf } or all stands for all tasks | -| vasp_params| dict | seeing below | params relating to vasp INCAR| -| lammps_params | dict| seeing below| params relating to lammps | - -The keys in param["vasp_params"] is shown below. - -| Fields | Type | Example | Discription | -| :---------------- | :--------------------- | :---------------- | :----------------| -| ecut | real number | 650 | the plane wave cutoff for grid. | -| ediff | real number | 1e-6 |Tolerance of Density Matrix | -| kspacing | real number | 0.1 | Sample factor in Brillouin zones | -| kgamma | boolen | false | whether generate a Gamma centered grid | -| npar | positive integer | 1 | the number of k-points that are to be treated in parallel | -| kpar | positive integer | 1 | the number of bands that are treated in parallel | - -the keys in param["lammps_params"]. - -| Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| model_dir | path like string | "example/Al_model" | the model dir which contains .pb file | -| type_map | list of string | ["Al"] | a list contains the element, usually useful for multiple element situation | -| model_name | boolean | false | | -| model_param_type | boolean | false | | - -### auto_test tasks -#### 00.equi -```json - "_comment":"00.equi", - "store_stable":true, -``` -+ `store_stable`:(boolean) whether to store the stable energy and volume - -param.json. - -| Field | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| EpA(eV) | real number | -3.7468 | the potential energy of a atom| -| VpA(A^3)| real number | 16.511| theEquilibrium volume of a atom | - -test results -``` -conf_dir: EpA(eV) VpA(A^3) -confs/Al/std-fcc -3.7468 16.511 -``` - -| Field | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| EpA(eV) | real number | -3.7468 | the potential energy of a atom| -| VpA(A^3)| real number | 16.511| theEquilibrium volume of a atom | - -#### 01.eos -```json - "_comment": "01.eos", - "vol_start": 12, - "vol_end": 22, - "vol_step": 0.5, -``` -+ `vol_start`, `vol_end` and `vol_step` determine the volumetric range and accuracy of the **eos**. - -test results -``` -conf_dir:confs/Al/std-fcc -VpA(A^3) EpA(eV) -15.500 -3.7306 -16.000 -3.7429 -16.500 -3.7468 -17.000 -3.7430 -``` - - -| Field | Type| Example| Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| EpA(eV) | list of real number | [15.5,16.0,16.5,17.0] | the potential energy of a atom in quilibrium state| -| VpA(A^3)| list of real number |[-3.7306, -3.7429, -3.746762, -3.7430] | the equilibrium volume of a atom | - -#### 02.elastic -```json - "_comment": "02.elastic", - "norm_deform": 2e-2, - "shear_deform": 5e-2, -``` -+ `norm_deform` and `shear_deform` are the scales of material deformation. -This task uses the stress-strain relationship to calculate the elastic constant. - -|Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| norm_deform | real number | 0.02 | uniaxial deformation range | -| shear_deform | real number | 0.05| shear deformation range | - -test results -``` -conf_dir:confs/Al/std-fcc -130.50 57.45 54.45 4.24 0.00 0.00 -57.61 130.31 54.45 -4.29 -0.00 -0.00 -54.48 54.48 133.32 -0.00 -0.00 -0.00 -4.49 -4.02 -0.89 33.78 0.00 -0.00 --0.00 -0.00 -0.00 -0.00 33.77 4.29 -0.00 -0.00 -0.00 -0.00 4.62 36.86 -# Bulk Modulus BV = 80.78 GPa -# Shear Modulus GV = 36.07 GPa -# Youngs Modulus EV = 94.19 GPa -# Poission Ratio uV = 0.31 -``` - -| Field | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| elastic module(GPa)| 6*6 matrix of real number| [[130.50 57.45 54.45 4.24 0.00 0.00] [57.61 130.31 54.45 -4.29 -0.00 -0.00] [54.48 54.48 133.32 -0.00 -0.00 -0.00] [4.49 -4.02 -0.89 33.78 0.00 -0.00] [-0.00 -0.00 -0.00 -0.00 33.77 4.29] [0.00 -0.00 -0.00 -0.00 4.62 36.86]]| Voigt-notation elastic module;sequence of row and column is (xx, yy, zz, yz, zx, xy)| -| bulk modulus(GPa) | real number | 80.78 | bulk modulus | -| shear modulus(GPa) | real number | 36.07 | shear modulus | -| Youngs Modulus(GPa) | real number | 94.19 | Youngs Modulus| -| Poission Ratio | real number | 0.31 | Poission Ratio | - - - -#### 03.vacancy -```json - "_comment":"03.vacancy", - "supercell":[3,3,3], -``` -+ `supercell`:(list of integer) the supercell size used to generate vacancy defect and interstitial defect - -|Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| supercell | list of integer | [3,3,3] | the supercell size used to generate vacancy defect and interstitial defect | - -test result -``` -conf_dir:confs/Al/std-fcc -Structure: Vac_E(eV) E(eV) equi_E(eV) -struct-3x3x3-000: 0.859 -96.557 -97.416 -``` -| Field | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -|Structure| list of string |['struct-3x3x3-000'] | structure name| -| Vac_E(eV) | real number |0.723 | the vacancy formation energy | -| E(eV) | real number | -96.684 | potential energy of the vacancy configuration | -| equi_E(eV) | real number |-97.407 | potential energy of the equilibrium state| - -#### 04.interstitial -```json - "_comment":"04.interstitial", - "insert_ele":["Al"], - "reprod-opt":false, -``` -+ `insert_ele`:(list of string) the elements used to generate point interstitial defect -+ `repord-opt`:(boolean) whether to reproduce trajectories of interstitial defect - -|Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| insert_ele | list of string | ["Al"] | the elements used to generate point interstitial defect | -| reprod-opt | boolean | false | whether to reproduce trajectories of interstitial defect| - -test result -``` -conf_dir:confs/Al/std-fcc -Insert_ele-Struct: Inter_E(eV) E(eV) equi_E(eV) -struct-Al-3x3x3-000: 3.919 -100.991 -104.909 -struct-Al-3x3x3-001: 2.681 -102.229 -104.909 -``` -| Field | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -|Structure| string |'struct-Al-3x3x3-000' | structure name| -| Inter_E(eV) | real number |0.723 | the interstitial formation energy | -| E(eV) | real number | -96.684 | potential energy of the interstitial configuration | -| equi_E(eV) | real number |-97.407 | potential energy of the equilibrium state| - -#### 05.surface - -```json - "_comment": "05.surface", - "min_slab_size": 10, - "min_vacuum_size": 11, - "_comment": "pert xz to work around vasp bug...", - "pert_xz": 0.01, - "max_miller": 2, - "static-opt":false, - "relax_box":false, -``` -+ `min_slab_size` and `min_vacuum_size` are the minimum size of slab thickness and the vacuume width. -+ `pert_xz` is the perturbation through xz direction used to compute surface energy. -+ `max_miller` (integer) is the maximum miller index -+ `static-opt`:(boolean) whether to use atomic relaxation to compute surface energy. if false, the structure will be relaxed. -+ `relax_box`:(boolean) set true if the box is relaxed, otherwise only relax atom positions. - -|Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| min_slab_size| real number| 10 | the minimum size of slab thickness | -|min_vacuum_size | real number| 11 | the minimum size of the vacuume width | -|pert_xz | real number| 0.01 | the perturbation through xz direction used to compute surface energy | -|max_miller | integer| 2 | the maximum miller index | -|static-opt|boolean| false | whether to use atomic relaxation to compute surface energy. if false, the structure will be relaxed. | -|relax_box | boolean | false | set true if the box is relaxed, otherwise only relax atom positions | - -test result -``` -conf_dir:confs/Al/std-fcc -Miller_Indices: Surf_E(J/m^2) EpA(eV) equi_EpA(eV) -struct-000-m1.1.1m: 0.673 -3.628 -3.747 -struct-001-m2.2.1m: 0.917 -3.592 -3.747 -``` -| Field | Type | Example| Discription| -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -|Miller_Indices| string | struct-000-m1.1.1m | Miller Indices| -|Surf_E(J/m^2)| real number | 0.673 | the surface formation energy | -| EpA(eV) | real number | -3.628 | potential energy of the surface configuration | -| equi_EpA | real number | -3.747 | potential energy of the equilibrium state| - -### The content of the auto_test -To know what actually will dpgen autotest do, including the lammps and vasp script, the input file and atom configuration file auto_test will generate, please refer to https://hackmd.io/@yeql5ephQLaGJGgFgpvIDw/rJY1FO92B - -## Simplify -When you have a dataset containing lots of repeated data, this step will help you simplify your dataset. The workflow contains three stages: train, model_devi, and fp. The train stage and the fp stage are as the same as the run step, and the model_devi stage will calculate model deviations of the rest data that has not been confirmed accurate. Data with small model deviations will be confirmed accurate, while the program will pick data from those with large model deviations to the new dataset. - -Use the following script to start the workflow: -```bash -dpgen simplify param.json machine.json -``` - -Here is an example of `param.json` for QM7 dataset: -```json -{ - "type_map": [ - "C", - "H", - "N", - "O", - "S" - ], - "mass_map": [ - 12.011, - 1.008, - 14.007, - 15.999, - 32.065 - ], - "pick_data": "/scratch/jz748/simplify/qm7", - "init_data_prefix": "", - "init_data_sys": [], - "sys_batch_size": [ - "auto" - ], - "numb_models": 4, - "default_training_param": { - "model": { - "type_map": [ - "C", - "H", - "N", - "O", - "S" - ], - "descriptor": { - "type": "se_a", - "sel": [ - 7, - 16, - 3, - 3, - 1 - ], - "rcut_smth": 1.00, - "rcut": 6.00, - "neuron": [ - 25, - 50, - 100 - ], - "resnet_dt": false, - "axis_neuron": 12 - }, - "fitting_net": { - "neuron": [ - 240, - 240, - 240 - ], - "resnet_dt": true - } - }, - "learning_rate": { - "type": "exp", - "start_lr": 0.001, - "decay_steps": 10, - "decay_rate": 0.99 - }, - "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, - "start_pref_pf": 0, - "limit_pref_pf": 0 - }, - "training": { - "set_prefix": "set", - "stop_batch": 10000, - "disp_file": "lcurve.out", - "disp_freq": 1000, - "numb_test": 1, - "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" - }, - "fp_style": "gaussian", - "shuffle_poscar": false, - "fp_task_max": 1000, - "fp_task_min": 10, - "fp_pp_path": "/home/jzzeng/", - "fp_pp_files": [], - "fp_params": { - "keywords": "mn15/6-31g** force nosymm scf(maxcyc=512)", - "nproc": 28, - "multiplicity": 1, - "_comment": " that's all " - }, - "init_pick_number":100, - "iter_pick_number":100, - "e_trust_lo":1e10, - "e_trust_hi":1e10, - "f_trust_lo":0.25, - "f_trust_hi":0.45, - "_comment": " that's all " -} -``` - -Here `pick_data` is the directory to data to simplify where the program recursively detects systems `System` with `deepmd/npy` format. `init_pick_number` and `iter_pick_number` are the numbers of picked frames. `e_trust_lo`, `e_trust_hi` mean the range of the deviation of the frame energy, and `f_trust_lo` and `f_trust_hi` mean the range of the max deviation of atomic forces in a frame. `fp_style` can only be `gaussian` currently. Other parameters are as the same as those of generator. - - -## Set up machine -### new dpdispatcher update note -dpdispatcher Update Note: -dpdispatcher has updated and the api of `machine.json` is changed. -dpgen will use new dpdispatcher if the key `api_version` in dpgen's `machine.json`'s value is equal or large than `1.0`. - -And dpgen will use old dpdispatcher if the key `api_version` is not specified in `machine.json` or the `api_version` is smaller than `1.0`. -This gurantees that the old `machine.json`s still work. - -And for now dpdispatcher is maintained on a seperate repo. -The repo link: https://github.com/deepmodeling/dpdispatcher - -The api of new dpdispatcher is close to old one except for a few changes. - -The new `machine.json` examples can be seen [here](https://docs.deepmodeling.org/projects/dpdispatcher/en/latest/getting-started.html) - -And Here are the explanations of the keys in [machine](https://docs.deepmodeling.org/projects/dpdispatcher/en/latest/machine.html) -[resources](https://docs.deepmodeling.org/projects/dpdispatcher/en/latest/resources.html). - - -Here is a example `machine.json` for dpgen's new dpdispatcher. -Please check the [documents](https://deepmd.readthedocs.io/projects/dpdispatcher/en/latest/) for more information about new dpdispatcher. - -an example of new dpgen's machine.json -```json -{ - "api_version": "1.0", - "train": - { - "command": "dp", - "machine": { - "batch_type": "PBS", - "context_type": "SSHContext", - "local_root": "./", - "remote_root": "/home/user1234/work_path_dpdispatcher_test", - "remote_profile": { - "hostname": "39.xxx.xx.xx", - "username": "user1234" - } - }, - "resources": { - "number_node": 1, - "cpu_per_node": 4, - "gpu_per_node": 1, - "queue_name": "T4_4_15", - "group_size": 1, - "custom_flags":["#SBATCH --mem=32G"], - "strategy": {"if_cuda_multi_devices": true}, - "para_deg": 3, - "source_list": ["/home/user1234/deepmd.1.2.4.env"] - } - }, - "model_devi": - { - "command": "lmp", - "machine":{ - "batch_type": "PBS", - "context_type": "SSHContext", - "local_root": "./", - "remote_root": "/home/user1234/work_path_dpdispatcher_test", - "remote_profile": { - "hostname": "39.xxx.xx.xx", - "username": "user1234" - } - }, - "resources": { - "number_node": 1, - "cpu_per_node": 4, - "gpu_per_node": 1, - "queue_name": "T4_4_15", - "group_size": 5, - "source_list": ["/home/user1234/deepmd.1.2.4.env"] - } - }, - "fp": - { - "command": "vasp_std", - "machine":{ - "batch_type": "PBS", - "context_type": "SSHContext", - "local_root": "./", - "remote_root": "/home/user1234/work_path_dpdispatcher_test", - "remote_profile": { - "hostname": "39.xxx.xx.xx", - "username": "user1234" - } - }, - "resources": { - "number_node": 1, - "cpu_per_node": 32, - "gpu_per_node": 0, - "queue_name": "G_32_128", - "group_size": 1, - "source_list": ["~/vasp.env"] - } - } -} -``` -note1: the key "local_root" in dpgen's machine.json is always `./` - -### old dpdispatcher - -When switching into a new machine, you may modifying the `MACHINE`, according to the actual circumstance. Once you have finished, the `MACHINE` can be re-used for any DP-GEN tasks without any extra efforts. - -An example for `MACHINE` is: -```json -{ - "train": - { - "machine": { - "batch": "slurm", - "hostname": "localhost", - "port": 22, - "username": "Angus", - "work_path": "....../work" - }, - "resources": { - "numb_node": 1, - "numb_gpu": 1, - "task_per_node": 4, - "partition": "AdminGPU", - "exclude_list": [], - "source_list": [ - "....../train_tf112_float.env" - ], - "module_list": [], - "time_limit": "23:0:0", - "qos": "data" - }, - "command": "USERPATH/dp" - }, - "model_devi": - { - "machine": { - "batch": "slurm", - "hostname": "localhost", - "port": 22, - "username": "Angus", - "work_path": "....../work" - }, - "resources": { - "numb_node": 1, - "numb_gpu": 1, - "task_per_node": 2, - "partition": "AdminGPU", - "exclude_list": [], - "source_list": [ - "......./lmp_tf112_float.env" - ], - "module_list": [], - "time_limit": "23:0:0", - "qos": "data" - }, - "command": "lmp_serial", - "group_size": 1 - }, - "fp": - { - "machine": { - "batch": "slurm", - "hostname": "localhost", - "port": 22, - "username": "Angus", - "work_path": "....../work" - }, - "resources": { - "task_per_node": 4, - "numb_gpu": 1, - "exclude_list": [], - "with_mpi": false, - "source_list": [], - "module_list": [ - "mpich/3.2.1-intel-2017.1", - "vasp/5.4.4-intel-2017.1", - "cuda/10.1" - ], - "time_limit": "120:0:0", - "partition": "AdminGPU", - "_comment": "that's All" - }, - "command": "vasp_gpu", - "group_size": 1 - } -} -``` -Following table illustrates which key is needed for three types of machine: `train`,`model_devi` and `fp`. Each of them is a list of dicts. Each dict can be considered as an independent environmnet for calculation. - - Key | `train` | `model_devi` | `fp` | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| machine | NEED | NEED | NEED -| resources | NEED | NEED | NEED -| command | NEED |NEED | NEED -| group_size | NEED | NEED | NEED | - -The following table gives explicit descriptions on keys in param.json. - - - Key | Type | Example | Discription | -| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------| -| machine | Dict | | Settings of the machine for TASK. -| resources | Dict | | Resources needed for calculation. -| # Followings are keys in resources -| numb_node | Integer | 1 | Node count required for the job -| task_per_node | Integer | 4 | Number of CPU cores required -| numb_gpu | Integer | Integer | 4 | Number of GPUs required -| manual_cuda_devices | Interger | 1 | Used with key "manual_cuda_multiplicity" specify the gpu number -| manual_cuda_multiplicity |Interger | 5 | Used in 01.model_devi,used with key "manual_cuda_devices" specify the MD program number running on one GPU at the same time,dpgen will automatically allocate MD jobs on different GPU. This can improve GPU usage for GPU like V100. -| node_cpu | Integer | 4 | Only for LSF. The number of CPU cores on each node that should be allocated to the job. -| new_lsf_gpu | Boolean | false | **Only for LSF.** Control whether new syntax of GPU to be enabled. If enabled, DP-GEN will generate line like `#BSUB -gpu num=1:mode=shared:j_exclusive=yes` in job submission script. Only support LSF>=10.1.0.3, and `LSB_GPU_NEW_SYNTAX=Y` should be set. Default: `false`. -| exclusive | Boolean | false | **Only for LSF, and only take effect when `new_lsf_gpu` enabled.** Control whether enable `j_exclusive` during running. Default: `false`. -| source_list | List of string | "....../vasp.env" | Environment needed for certain job. For example, if "env" is in the list, 'source env' will be written in the script. -| module_list | List of string | [ "Intel/2018", "Anaconda3"] | For example, If "Intel/2018" is in the list, "module load Intel/2018" will be written in the script. -| partition | String | "AdminGPU" | Partition / queue in which to run the job. | -| time_limit | String (time format) | 23:00:00 | Maximal time permitted for the job | -mem_limit | Interger | 16 | Maximal memory permitted to apply for the job. -| with_mpi | Boolean | true | Deciding whether to use mpi for calculation. If it's true and machine type is Slurm, "srun" will be prefixed to `command` in the script. -| qos | "string"| "bigdata" | Deciding priority, dependent on particular settings of your HPC. -| allow_failure | Boolean | false | Allow the command to return a non-zero exit code. -| # End of resources -| command | String | "lmp_serial" | Executable path of software, such as `lmp_serial`, `lmp_mpi` and `vasp_gpu`, `vasp_std`, etc. -| group_size | Integer | 5 | DP-GEN will put these jobs together in one submitting script. -| user_forward_files | List of str | ["/path_to/vdw_kernel.bindat"] | These files will be uploaded in each calculation task. You should make sure provide the path exists. -| user_backward_files | List of str | ["HILLS"] | Besides DP-GEN's normal output, these files will be downloaded after each calculation. You should make sure these files can be generated. - -## Troubleshooting -1. The most common problem is whether two settings correspond with each other, including: - - The order of elements in `type_map` and `mass_map` and **`fp_pp_files`**. - - Size of `init_data_sys` and `init_batch_size`. - - Size of `sys_configs` and `sys_batch_size`. - - Size of `sel_a` and actual types of atoms in your system. - - Index of `sys_configs` and `sys_idx` - -2. Please verify the directories of `sys_configs`. If there isnt's any POSCAR for `01.model_devi` in one iteration, it may happen that you write the false path of `sys_configs`. -3. Correct format of JSON file. -4. In `02.fp`, total cores you require through `task_per_node` should be devided by `npar` times `kpar`. -5. The frames of one system should be larger than `batch_size` and `numb_test` in `default_training_param`. It happens that one iteration adds only a few structures and causes error in next iteration's training. In this condition, you may let `fp_task_min` be larger than `numb_test`. ## License The project dpgen is licensed under [GNU LGPLv3.0](./LICENSE). + +## Contributing + +DP-GEN is maintained by [DeepModeling's developers](https://docs.deepmodeling.com/projects/dpgen/en/latest/credits.html). Contributors are always welcome. diff --git a/doc/CONTRIBUTING.md b/doc/CONTRIBUTING.md deleted file mode 100644 index 31a8996a1..000000000 --- a/doc/CONTRIBUTING.md +++ /dev/null @@ -1,10 +0,0 @@ -# DP-GEN Contributing Guide -Welcome to [DP-GEN](https://github.com/deepmodeling/dpgen/tree/master/dpgen) ! - - -## How to contribute -DP-GEN adopts the same convention as other softwares in DeepModeling Community. -You can first refer to DeePMD-kit's -[Contributing guide](https://github.com/deepmodeling/deepmd-kit/edit/devel/CONTRIBUTING.md) -and [Developer guide](https://github.com/deepmodeling/deepmd-kit/edit/devel/doc/development/index.md). - diff --git a/doc/README.md b/doc/README.md deleted file mode 100644 index ef178ce8e..000000000 --- a/doc/README.md +++ /dev/null @@ -1,4 +0,0 @@ -# How to contribute - -- If you want to add the documentation of a toy model, simply put your file in the directory doc/toymodels/ and push; -- If you want to add a new directory for a new category of instructions, make a new directory and add it in doc/index.rst. diff --git a/doc/autotest/Auto-test.md b/doc/autotest/Auto-test.md new file mode 100644 index 000000000..b49d28516 --- /dev/null +++ b/doc/autotest/Auto-test.md @@ -0,0 +1,114 @@ +## Autotest Overview: Autotest for Deep Generator +Suppose that we have a potential (can be DFT, DP, MEAM ...), `autotest` helps us automatically calculate M properties on N configurations. The folder where the `autotest` runs is called the working directory of `autotest`. Different potentials should be tested in different working directories. + +A property is tested in three steps: `make`, `run` and `post`. `make` prepares all computational tasks that are needed to calculate the property. For example to calculate EOS, `make` prepares a series of tasks, each of which has a scaled configuration with certain volume, and all necessary input files necessary for starting a VASP, ABACUS, or LAMMPS calculations. `run` sends all the computational tasks to remote computational resources defined in a machine configuration file like `machine.json`, and automatically collects the results when remote calculations finish. `post` calculates the desired property from the collected results. + +### Relaxation + +The relaxation of a structure should be carried out before calculating all other properties: +```bash +dpgen autotest make relax.json +dpgen autotest run relax.json machine.json +dpgen autotest post relax.json +``` +If, for some reasons, the main program terminated at stage `run`, one can easily restart with the same command. +`relax.json` is the parameter file. An example for `deepmd` relaxation is given as: +```json +{ + "structures": "confs/mp-*", + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0, "Mg": 1} + }, + "relaxation": {} +} +``` + +where the key `structures` provides the structures to relax. `interaction` is provided with `deepmd`, and other options are `vasp`, `abacus`, `meam`... + +### Task type +There are now six task types implemented in the package: `vasp`, `abacus`, `deepmd`, `meam`, `eam_fs`, and `eam_alloy`. An `inter.json` file in json format containing the interaction parameters will be written in the directory of each task after `make`. We give input examples of the `interaction` part for each type below: + +**VASP**: + +The default of `potcar_prefix` is "". +```json + "interaction": { + "type": "vasp", + "incar": "vasp_input/INCAR", + "potcar_prefix":"vasp_input", + "potcars": {"Al": "POTCAR.al", "Mg": "POTCAR.mg"} + } +``` +**ABACUS**: + +The default of `potcar_prefix` is "". The path of potcars/orb_files/deepks_desc is `potcar_prefix` + `potcars`/`orb_files`/`deepks_desc`. +```json + "interaction": { + "type": "abacus", + "incar": "abacus_input/INPUT", + "potcar_prefix":"abacus_input", + "potcars": {"Al": "pseudo_potential.al", "Mg": "pseudo_potential.mg"}, + "orb_files": {"Al": "numerical_orb.al", "Mg": "numerical_orb.mg"}, + "atom_masses": {"Al": 26.9815, "Mg":24.305}, + "deepks_desc": "jle.orb" + } +``` +**deepmd**: + +**Only 1** model can be used in autotest in one working directory. + +```json + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0, "Mg": 1} + } +``` +**meam**: + +Please make sure the [USER-MEAMC package](https://lammps.sandia.gov/doc/Packages_details.html#pkg-user-meamc) has already been installed in LAMMPS. +```json + "interaction": { + "type": "meam", + "model": ["meam.lib","AlMg.meam"], + "type_map": {"Al": 1, "Mg": 2} + } +``` +**eam_fs & eam_alloy**: + +Please make sure the [MANYBODY package](https://lammps.sandia.gov/doc/Packages_details.html#pkg-manybody) has already been installed in LAMMPS +```json + "interaction": { + "type": "eam_fs (eam_alloy)", + "model": "AlMg.eam.fs (AlMg.eam.alloy)", + "type_map": {"Al": 1, "Mg": 2} + } +``` + +### Property type + +Now the supported property types are `eos`, `elastic`, `vacancy`, `interstitial`, `surface`, and `gamma`. Before property tests, `relaxation` should be done first or the relaxation results should be present in the corresponding directory `confs/mp-*/relaxation/relax_task`. A file named `task.json` in json format containing the property parameter will be written in the directory of each task after `make` step. Multiple property tests can be performed simultaneously. + +## Make run and post + +There are three operations in auto test package, namely `make`, `run`, and `post`. Here we take `eos` property as an example for property type. + +### Make +The `INCAR`, `POSCAR`, `POTCAR` input files for VASP or `in.lammps`, `conf.lmp`, and the interatomic potential files for LAMMPS will be generated in the directory `confs/mp-*/relaxation/relax_task` for relaxation or `confs/mp-*/eos_00/task.[0-9]*[0-9]` for EOS. The `machine.json` file is not needed for `make`. Example: +```bash +dpgen autotest make relaxation.json +``` + +### Run +The jobs would be dispatched according to the parameter in `machine.json` file and the calculation results would be sent back. Example: +```bash +dpgen autotest run relaxation.json machine.json +``` + +### Post +The post process of calculation results would be performed. `result.json` in json format will be generated in `confs/mp-*/relaxation/relax_task` for relaxation and `result.json` in json format and `result.out` in txt format in `confs/mp-*/eos_00` for EOS. The `machine.json` file is also not needed for `post`. Example: +```bash +dpgen autotest post relaxation.json +``` diff --git a/doc/autotest/index.rst b/doc/autotest/index.rst new file mode 100644 index 000000000..4c393354b --- /dev/null +++ b/doc/autotest/index.rst @@ -0,0 +1,53 @@ +========================== +Auto test +========================== + +.. _Guidelines:: + +.. toctree:: + :maxdepth: 2 + :caption: Guidelines + + Auto-test + +.. _Main-components:: + +.. toctree:: + :maxdepth: 2 + :caption: Main components + + Task-type + Property-type + Make-run-and-post + +.. _Structure-relaxation:: + +.. toctree:: + :maxdepth: 2 + :caption: Structure relaxation + + relaxation/index.rst + +.. _Property:: + +.. toctree:: + :maxdepth: 2 + :caption: Property + + property/index.rst + +.. _Refine:: + +.. toctree:: + :maxdepth: 2 + :caption: Refine + + refine/index.rst + +.. _Reproduce:: + +.. toctree:: + :maxdepth: 2 + :caption: Reproduce + + reproduce/index.rst diff --git a/doc/autotest/property/Property-get-started-and-input-examples.md b/doc/autotest/property/Property-get-started-and-input-examples.md new file mode 100644 index 000000000..0e1cc9a7d --- /dev/null +++ b/doc/autotest/property/Property-get-started-and-input-examples.md @@ -0,0 +1,119 @@ +## Property get started and input examples + +Here we take deepmd for example and the input file for other task types is similar. + +```json +{ + "structures": ["confs/std-*"], + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0} + }, + "properties": [ + { + "type": "eos", + "vol_start": 0.9, + "vol_end": 1.1, + "vol_step": 0.01 + }, + { + "type": "elastic", + "norm_deform": 1e-2, + "shear_deform": 1e-2 + }, + { + "type": "vacancy", + "supercell": [3, 3, 3], + "start_confs_path": "../vasp/confs" + }, + { + "type": "interstitial", + "supercell": [3, 3, 3], + "insert_ele": ["Al"], + "conf_filters":{"min_dist": 1.5}, + "cal_setting": {"input_prop": "lammps_input/lammps_high"} + }, + { + "type": "surface", + "min_slab_size": 10, + "min_vacuum_size":11, + "max_miller": 2, + "cal_type": "static" + }, + { + "type": "gamma", + "lattice_type": "fcc", + "miller_index": [1, 1, 1], + "displace_direction": [1, 1, 0], + "supercell_size": [1, 1, 10], + "min_vacuum_size": 10, + "add_fix": ["true", "true", "false"], + "n_steps": 20 + } + ] +} +``` +Universal key words for properties + +Key words | data structure | example | description +---|---|---|--- +**type** | String | "eos" | property type +skip | Boolean | true | whether to skip current property or not +start_confs_path | String | "../vasp/confs" | start from the equilibrium configuration in other path only for the current property type +cal_setting["input_prop"] | String | "lammps_input/lammps_high" |input commands file +cal_setting["overwrite_interaction"] | Dict | | overwrite the interaction in the `interaction` part only for the current property type + +other parameters in `cal_setting` and `cal_type` in `relaxation` also apply in `property`. + +Key words for **EOS** + +Key words | data structure | example | description +---|---|---|--- +**vol_start** | Float | 0.9 | the starting volume related to the equilibrium structure +**vol_end** | Float | 1.1 | the biggest volume related to the equilibrium structure +**vol_step** | Float | 0.01 | the volume increment related to the equilibrium structure +vol_abs | Boolean | false | whether to treat vol_start, vol_end and vol_step as absolute volume or not (as relative volume), default = false + +Key words for **Elastic** + +Key words | data structure | example | description +---|---|---|--- +norm_deform | Float | 1e-2 | deformation in xx, yy, zz, default = 1e-2 +shear_deform | Float | 1e-2 | deformation in other directions, default = 1e-2 + +Key words for **Vacancy** + +Key words | data structure | example | description +---|---|---|--- +supercell | List of Int | [3,3,3] | the supercell to be constructed, default = [1,1,1] + +Key words for **Interstitial** + +Key words | data structure | example | description +---|---|---|--- +**insert_ele** | List of String | ["Al"] | the element to be inserted +supercell | List of Int | [3,3,3] | the supercell to be constructed, default = [1,1,1] +conf_filters | Dict | "min_dist": 1.5 | filter out the undesirable configuration +bcc_self | Boolean | false | whether to do the self-interstitial calculations for bcc structures, default = false + +Key words for **Surface** + +Key words | data structure | example | description +---|---|---|--- +**min_slab_size** | Int | 10 | minimum size of slab thickness +**min_vacuum_size** | Int | 11 | minimum size of vacuum width +pert_xz | Float | 0.01 | perturbation through xz direction used to compute surface energy, default = 0.01 +max_miller | Int | 2 | the maximum miller index, default = 2 + +Key words for **Gamma** + +Key words | data structure | example | description +---|---|---|--- +**lattice_type** | String | "fcc" | "bcc" or "fcc" at this stage +**miller_index** | List of Int | [1,1,1] | slip plane for gamma-line calculation +**displace_direction** | List of Int | [1,1,0] | slip direction for gamma-line calculation +supercell_size | List of Int | [1,1,10] | the supercell to be constructed, default = [1,1,5] +min_vacuum_size | Int or Float | 10 | minimum size of vacuum width, default = 20 +add_fix | List of String | ['true','true','false'] | whether to fix atoms in the direction, default = ['true','true','false'] (standard method) +n_steps | Int | 20 | Number of points for gamma-line calculation, default = 10 \ No newline at end of file diff --git a/doc/autotest/property/Property-make.md b/doc/autotest/property/Property-make.md new file mode 100644 index 000000000..1b7faed8f --- /dev/null +++ b/doc/autotest/property/Property-make.md @@ -0,0 +1,163 @@ +## Property make + +```bash +dpgen autotest make property.json +``` +**EOS output:** + +``` +confs/std-fcc/eos_00/ +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- task.000000 +| |-- conf.lmp +| |-- eos.json +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps +| |-- inter.json +| |-- POSCAR +| |-- POSCAR.orig -> ../../relaxation/relax_task/CONTCAR +| `-- task.json +|-- task.000001 +| |-- conf.lmp +| |-- eos.json +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps +| |-- inter.json +| |-- POSCAR +| |-- POSCAR.orig -> ../../relaxation/relax_task/CONTCAR +| `-- task.json +... +`-- task.000019 + |-- conf.lmp + |-- eos.json + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps + |-- inter.json + |-- POSCAR + |-- POSCAR.orig -> ../../relaxation/relax_task/CONTCAR + `-- task.json +``` + +`eos.json` records the `volume` and `scale` of the corresponding task. + +**Elastic output:** + +``` +confs/std-fcc/elastic_00/ +|-- equi.stress.json +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +|-- POSCAR -> ../relaxation/relax_task/CONTCAR +|-- task.000000 +| |-- conf.lmp +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps -> ../in.lammps +| |-- inter.json +| |-- POSCAR +| |-- strain.json +| `-- task.json +|-- task.000001 +| |-- conf.lmp +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps -> ../in.lammps +| |-- inter.json +| |-- POSCAR +| |-- strain.json +| `-- task.json +... +`-- task.000023 + |-- conf.lmp + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- POSCAR + |-- strain.json + `-- task.json +``` + +`equi.stress.json` records the stress information of the equilibrium task and `strain.json` records the deformation information of the corresponding task. + +**Vacancy output:** + +``` +confs/std-fcc/vacancy_00/ +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +|-- POSCAR -> ../relaxation/relax_task/CONTCAR +`-- task.000000 + |-- conf.lmp + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- POSCAR + |-- supercell.json + `-- task.json +``` +`supercell.json` records the supercell size information of the corresponding task. + +**Interstitial output:** + +``` +confs/std-fcc/interstitial_00/ +|-- element.out +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +|-- POSCAR -> ../relaxation/relax_task/CONTCAR +|-- task.000000 +| |-- conf.lmp +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps -> ../in.lammps +| |-- inter.json +| |-- POSCAR +| |-- supercell.json +| `-- task.json +`-- task.000001 + |-- conf.lmp + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- POSCAR + |-- supercell.json + `-- task.json +``` + +`element.out` records the inserted element type of each task and `supercell.json` records the supercell size information of the corresponding task. + +**Surface output:** + +``` +confs/std-fcc/surface_00/ +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +|-- POSCAR -> ../relaxation/relax_task/CONTCAR +|-- task.000000 +| |-- conf.lmp +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps -> ../in.lammps +| |-- inter.json +| |-- miller.json +| |-- POSCAR +| |-- POSCAR.tmp +| `-- task.json +|-- task.000001 +| |-- conf.lmp +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps -> ../in.lammps +| |-- inter.json +| |-- miller.json +| |-- POSCAR +| |-- POSCAR.tmp +| `-- task.json +... +`-- task.000008 + |-- conf.lmp + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- miller.json + |-- POSCAR + |-- POSCAR.tmp + `-- task.json +``` + +`miller.json` records the miller index of the corresponding task. diff --git a/doc/autotest/property/Property-post.md b/doc/autotest/property/Property-post.md new file mode 100644 index 000000000..5b31b1806 --- /dev/null +++ b/doc/autotest/property/Property-post.md @@ -0,0 +1,7 @@ +## Property-post + +Use command +```bash +dpgen autotest post property.json +``` +to post results as `result.json` and `result.out` in each property's path. \ No newline at end of file diff --git a/doc/autotest/property/Property-run.md b/doc/autotest/property/Property-run.md new file mode 100644 index 000000000..d4aa7a1af --- /dev/null +++ b/doc/autotest/property/Property-run.md @@ -0,0 +1,6 @@ +## Property run + +```bash +nohup dpgen autotest run property.json machine-ali.json > run.result 2>&1 & +``` +the result file `log.lammps`, `dump.relax`, and `outlog` would be sent back. diff --git a/doc/autotest/property/index.rst b/doc/autotest/property/index.rst new file mode 100644 index 000000000..dbf433cba --- /dev/null +++ b/doc/autotest/property/index.rst @@ -0,0 +1,12 @@ +========================== +Property +========================== + +.. toctree:: + :maxdepth: 2 + + Property-get-started-and-input-examples + Property-make + Property-run + Property-post + properties/index.rst \ No newline at end of file diff --git a/doc/autotest/property/properties/EOS-get-started-and-input-examples.md b/doc/autotest/property/properties/EOS-get-started-and-input-examples.md new file mode 100644 index 000000000..b7662d206 --- /dev/null +++ b/doc/autotest/property/properties/EOS-get-started-and-input-examples.md @@ -0,0 +1,27 @@ +## EOS get started and input examples + +Equation of State (EOS) here calculates the energies of the most stable structures as a function of volume. Users can refer to Figure 4 of the [dpgen CPC paper](https://www.sciencedirect.com/science/article/pii/S001046552030045X?via%3Dihub) for more information of EOS. + +#### An example of the input file for EOS by VASP: + +```json +{ + "structures": ["confs/mp-*","confs/std-*","confs/test-*"], + "interaction": { + "type": "vasp", + "incar": "vasp_input/INCAR", + "potcar_prefix":"vasp_input", + "potcars": {"Al": "POTCAR.al", "Mg": "POTCAR.mg"} + }, + "properties": [ + { + "type": "eos", + "vol_start": 0.9, + "vol_end": 1.1, + "vol_step": 0.01 + } + ] +} +``` + +`vol_start` is the starting volume relative to the equilibrium structure, `vol_step` is the volume increment step relative to the equilibrium structure, and the biggest relative volume is smaller than `vol_end`. diff --git a/doc/autotest/property/properties/EOS-make.md b/doc/autotest/property/properties/EOS-make.md new file mode 100644 index 000000000..97f7c1215 --- /dev/null +++ b/doc/autotest/property/properties/EOS-make.md @@ -0,0 +1,17 @@ +## EOS make + +**Step 1.** Before `make` in EOS, the equilibrium configuration `CONTCAR` must be present in `confs/mp-*/relaxation`. + +**Step 2.** For the input example in the previous section, when we do `make`, 40 tasks would be generated as `confs/mp-*/eos_00/task.000000, confs/mp-*/eos_00/task.000001, ... , confs/mp-*/eos_00/task.000039`. The suffix `00` is used for possible `refine` later. + +**Step 3.** If the task directory, for example `confs/mp-*/eos_00/task.000000` is not empty, the old input files in it including `INCAR`, `POSCAR`, `POTCAR`, `conf.lmp`, `in.lammps` would be deleted. + +**Step 4.** In each task directory, `POSCAR.orig` would link to `confs/mp-*/relaxation/CONTCAR`. Then the `scale` parameter can be calculated as: + +```txt +scale = (vol_current / vol_equi) ** (1. / 3.) +``` + +`vol_current` is the corresponding volume per atom of the current task and `vol_equi` is the volume per atom of the equilibrium configuration. Then the `poscar_scale` function in `dpgen.auto_test.lib.vasp` module would help to generate `POSCAR` file with `vol_current` in `confs/mp-*/eos_00/task.[0-9]*[0-9]`. + +**Step 5.** According to the task type, the input file including `INCAR`, `POTCAR` or `conf.lmp`, `in.lammps` would be written in every `confs/mp-*/eos_00/task.[0-9]*[0-9]`. \ No newline at end of file diff --git a/doc/autotest/property/properties/EOS-post.md b/doc/autotest/property/properties/EOS-post.md new file mode 100644 index 000000000..b6c1ccd45 --- /dev/null +++ b/doc/autotest/property/properties/EOS-post.md @@ -0,0 +1,35 @@ +## EOS post + +The post processing of EOS would go to every directory in `confs/mp-*/eos_00` and do the post processing. Let's suppose we are now in `confs/mp-100/eos_00` and there are `task.000000, task.000001,..., task.000039` in this directory. By reading `inter.json` file in every task directory, the task type can be determined and the energy and force information of every task can further be obtained. By appending the `dict` of energy and force into a list, an example of the list with 1 atom is given as: +```txt +[ + {"energy": E1, "force": [fx1, fy1, fz1]}, + {"energy": E2, "force": [fx2, fy2, fz2]}, + ... + {"energy": E40, "force": [fx40, fy40, fz40]} +] +``` +Then the volume can be calculated from the task id and the corresponding energy can be obtained from the list above. Finally, there would be `result.json` in json format and `result.out` in txt format in `confs/mp-100/eos_00` containing the EOS results. + +An example of `result.json` is give as: +```txt +{ + "14.808453313267595": -3.7194474, + "14.972991683415014": -3.7242038, + ... + "17.934682346068534": -3.7087655 +} +``` + +An example of `result.out` is given below: + +```txt +onf_dir: /root/auto_test_example/deepmd/confs/std-fcc/eos_00 + VpA(A^3) EpA(eV) + 14.808 -3.7194 + 14.973 -3.7242 + ... ... + 17.935 -3.7088 +``` + + diff --git a/doc/autotest/property/properties/EOS-run.md b/doc/autotest/property/properties/EOS-run.md new file mode 100644 index 000000000..f2800e13e --- /dev/null +++ b/doc/autotest/property/properties/EOS-run.md @@ -0,0 +1,5 @@ +## EOS run + +The work path of each task should be in the form like `confs/mp-*/eos_00` and all task is in the form like `confs/mp-*/eos_00/task.[0-9]*[0-9]`. + +When we dispatch tasks, we would go through every individual work path in the list `confs/mp-*/eos_00`, and then submit `task.[0-9]*[0-9]` in each work path. diff --git a/doc/autotest/property/properties/Elastic-get-started-and-input-examples.md b/doc/autotest/property/properties/Elastic-get-started-and-input-examples.md new file mode 100644 index 000000000..543d689fd --- /dev/null +++ b/doc/autotest/property/properties/Elastic-get-started-and-input-examples.md @@ -0,0 +1,30 @@ +## Elastic get started and input examples + +Here we calculate the mechanical properties which include elastic constants (C11 to C66), bulk modulus Bv, shear modulus Gv, Youngs modulus Ev, and Poission ratio Uv of a certain crystal structure. + +#### An example of the input file for Elastic by deepmd: + +```json +{ + "structures": ["confs/mp-*","confs/std-*","confs/test-*"], + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0, "Mg": 1} + }, + "properties": [ + { + "type": "elastic", + "norm_deform": 1e-2, + "shear_deform": 1e-2 + } + ] +} +``` + +Here the default values of `norm_deform` and `shear_deform` are **1e-2** and **1e-2**, respectively. A list of `norm_strains` and `shear_strains` would be generated as below: + +```bash +[-norm_def, -0.5 * norm_def, 0.5 * norm_def, norm_def] +[-shear_def, -0.5 * shear_def, 0.5 * shear_def, shear_def] +``` diff --git a/doc/autotest/property/properties/Elastic-make.md b/doc/autotest/property/properties/Elastic-make.md new file mode 100644 index 000000000..70a7e96d0 --- /dev/null +++ b/doc/autotest/property/properties/Elastic-make.md @@ -0,0 +1,43 @@ +## Elastic make + +**Step 1.** The `DeformedStructureSet` module in [pymatgen.analysis.elasticity.strain](https://pymatgen.org/pymatgen.analysis.elasticity.strain.html) is used to generate a set of independently deformed structures. `equi.stress.out` file is written to record the equilibrium stress in the Elastic directory. For the example in the previous section, `equi.stress.out` should be in `confs/mp-*/elastic_00`. + +**Step 2.** If there are `init_from_suffix` and `output_suffix` parameter in the `properties` part, the [refine process](../../refine/Refine-get-started-and-input-examples) follows. Else, the deformed structure (`POSCAR`) and strain information (`strain.out`) are written in the task directory, for example, in `confs/mp-*/elastic_00/task.000000`. + +**Step 3.** When doing `elastic` by VASP, `ISIF=2`. When doing by LAMMPS, the following `in.lammps` would be written. + +```txt +units metal +dimension 3 +boundary p p p +atom_style atomic +box tilt large +read_data conf.lmp +mass 1 1 +mass 2 1 +neigh_modify every 1 delay 0 check no +pair_style deepmd frozen_model.pb +pair_coeff +compute mype all pe +thermo 100 +thermo_style custom step pe pxx pyy pzz pxy pxz pyz lx ly lz vol c_mype +dump 1 all custom 100 dump.relax id type xs ys zs fx fy fz +min_style cg +minimize 0 1.000000e-10 5000 500000 +variable N equal count(all) +variable V equal vol +variable E equal "c_mype" +variable Pxx equal pxx +variable Pyy equal pyy +variable Pzz equal pzz +variable Pxy equal pxy +variable Pxz equal pxz +variable Pyz equal pyz +variable Epa equal ${E}/${N} +variable Vpa equal ${V}/${N} +print "All done" +print "Total number of atoms = ${N}" +print "Final energy per atoms = ${Epa}" +print "Final volume per atoms = ${Vpa}" +print "Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}" +``` diff --git a/doc/autotest/property/properties/Elastic-post.md b/doc/autotest/property/properties/Elastic-post.md new file mode 100644 index 000000000..c55d54e67 --- /dev/null +++ b/doc/autotest/property/properties/Elastic-post.md @@ -0,0 +1,70 @@ +## Elastic post + +The `ElasticTensor` module in [pymatgen.analysis.elasticity.elastic](https://pymatgen.org/pymatgen.analysis.elasticity.elastic.html) is used to get the elastic tensor, Bv, and Gv. The mechanical properties of a crystal structure would be written in `result.json` in json format and `result.out` in txt format. The example of the output file is give below. + +#### result.json + +```json +{ + "elastic_tensor": [ + 134.90955999999997, + 54.329958699999985, + 51.802386099999985, + 3.5745279599999993, + -1.3886325999999648e-05, + -1.9638233999999486e-05, + 54.55840299999999, + 134.59654699999996, + 51.7972336, + -3.53972684, + 1.839568799999963e-05, + 8.756799399999951e-05, + 51.91324859999999, + 51.913292199999994, + 137.01763799999998, + -5.090339399999969e-05, + 6.99251629999996e-05, + 3.736478699999946e-05, + 3.8780564440000007, + -3.770445632, + -1.2766205999999956, + 35.41343199999999, + 2.2479590800000023e-05, + 1.3837692000000172e-06, + -4.959999999495933e-06, + 2.5800000003918792e-06, + 1.4800000030874965e-06, + 2.9000000008417968e-06, + 35.375960199999994, + 3.8608356, + 0.0, + 0.0, + 0.0, + 0.0, + 4.02554856, + 38.375018399999995 + ], + "BV": 80.3153630222222, + "GV": 38.40582656, + "EV": 99.37716395728943, + "uV": 0.2937771799031088 +} +``` + +The order of `elastic_tensor` is C11, C12, ..., C16, C21, C22, ..., C26, ..., C66 and the unit of Bv, Gv, Ev, and uv is GPa. + +#### result.out + +```txt +/root/auto_test_example/deepmd/confs/std-fcc/elastic_00 + 134.91 54.33 51.80 3.57 -0.00 -0.00 + 54.56 134.60 51.80 -3.54 0.00 0.00 + 51.91 51.91 137.02 -0.00 0.00 0.00 + 3.88 -3.77 -1.28 35.41 0.00 0.00 + -0.00 0.00 0.00 0.00 35.38 3.86 + 0.00 0.00 0.00 0.00 4.03 38.38 +# Bulk Modulus BV = 80.32 GPa +# Shear Modulus GV = 38.41 GPa +# Youngs Modulus EV = 99.38 GPa +# Poission Ratio uV = 0.29 +``` diff --git a/doc/autotest/property/properties/Elastic-run.md b/doc/autotest/property/properties/Elastic-run.md new file mode 100644 index 000000000..42c48e2c9 --- /dev/null +++ b/doc/autotest/property/properties/Elastic-run.md @@ -0,0 +1,3 @@ +## Elastic run + +Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/elastic_00` and all task is in the form like `confs/mp-*/elastic_00/task.[0-9]*[0-9]`. diff --git a/doc/autotest/property/properties/Interstitial-get-started-and-input-examples.md b/doc/autotest/property/properties/Interstitial-get-started-and-input-examples.md new file mode 100644 index 000000000..689e0e9fd --- /dev/null +++ b/doc/autotest/property/properties/Interstitial-get-started-and-input-examples.md @@ -0,0 +1,27 @@ +## Interstitial get started and input examples + +`Interstitial` calculates the energy difference when adding an atom into the crystal structure. We need to give the information of `supercell` (default value is [1, 1, 1]) and `insert_ele` list for the element types of the atoms added in. + +#### An example of the input file for Interstitial by deepmd: + +```json +{ + "structures": "confs/mp-*", + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0, "Mg": 1} + }, + "properties": [ + { + "type": "interstitial", + "supercell": [3, 3, 3], + "insert_ele": ["Al"], + "conf_filters":{"min_dist": 1.5}, + "cal_setting": {"input_prop": "lammps_input/lammps_high"} + } + ] +} +``` + +We add a `conf_filters` parameter in `properties` part and this parameter can help to eliminate undesirable structure which can render rather difficult convergence in calculations. In the example above, **"min_dist": 1.5** means if the smallest atomic distance in the structure is less than 1.5 angstrom, the configuration would be eliminated and not used in calculations. diff --git a/doc/autotest/property/properties/Interstitial-make.md b/doc/autotest/property/properties/Interstitial-make.md new file mode 100644 index 000000000..98ee4627a --- /dev/null +++ b/doc/autotest/property/properties/Interstitial-make.md @@ -0,0 +1,7 @@ +## Interstitial make + +**Step 1.** For each element in `insert_ele` list, `InterstitialGenerator` module in [pymatgen.analysis.defects.generators](https://pymatgen.org/pymatgen.analysis.defects.generators.html) would help to generate interstitial structure. The structure would be appended into a list if it can meet the requirements in `conf_filters`. + +**Step 2.** If `refine` is `True`, we do [refine process](../../refine/Refine-get-started-and-input-examples). If `reprod-opt` is `True` (the default is **False**), we do [reproduce process](../../reproduce/Reproduce-get-started-and-input-examples). Else, the vacancy structure (`POSCAR`) and supercell information (`supercell.out`) are written in the task directory, for example, in `confs/mp-*/interstitial_00/task.000000` with the check and possible removing of the old input files like before. + +**Step 3.** In `interstitial` by VASP, `ISIF = 3`. In `interstitial` by LAMMPS, the same `in.lammps` as that in [EOS (change_box is True)](./EOS-make) would be generated with `scale` set to one. diff --git a/doc/autotest/property/properties/Interstitial-post.md b/doc/autotest/property/properties/Interstitial-post.md new file mode 100644 index 000000000..37c650352 --- /dev/null +++ b/doc/autotest/property/properties/Interstitial-post.md @@ -0,0 +1,28 @@ +## Interstitial post + +For `Interstitial`, we need to calculate the energy difference between a crystal structure with and without atom added in. +The examples of the output files `result.json` in json format and `result.out` in txt format are given below. + +#### result.json +```json +{ + "Al-[3, 3, 3]-task.000000": [ + 4.022952000000004, + -100.84773, + -104.870682 + ], + "Al-[3, 3, 3]-task.000001": [ + 2.7829520000000088, + -102.08773, + -104.870682 + ] +} +``` + +#### result.out +```txt +/root/auto_test_example/deepmd/confs/std-fcc/interstitial_00 +Insert_ele-Struct: Inter_E(eV) E(eV) equi_E(eV) +Al-[3, 3, 3]-task.000000: 4.023 -100.848 -104.871 +Al-[3, 3, 3]-task.000001: 2.783 -102.088 -104.871 +``` diff --git a/doc/autotest/property/properties/Interstitial-run.md b/doc/autotest/property/properties/Interstitial-run.md new file mode 100644 index 000000000..454e2e76e --- /dev/null +++ b/doc/autotest/property/properties/Interstitial-run.md @@ -0,0 +1,3 @@ +## Interstitial run + +Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/interstitial_00` and all task is in the form like `confs/mp-*/interstitial_00/task.[0-9]*[0-9]`. diff --git a/doc/autotest/property/properties/Surface-get-started-and-input-examples.md b/doc/autotest/property/properties/Surface-get-started-and-input-examples.md new file mode 100644 index 000000000..9c10cc059 --- /dev/null +++ b/doc/autotest/property/properties/Surface-get-started-and-input-examples.md @@ -0,0 +1,25 @@ +## Surface get started and input examples + +`Surface` calculates the surface energy. We need to give the information of `min_slab_size`, `min_vacuum_size`, `max_miller` (default value is 2), and `pert_xz` which means perturbations in xz and will help work around vasp bug. + +#### An example of the input file for Surface by deepmd: + +```json +{ + "structures": "confs/mp-*", + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0, "Mg": 1} + }, + "properties": [ + { + "type": "surface", + "min_slab_size": 10, + "min_vacuum_size":11, + "max_miller": 2, + "cal_type": "static" + } + ] +} +``` diff --git a/doc/autotest/property/properties/Surface-make.md b/doc/autotest/property/properties/Surface-make.md new file mode 100644 index 000000000..b305e9086 --- /dev/null +++ b/doc/autotest/property/properties/Surface-make.md @@ -0,0 +1,5 @@ +## Surface make + +**Step 1.** Based on the equilibrium configuration, `generate_all_slabs` module in [pymatgen.core.surface](https://pymatgen.org/pymatgen.core.surface.html) would help to generate surface structure list with using `max_miller`, `min_slab_size`, and `min_vacuum_size` parameters. + +**Step 2.** If `refine` is True, we do [refine process](../../refine/Refine-get-started-and-input-examples). If `reprod-opt` is True (the default is False), we do [reproduce process](../../reproduce/Reproduce-get-started-and-input-examples). Otherwise, the surface structure (`POSCAR`) with perturbations in xz and miller index information (`miller.out`) are written in the task directory, for example, in `confs/mp-*/interstitial_00/task.000000` with the check and possible removing of the old input files like before. diff --git a/doc/autotest/property/properties/Surface-post.md b/doc/autotest/property/properties/Surface-post.md new file mode 100644 index 000000000..5df663241 --- /dev/null +++ b/doc/autotest/property/properties/Surface-post.md @@ -0,0 +1,71 @@ +## Surface post + +For `Surface`, we need to calculate the energy difference between a crystal structure with and without a surface with a certain miller index divided by the surface area. + +The examples of the output files `result.json` in json format and `result.out` in txt format are given below. + +#### result.json +```json +{ + "[1, 1, 1]-task.000000": [ + 0.8051037974207992, + -3.6035018, + -3.7453815 + ], + "[2, 2, 1]-task.000001": [ + 0.9913881928811771, + -3.5781115999999997, + -3.7453815 + ], + "[1, 1, 0]-task.000002": [ + 0.9457333586026173, + -3.5529366000000002, + -3.7453815 + ], + "[2, 2, -1]-task.000003": [ + 0.9868013100872397, + -3.5590607142857142, + -3.7453815 + ], + "[2, 1, 1]-task.000004": [ + 1.0138239046484236, + -3.563035875, + -3.7453815 + ], + "[2, 1, -1]-task.000005": [ + 1.0661817319108005, + -3.5432459166666668, + -3.7453815 + ], + "[2, 1, -2]-task.000006": [ + 1.034003253044026, + -3.550884125, + -3.7453815 + ], + "[2, 0, -1]-task.000007": [ + 0.9569958287615818, + -3.5685403333333334, + -3.7453815 + ], + "[2, -1, -1]-task.000008": [ + 0.9432935501134583, + -3.5774615714285716, + -3.7453815 + ] +} +``` + +#### result.out +```txt +/root/auto_test_example/deepmd/confs/std-fcc/surface_00 +Miller_Indices: Surf_E(J/m^2) EpA(eV) equi_EpA(eV) +[1, 1, 1]-task.000000: 0.805 -3.604 -3.745 +[2, 2, 1]-task.000001: 0.991 -3.578 -3.745 +[1, 1, 0]-task.000002: 0.946 -3.553 -3.745 +[2, 2, -1]-task.000003: 0.987 -3.559 -3.745 +[2, 1, 1]-task.000004: 1.014 -3.563 -3.745 +[2, 1, -1]-task.000005: 1.066 -3.543 -3.745 +[2, 1, -2]-task.000006: 1.034 -3.551 -3.745 +[2, 0, -1]-task.000007: 0.957 -3.569 -3.745 +[2, -1, -1]-task.000008: 0.943 -3.577 -3.745 +``` diff --git a/doc/autotest/property/properties/Surface-run.md b/doc/autotest/property/properties/Surface-run.md new file mode 100644 index 000000000..c32f6d5d7 --- /dev/null +++ b/doc/autotest/property/properties/Surface-run.md @@ -0,0 +1,3 @@ +## Surface run + +Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/surface_00` and all task is in the form like `confs/mp-*/surface_00/task.[0-9]*[0-9]`. diff --git a/doc/autotest/property/properties/Vacancy-get-started-and-input-examples.md b/doc/autotest/property/properties/Vacancy-get-started-and-input-examples.md new file mode 100644 index 000000000..d19ce68f1 --- /dev/null +++ b/doc/autotest/property/properties/Vacancy-get-started-and-input-examples.md @@ -0,0 +1,22 @@ +## Vacancy get started and input examples + +`Vacancy` calculates the energy difference when removing an atom from the crystal structure. We only need to give the information of `supercell` to help calculate the vacancy energy and the default value of `supercell` is [1, 1, 1]. + +#### An example of the input file for Vacancy by deepmd: + +```json +{ + "structures": "confs/mp-*", + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0, "Mg": 1} + }, + "properties": [ + { + "type": "vacancy", + "supercell": [1, 1, 1] + } + ] +} +``` diff --git a/doc/autotest/property/properties/Vacancy-make.md b/doc/autotest/property/properties/Vacancy-make.md new file mode 100644 index 000000000..c11062d03 --- /dev/null +++ b/doc/autotest/property/properties/Vacancy-make.md @@ -0,0 +1,7 @@ +## Vacancy make + +**Step 1.** The `VacancyGenerator` module in [pymatgen.analysis.defects.generators](https://pymatgen.org/pymatgen.analysis.defects.generators.html) is used to generate a set of structures with vacancy. + +**Step 2.** If there are `init_from_suffix` and `output_suffix` parameter in the `properties` part, the [refine process](../../refine/Refine-get-started-and-input-examples) follows. If reproduce is evoked, the [reproduce process](../../reproduce/Reproduce-get-started-and-input-examples) follows. Otherwise, the vacancy structure (`POSCAR`) and supercell information (`supercell.out`) are written in the task directory, for example, in `confs/mp-*/vacancy_00/task.000000` with the check and possible removing of the old input files like before. + +**Step 3.** When doing `vacancy` by VASP, `ISIF = 3`. When doing `vacancy` by LAMMPS, the same `in.lammps` as that in [EOS (change_box is True)](./EOS-make) would be generated with `scale` set to one. diff --git a/doc/autotest/property/properties/Vacancy-post.md b/doc/autotest/property/properties/Vacancy-post.md new file mode 100644 index 000000000..36476d298 --- /dev/null +++ b/doc/autotest/property/properties/Vacancy-post.md @@ -0,0 +1,22 @@ +## Vacancy post + +For `Vacancy`, we need to calculate the energy difference between a crystal structure with and without a vacancy. +The examples of the output files `result.json` in json format and `result.out` in txt format are given below. + +#### result.json +```json +{ + "[3, 3, 3]-task.000000": [ + 0.7352769999999964, + -96.644642, + -97.379919 + ] +} +``` + +#### result.out +```txt +/root/auto_test_example/deepmd/confs/std-fcc/vacancy_00 +Structure: Vac_E(eV) E(eV) equi_E(eV) +[3, 3, 3]-task.000000: 0.735 -96.645 -97.380 +``` diff --git a/doc/autotest/property/properties/Vacancy-run.md b/doc/autotest/property/properties/Vacancy-run.md new file mode 100644 index 000000000..2ce902346 --- /dev/null +++ b/doc/autotest/property/properties/Vacancy-run.md @@ -0,0 +1,3 @@ +## Vacancy run + +Very similar to the `run` operation of `EOS` except for in different directories. Now the work path of each task should be in the form like `confs/mp-*/vacancy_00` and all task is in the form like `confs/mp-*/vacancy_00/task.[0-9]*[0-9]`. diff --git a/doc/autotest/property/properties/index.rst b/doc/autotest/property/properties/index.rst new file mode 100644 index 000000000..697489780 --- /dev/null +++ b/doc/autotest/property/properties/index.rst @@ -0,0 +1,27 @@ +========================== +Properties +========================== + +.. toctree:: + :maxdepth: 2 + + EOS-get-started-and-input-examples + EOS-make + EOS-run + EOS-post + Elastic-get-started-and-input-examples + Elastic-make + Elastic-run + Elastic-post + Vacancy-get-started-and-input-examples + Vacancy-make + Vacancy-run + Vacancy-post + Interstitial-get-started-and-input-examples + Interstitial-make + Interstitial-run + Interstitial-post + Surface-get-started-and-input-examples + Surface-make + Surface-run + Surface-post \ No newline at end of file diff --git a/doc/autotest/refine/Refine-get-started-and-input-examples.md b/doc/autotest/refine/Refine-get-started-and-input-examples.md new file mode 100644 index 000000000..1dd6e88a7 --- /dev/null +++ b/doc/autotest/refine/Refine-get-started-and-input-examples.md @@ -0,0 +1,26 @@ +## Refine get started and input examples + +Sometimes we want to refine the calculation of a property from previous results. For example, when higher convergence criteria `EDIFF` and `EDIFFG` are necessary in VASP, the new VASP calculation is desired to start from the previous output configuration, rather than starting from scratch. + + +An example of the input file `refine.json` is given below: + +```json +{ + "structures": ["confs/std-*"], + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0} + }, + "properties": [ + { + "type": "vacancy", + "init_from_suffix": "00", + "output_suffix": "01", + "cal_setting": {"input_prop": "lammps_input/lammps_high"} + } + ] +} +``` +In this example, `refine` would output the results to `vacancy_01` based on the previous results in `vacancy_00` by using a different input commands file for lammps. diff --git a/doc/autotest/refine/Refine-make.md b/doc/autotest/refine/Refine-make.md new file mode 100644 index 000000000..5e5877bed --- /dev/null +++ b/doc/autotest/refine/Refine-make.md @@ -0,0 +1,23 @@ +## Refine make + +```bash +dpgen autotest make refine.json +tree confs/std-fcc/vacancy_01/ +``` +the output will be: + +``` +confs/std-fcc/vacancy_01/ +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +`-- task.000000 + |-- conf.lmp + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- POSCAR -> ../../vacancy_00/task.000000/CONTCAR + |-- supercell.json -> ../../vacancy_00/task.000000/supercell.json + `-- task.json +``` + +an new directory `vacancy_01` would be established and the starting configuration links to previous results. diff --git a/doc/autotest/refine/Refine-post.md b/doc/autotest/refine/Refine-post.md new file mode 100644 index 000000000..df9258075 --- /dev/null +++ b/doc/autotest/refine/Refine-post.md @@ -0,0 +1,6 @@ +## Refine post + +```bash +dpgen autotest post refine.json +``` +the post process of `refine` is similar to the corresponding property. diff --git a/doc/autotest/refine/Refine-run.md b/doc/autotest/refine/Refine-run.md new file mode 100644 index 000000000..8ff4f2f46 --- /dev/null +++ b/doc/autotest/refine/Refine-run.md @@ -0,0 +1,6 @@ +## Refine run + +```bash +nohup dpgen autotest run refine.json machine-ali.json > run.result 2>&1 & +``` +the run process of `refine` is similar to before. diff --git a/doc/autotest/refine/index.rst b/doc/autotest/refine/index.rst new file mode 100644 index 000000000..d2fd8a3b3 --- /dev/null +++ b/doc/autotest/refine/index.rst @@ -0,0 +1,11 @@ +========================== +Refine +========================== + +.. toctree:: + :maxdepth: 2 + + Refine-get-started-and-input-examples + Refine-make + Refine-run + Refine-post \ No newline at end of file diff --git a/doc/autotest/relaxation/Relaxation-get-started-and-input-examples.md b/doc/autotest/relaxation/Relaxation-get-started-and-input-examples.md new file mode 100644 index 000000000..8ac37847c --- /dev/null +++ b/doc/autotest/relaxation/Relaxation-get-started-and-input-examples.md @@ -0,0 +1,85 @@ +## Relaxation get started and input examples + +The relaxation of a structure should be carried out before calculating all other properties. + +First, we need input parameter file and we name it `relax.json` here. All the relaxation calculations should be taken either by `VASP`, `ABACUS`, or `LAMMPS`. Here are two input examples for `VASP` and `LAMMPS` respectively. + +An example of the input file for relaxation by VASP: + +```json +{ + "structures": ["confs/std-*"], + "interaction": { + "type": "vasp", + "incar": "vasp_input/INCAR", + "potcar_prefix": "vasp_input", + "potcars": {"Al": "POTCAR.al"} + }, + "relaxation": { + "cal_type": "relaxation", + "cal_setting": {"relax_pos": true, + "relax_shape": true, + "relax_vol": true, + "ediff": 1e-6, + "ediffg": -0.01, + "encut": 650, + "kspacing": 0.1, + "kgamma": false} + } +} +``` + +Key words | data structure | example | description +---|---|---|--- +**structures** | List of String | ["confs/std-*"] | path of different structures +**interaction** | Dict | See above | description of the task type and atomic interaction +**type** | String | "vasp" | task type +**incar** | String | "vasp_input/INCAR" | path for INCAR file in vasp +potcar_prefix | String | "vasp_input" | prefix of path for POTCAR file in vasp, default = "" +**potcars** | Dict | {"Al": "POTCAR.al"} | key is element type and value is potcar name +**relaxation** | Dict | See above | calculation type and setting for relaxation +cal_type | String | "relaxation" or "static" | calculation type +cal_setting | Dict | See above | calculation setting +relax_pos | Boolean | true | relax atomic position or not, default = true for relaxation +relax_shape | Boolean | true | relax box shape or not, default = true for relaxation +relax_vol | Boolean | true | relax box volume or not, default = true for relaxation +ediff | Float | 1e-6 | set `EDIFF` parameter in INCAR files +ediffg | Float | -0.01 | set `EDIFFG` parameter in INCAR files +encut | Int | 650 | set `encut` parameter in INCAR files +kspacing | Float | 0.1 | set `KSPACING` parameter in INCAR files +kgamma | Boolean | false | set `KGAMMA` parameter in INCAR files + +An example of the input file for relaxation by LAMMPS: + +```json +{ + "structures": ["confs/std-*"], + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "in_lammps": "lammps_input/in.lammps", + "type_map": {"Al": 0} + }, + "relaxation": { + "cal_setting":{"etol": 0, + "ftol": 1e-10, + "maxiter": 5000, + "maximal": 500000} + } +} +``` +**Other key words different from vasp:** + +Key words | data structure | example | description +---|---|---|--- +**model** | String or List of String | "frozen_model.pb" | model file for atomic interaction +in_lammps | String | "lammps_input/in.lammps" | input file for lammps commands +**type_map** | Dict | {"Al": 0} | key is element type and value is type number. DP starts from 0, others starts from 1 +etol | Float | 0 | stopping tolerance for energy +ftol | Float | 1e-10 | stopping tolerance for force +maxiter | Int | 5000 | max iterations of minimizer +maxeval | Int | 500000 | max number of force/energy evaluations + +For LAMMPS relaxation and all the property calculations, **package will help to generate `in.lammps` file for user automatically** according to the property type. We can also make the final changes in the `minimize` setting (`minimize etol ftol maxiter maxeval`) in `in.lammps`. In addition, users can apply the input file for lammps commands in the `interaction` part. For further information of the LAMMPS relaxation, we refer users to [minimize command](https://lammps.sandia.gov/doc/minimize.html). + + diff --git a/doc/autotest/relaxation/Relaxation-make.md b/doc/autotest/relaxation/Relaxation-make.md new file mode 100644 index 000000000..0d8d2786a --- /dev/null +++ b/doc/autotest/relaxation/Relaxation-make.md @@ -0,0 +1,102 @@ +## Relaxation make + +The list of the directories storing structures are `["confs/std-*"]` in the previous example. For single element system, if `POSCAR` doesn't exist in the directories: `std-fcc`, `std-hcp`, `std-dhcp`, `std-bcc`, `std-diamond`, and `std-sc`, the package will automatically generate the standard crystal structures **`fcc`**, **`hcp`**, **`dhcp`**, **`bcc`**, **`diamond`**, and **`sc`** in the corresponding directories, respectively. In other conditions and for multi-component system (more than 1), if `POSCAR` doesn't exist, the package will terminate and print the error **"no configuration for autotest"**. + +### VASP relaxation +Take the input example of Al in the previous section, when we do `make` as follows: +```bash +dpgen autotest make relaxation.json +``` +the following files would be generated: +```bash +tree confs/std-fcc/relaxation/ +``` + +``` +confs/std-fcc/relaxation/ +|-- INCAR +|-- POTCAR +`-- relax_task + |-- INCAR -> ../INCAR + |-- inter.json + |-- KPOINTS + |-- POSCAR -> ../../POSCAR + |-- POTCAR -> ../POTCAR + `-- task.json +``` +`inter.json` records the information in the `interaction` dictionary and `task.json` records the information in the `relaxation` dictionary. + +### LAMMPS relaxation +```bash +dpgen autotest make relaxation.json +tree confs/std-fcc/ +``` +the output would be: +``` +confs/std-fcc/ +|-- POSCAR +`-- relaxation + |-- frozen_model.pb -> ../../../frozen_model.pb + |-- in.lammps + `-- relax_task + |-- conf.lmp + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- POSCAR -> ../../POSCAR + `-- task.json +``` +the `conf.lmp` is the input configuration and `in.lammps` is the input command file for lammps. + +**in.lammps**: the package would generate the file `confs/mp-*/relaxation/in.lammps` as follows and we refer the user to the further information of [fix box/relax](https://lammps.sandia.gov/doc/fix_box_relax.html) function in lammps: + +```txt +clear +units metal +dimension 3 +boundary p p p +atom_style atomic +box tilt large +read_data conf.lmp +mass 1 26.982 +neigh_modify every 1 delay 0 check no +pair_style deepmd frozen_model.pb +pair_coeff +compute mype all pe +thermo 100 +thermo_style custom step pe pxx pyy pzz pxy pxz pyz lx ly lz vol c_mype +dump 1 all custom 100 dump.relax id type xs ys zs fx fy fz +min_style cg +fix 1 all box/relax iso 0.0 +minimize 0 1.000000e-10 5000 500000 +fix 1 all box/relax aniso 0.0 +minimize 0 1.000000e-10 5000 500000 +variable N equal count(all) +variable V equal vol +variable E equal "c_mype" +variable tmplx equal lx +variable tmply equal ly +variable Pxx equal pxx +variable Pyy equal pyy +variable Pzz equal pzz +variable Pxy equal pxy +variable Pxz equal pxz +variable Pyz equal pyz +variable Epa equal ${E}/${N} +variable Vpa equal ${V}/${N} +variable AA equal (${tmplx}*${tmply}) +print "All done" +print "Total number of atoms = ${N}" +print "Final energy per atoms = ${Epa}" +print "Final volume per atoms = ${Vpa}" +print "Final Base area = ${AA}" +print "Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}" +``` + +If user provides lammps input command file `in.lammps`, the `thermo_style` and `dump` commands should be the same as the above file. + +**interatomic potential model**: the `frozen_model.pb` in `confs/mp-*/relaxation` would link to the `frozen_model.pb` file given in the input. + + + + diff --git a/doc/autotest/relaxation/Relaxation-post.md b/doc/autotest/relaxation/Relaxation-post.md new file mode 100644 index 000000000..9f3186680 --- /dev/null +++ b/doc/autotest/relaxation/Relaxation-post.md @@ -0,0 +1,302 @@ +## Relaxation post + +Take `deepmd` post for example: +```bash +dpgen autotest post relaxation.json +tree confs/std-fcc/relaxation/ +``` +the output will be: +``` +confs/std-fcc/relaxation/ +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +|-- jr.json +`-- relax_task + |-- conf.lmp + |-- CONTCAR + |-- dump.relax + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- log.lammps + |-- outlog + |-- POSCAR -> ../../POSCAR + |-- result.json + `-- task.json +``` +`result.json` stores the box cell, coordinates, energy, force, virial,... information of each frame in the relaxation trajectory and `CONTCAR` is the final equilibrium configuration. + +`result.json`: + +```json +{ + "@module": "dpdata.system", + "@class": "LabeledSystem", + "data": { + "atom_numbs": [ + 1 + ], + "atom_names": [ + "Al" + ], + "atom_types": { + "@module": "numpy", + "@class": "array", + "dtype": "int64", + "data": [ + 0 + ] + }, + "orig": { + "@module": "numpy", + "@class": "array", + "dtype": "int64", + "data": [ + 0, + 0, + 0 + ] + }, + "cells": { + "@module": "numpy", + "@class": "array", + "dtype": "float64", + "data": [ + [ + [ + 2.8637824638, + 0.0, + 0.0 + ], + [ + 1.4318912319, + 2.4801083646, + 0.0 + ], + [ + 1.4318912319, + 0.8267027882, + 2.3382685902 + ] + ], + [ + [ + 2.8549207998018438, + 0.0, + 0.0 + ], + [ + 1.4274603999009239, + 2.472433938457684, + 0.0 + ], + [ + 1.4274603999009212, + 0.8241446461525599, + 2.331033071844216 + ] + ], + [ + [ + 2.854920788303194, + 0.0, + 0.0 + ], + [ + 1.427460394144466, + 2.472433928487206, + 0.0 + ], + [ + 1.427460394154763, + 0.8241446428350139, + 2.331033062460779 + ] + ] + ] + }, + "coords": { + "@module": "numpy", + "@class": "array", + "dtype": "float64", + "data": [ + [ + [ + 0.0, + 0.0, + 0.0 + ] + ], + [ + [ + 5.709841595683707e-25, + -4.3367974740910857e-19, + 0.0 + ] + ], + [ + [ + -8.673606219968035e-19, + 8.673619637565944e-19, + 8.673610853102186e-19 + ] + ] + ] + }, + "energies": { + "@module": "numpy", + "@class": "array", + "dtype": "float64", + "data": [ + -3.745029, + -3.7453815, + -3.7453815 + ] + }, + "forces": { + "@module": "numpy", + "@class": "array", + "dtype": "float64", + "data": [ + [ + [ + 0.0, + -6.93889e-18, + -3.46945e-18 + ] + ], + [ + [ + 1.38778e-17, + 6.93889e-18, + -1.73472e-17 + ] + ], + [ + [ + 1.38778e-17, + 1.73472e-17, + -4.51028e-17 + ] + ] + ] + }, + "virials": { + "@module": "numpy", + "@class": "array", + "dtype": "float64", + "data": [ + [ + [ + -0.07534992071654338, + 1.2156615579052586e-17, + 1.3904892126132796e-17 + ], + [ + 1.2156615579052586e-17, + -0.07534992071654338, + 4.61571024026576e-12 + ], + [ + 1.3904892126132796e-17, + 4.61571024026576e-12, + -0.07534992071654338 + ] + ], + [ + [ + -9.978994290457664e-08, + -3.396452753975288e-15, + 8.785831629151552e-16 + ], + [ + -3.396452753975288e-15, + -9.991375413666671e-08, + 5.4790751628409565e-12 + ], + [ + 8.785831629151552e-16, + 5.4790751628409565e-12, + -9.973497959053003e-08 + ] + ], + [ + [ + 1.506940521266962e-11, + 1.1152016233536118e-11, + -8.231900529157644e-12 + ], + [ + 1.1152016233536118e-11, + -6.517665029355618e-11, + -6.33706710415926e-12 + ], + [ + -8.231900529157644e-12, + -6.33706710415926e-12, + 5.0011471096530724e-11 + ] + ] + ] + }, + "stress": { + "@module": "numpy", + "@class": "array", + "dtype": "float64", + "data": [ + [ + [ + -7.2692250000000005, + 1.1727839e-15, + 1.3414452e-15 + ], + [ + 1.1727839e-15, + -7.2692250000000005, + 4.4529093000000003e-10 + ], + [ + 1.3414452e-15, + 4.4529093000000003e-10, + -7.2692250000000005 + ] + ], + [ + [ + -9.71695e-06, + -3.3072633e-13, + 8.5551193e-14 + ], + [ + -3.3072633e-13, + -9.729006000000001e-06, + 5.3351969e-10 + ], + [ + 8.5551193e-14, + 5.3351969e-10, + -9.711598e-06 + ] + ], + [ + [ + 1.4673689e-09, + 1.0859169e-09, + -8.0157343e-10 + ], + [ + 1.0859169e-09, + -6.3465139e-09, + -6.1706584e-10 + ], + [ + -8.0157343e-10, + -6.1706584e-10, + 4.8698191e-09 + ] + ] + ] + } + } +} +``` diff --git a/doc/autotest/relaxation/Relaxation-run.md b/doc/autotest/relaxation/Relaxation-run.md new file mode 100644 index 000000000..d9f2af56f --- /dev/null +++ b/doc/autotest/relaxation/Relaxation-run.md @@ -0,0 +1,30 @@ +## Relaxation run + +The work path of each task should be in the form like `confs/mp-*/relaxation` and all task is in the form like `confs/mp-*/relaxation/relax_task`. + +The `machine.json` file should be applied in this process and the machine parameters (eg. GPU or CPU) are determined according to the task type (VASP or LAMMPS). Then in each work path, the corresponding tasks would be submitted and the results would be sent back through [make_dispatcher](https://github.com/deepmodeling/dpgen/blob/devel/dpgen/dispatcher/Dispatcher.py). + +Take `deepmd` run for example: +```bash +nohup dpgen autotest run relaxation.json machine-ali.json > run.result 2>&1 & +tree confs/std-fcc/relaxation/ +``` + +the output would be: +``` +confs/std-fcc/relaxation/ +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +|-- jr.json +`-- relax_task + |-- conf.lmp + |-- dump.relax + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- log.lammps + |-- outlog + |-- POSCAR -> ../../POSCAR + `-- task.json +``` +`dump.relax` is the file storing configurations and `log.lammps` is the output file for lammps. diff --git a/doc/autotest/relaxation/index.rst b/doc/autotest/relaxation/index.rst new file mode 100644 index 000000000..fbad3815c --- /dev/null +++ b/doc/autotest/relaxation/index.rst @@ -0,0 +1,11 @@ +========================== +Relaxation +========================== + +.. toctree:: + :maxdepth: 2 + + Relaxation-get-started-and-input-examples + Relaxation-make + Relaxation-run + Relaxation-post diff --git a/doc/autotest/reproduce/Reproduce-get-started-and-input-examples.md b/doc/autotest/reproduce/Reproduce-get-started-and-input-examples.md new file mode 100644 index 000000000..815cfbcf3 --- /dev/null +++ b/doc/autotest/reproduce/Reproduce-get-started-and-input-examples.md @@ -0,0 +1,29 @@ +## Reproduce get started and input examples + +Sometimes we want to reproduce the initial results with the same configurations for cross validation. This version of autotest package can accomplish this successfully in all property types except for `Elastic`. An input example for using `deepmd` to reproduce the `VASP` Interstitial results is given below: + +```json +{ + "structures": ["confs/std-*"], + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0} + }, + "properties": [ + { + "type": "interstitial", + "reproduce": true, + "init_from_suffix": "00", + "init_data_path": "../vasp/confs", + "reprod_last_frame": false + } + ] +} +``` + +`reproduce` denotes whether to do `reproduce` or not and the default value is False. + +`init_data_path` is the path of VASP or LAMMPS initial data to be reproduced. `init_from_suffix` is the suffix of the initial data and the default value is "00". In this case, the VASP Interstitial results are stored in `../vasp/confs/std-*/interstitial_00` and the reproduced Interstitial results would be in `deepmd/confs/std-*/interstitial_reprod`. + +`reprod_last_frame` denotes if only the last frame is used in reproduce. The default value is True for eos and surface, but is False for vacancy and interstitial. \ No newline at end of file diff --git a/doc/autotest/reproduce/Reproduce-make.md b/doc/autotest/reproduce/Reproduce-make.md new file mode 100644 index 000000000..fbd1262e7 --- /dev/null +++ b/doc/autotest/reproduce/Reproduce-make.md @@ -0,0 +1,76 @@ +## Reproduce make + +```bash +dpgen autotest make reproduce.json +tree confs/std-fcc/interstitial_reprod/ +``` +the output will be: + +``` +confs/std-fcc/interstitial_reprod/ +|-- frozen_model.pb -> ../../../frozen_model.pb +|-- in.lammps +|-- task.000000 +| |-- conf.lmp +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps -> ../in.lammps +| |-- inter.json +| |-- POSCAR +| `-- task.json +|-- task.000001 +| |-- conf.lmp +| |-- frozen_model.pb -> ../frozen_model.pb +| |-- in.lammps -> ../in.lammps +| |-- inter.json +| |-- POSCAR +| `-- task.json +... +`-- task.000038 + |-- conf.lmp + |-- frozen_model.pb -> ../frozen_model.pb + |-- in.lammps -> ../in.lammps + |-- inter.json + |-- POSCAR + `-- task.json +``` + +every singe frame in the initial data is split into each task and the following `in.lammps` would help to do the `static` calculation: + +```txt +clear +units metal +dimension 3 +boundary p p p +atom_style atomic +box tilt large +read_data conf.lmp +mass 1 26.982 +neigh_modify every 1 delay 0 check no +pair_style deepmd frozen_model.pb +pair_coeff +compute mype all pe +thermo 100 +thermo_style custom step pe pxx pyy pzz pxy pxz pyz lx ly lz vol c_mype +dump 1 all custom 100 dump.relax id type xs ys zs fx fy fz +run 0 +variable N equal count(all) +variable V equal vol +variable E equal "c_mype" +variable tmplx equal lx +variable tmply equal ly +variable Pxx equal pxx +variable Pyy equal pyy +variable Pzz equal pzz +variable Pxy equal pxy +variable Pxz equal pxz +variable Pyz equal pyz +variable Epa equal ${E}/${N} +variable Vpa equal ${V}/${N} +variable AA equal (${tmplx}*${tmply}) +print "All done" +print "Total number of atoms = ${N}" +print "Final energy per atoms = ${Epa}" +print "Final volume per atoms = ${Vpa}" +print "Final Base area = ${AA}" +print "Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}" +``` diff --git a/doc/autotest/reproduce/Reproduce-post.md b/doc/autotest/reproduce/Reproduce-post.md new file mode 100644 index 000000000..f1d9328be --- /dev/null +++ b/doc/autotest/reproduce/Reproduce-post.md @@ -0,0 +1,72 @@ +## Reproduce post + +```bash +dpgen autotest post reproduce.json +``` + +the output will be: + +`result.out:` + +``` +/root/auto_test_example/deepmd/confs/std-fcc/interstitial_reprod +Reproduce: Initial_path Init_E(eV/atom) Reprod_E(eV/atom) Difference(eV/atom) +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.020 -3.240 -0.220 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.539 -3.541 -0.002 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.582 -3.582 -0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.582 -3.581 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.594 -3.593 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.594 -3.594 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.598 -3.597 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.600 -3.600 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.600 -3.600 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.601 -3.600 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.602 -3.601 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.603 -3.602 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.603 -3.602 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.603 -3.602 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.603 -3.602 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.603 -3.602 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.603 -3.602 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000000 -3.603 -3.602 0.001 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.345 -3.372 -0.027 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.546 -3.556 -0.009 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.587 -3.593 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.593 -3.599 -0.006 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.600 -3.606 -0.006 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.600 -3.606 -0.006 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.624 -3.631 -0.006 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.634 -3.640 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.637 -3.644 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.637 -3.644 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.638 -3.645 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.638 -3.645 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +.../vasp/confs/std-fcc/interstitial_00/task.000001 -3.639 -3.646 -0.007 +``` + +the comparison of the initial and reproduced results as well as the absolute path of the initial data is recorded. + +`result.json:` + +```json +{ + "/root/auto_test_example/vasp/confs/std-fcc/interstitial_00/task.000000": { + "nframes": 18, + "error": 0.0009738182472213228 + }, + "/root/auto_test_example/vasp/confs/std-fcc/interstitial_00/task.000001": { + "nframes": 21, + "error": 0.0006417039154057605 + } +} +``` + +the error analysis corresponding to the initial data is recorded and the error of the first frame is disregarded when all the frames are considered in reproduce. diff --git a/doc/autotest/reproduce/Reproduce-run.md b/doc/autotest/reproduce/Reproduce-run.md new file mode 100644 index 000000000..d43e43622 --- /dev/null +++ b/doc/autotest/reproduce/Reproduce-run.md @@ -0,0 +1,7 @@ +## Reproduce run + +```bash +nohup dpgen autotest run reproduce.json machine-ali.json > run.result 2>&1 & +``` + +the run process of `reproduce` is similar to before. diff --git a/doc/autotest/reproduce/index.rst b/doc/autotest/reproduce/index.rst new file mode 100644 index 000000000..fa49af926 --- /dev/null +++ b/doc/autotest/reproduce/index.rst @@ -0,0 +1,11 @@ +========================== +Reproduce +========================== + +.. toctree:: + :maxdepth: 2 + + Reproduce-get-started-and-input-examples + Reproduce-make + Reproduce-run + Reproduce-post \ No newline at end of file diff --git a/doc/conf.py b/doc/conf.py index a6ebe43ed..48b4b53d0 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -13,6 +13,7 @@ import os import sys import subprocess +from datetime import date # import sys import recommonmark from recommonmark.transform import AutoStructify @@ -20,9 +21,9 @@ # -- Project information ----------------------------------------------------- -project = 'DPGEN' -copyright = '2020, Deep Potential' -author = 'Deep Potential' +project = 'DP-GEN' +copyright = '2020-%d, DeepModeling' % date.today().year +author = 'DeepModeling' # -- General configuration --------------------------------------------------- @@ -46,6 +47,7 @@ 'sphinx.ext.autosummary', 'sphinx.ext.viewcode', 'sphinxarg.ext', + 'numpydoc', ] diff --git a/doc/contributing-guide/contributing-guide.md b/doc/contributing-guide/contributing-guide.md new file mode 100644 index 000000000..325148173 --- /dev/null +++ b/doc/contributing-guide/contributing-guide.md @@ -0,0 +1,124 @@ +# Contributing Guide + +The way to make contributions is through making pull requests(PR for short). After your PR is merged, the changes you make can be applied by other users. + +
+ +Firstly, fork in DP-GEN repository. Then you can clone the repository, build a new branch, make changes and then make a pull request. + +--- + +## How to contribute to DP-GEN + +Welcome to the repository of [DP-GEN](https://github.com/deepmodeling/dpgen) + +DP-GEN adopts the same convention as other software in DeepModeling Community. + +You can first refer to DeePMD-kit's +[Contributing guide](https://github.com/deepmodeling/deepmd-kit/blob/master/CONTRIBUTING.md) +and [Developer guide](https://docs.deepmodeling.com/projects/deepmd/en/master/development/coding-conventions.html). + +You can also read relative chapters on [Github Docs](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/proposing-changes-to-your-work-with-pull-requests/creating-a-pull-request). + +If you have no idea how to fix your problem or where to find the relative source code, please check [Code Structure](../overview/code-structure) of the DP-GEN repository on this website. + +### Use command line +You can use git with the command line, or open the repository on Github Desktop. Here is a video as a demo of making changes to DP-GEN and publishing it with command line. + +
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+ + + +> If you have never used Github before, remember to generate your ssh key and configure the public key in Github Settings. +> If you can't configure your username and password, please use token. +> The explanation from Github see [Github Blog: token authentication requirements for git operations](https://github.blog/2020-12-15-token-authentication-requirements-for-git-operations/). [A discussion on StaskOverflow](https://stackoverflow.com/questions/68775869/message-support-for-password-authentication-was-removed-please-use-a-personal) can solve this problem. + +### Use Github Desktop +Also, you can use Github Desktop to make PR. +The following shows the steps to clone the repository and add your doc to tutorials. If it is your first time using Github, Open with Github Desktop is recommended. Github Desktop is a software, which can make your operations on branches visually. + +
+ + +After you clone it to your PC, you can open it with Github Desktop. + +
+ +Firstly, create your new branch based on devel branch. + +
+ +Secondly, add your doc to the certain directory in your local repository, and add its name into index. + +Here is an [example](https://github.com/deepmodeling/tutorials/pull/43). +Remember to add the filename of your doc into index! + +Thirdly, select the changes that you what to push, and commit to it. Press "Publish branch" to push your origin repository to the remote branch. + +
+ +Finally, you can check it on github and make a pull request. Press "Compare & pull request" to make a PR. + +(Note: please commit pr to the devel branch) + +
+ +## How to contribute to DP-GEN tutorials and documents +Welcome to [the documents of DP-GEN](https://github.com/deepmodeling/dpgen/tree/master/doc) +- If you want to add the documentation of a toy model, simply put your file in the directory doc/toymodels/ and push; +- If you want to add a new directory for a new category of instructions, make a new directory and add it in doc/index.rst. + +Also welcome to [Tutorials repository](https://github.com/deepmodeling/tutorials) +You can find the structure of tutorials and preparations before writing a document in [Writing Tips](https://tutorials.deepmodeling.com/en/devel/Resources/writingTips.html#). + +The latest page of DP-GEN Docs + +
+ +### Examples of contributions +- [Example 1](https://github.com/deepmodeling/dpgen/pull/758) +- [Example 2](https://github.com/deepmodeling/dpgen/pull/844) (a simple one for beginner) + +### 1. Push your doc + +
+ +### 2. Add the directory in index.rst + +
+ +### 3. Build and check it + +As mentioned in "How to build the website to check if the modification works". + +### 4. Make [pull request](https://github.com/deepmodeling/dpgen/pulls) to dpgen + +## Find how a parameter is used in the code +It is strongly recommended that you use the `find in files` function of Visual Studio software, `Search` function of Visual Studio Code, or similar functions of other software. Type in the name of the parameter you are looking for, and you will see where it is read in and used in the procedure. +Of course, you can also search for the relevant code according to the above guide. + +## Want to modify a function? +If you have special requirements, you can make personalized modifications in the code corresponding to the function. If you think your modification can benefit the public, and it does not conflict with the current DP-GEN function; or if you fix a bug, please make a pull request to contribute the optimization to the DP-GEN repository. + +## DP-GEN dependencies +dpdispatcher and dpdata are dependencies of DP-GEN. dpdispatcher is related to task submission, monitoring and recovery, and dpdata is related to data processing. If you encounter an error and want to find the reason, please judge whether the problem comes from DP-GEN, dpdispatcher or dpdata according to the last line of `Traceback`. + +## About the update of the parameter file +You may have noticed that there are arginfo.py files in many folders. This is a file used to generate parameter documentation. +If you add or modify a parameter in DP-GEN and intend to export it to the main repository, please sync your changes in arginfo. + +## Tips + +1. Please try to submit a PR after finishing all the changes + +2. Please briefly describe what you do with `git commit -m ""`! "No description provided." will make the maintainer feel confused. + +3. It is not recommended to make changes directly in the `devel` branch. It is recommended to pull a branch from devel: `git checkout -b ` + +4. When switching branches, remember to check if you want to bring the changes to the next branch! + +5. Please fix the errors reported by the unit test. You can firstly test on your local machine before pushing commits. Hint: The way to test the code is to go from the main directory to the tests directory, and use the command `python3 -m unittest`. You can watch the demo video for review. Sometimes you may fail unit tests due to your local circumstance. You can check whether the error reported is related to the part you modified to eliminate this problem. After submitting, as long as there is a green check mark after the PR title on the webpage, it means that the test has been passed. + +6. Pay attention to whether there are comments under your PR. If there is a change request, you need to check and modify the code. If there are conflicts, you need to solve them manually. +--- +After successfully making a PR, developers will check it and give comments. It will be merged after everything done. Then CONGRATULATIONS! You become a first-time contributor to DP-GEN! diff --git a/doc/contributing-guide/index.rst b/doc/contributing-guide/index.rst new file mode 100644 index 000000000..c758deb8d --- /dev/null +++ b/doc/contributing-guide/index.rst @@ -0,0 +1,8 @@ +========================== +Contributing Guide +========================== + +.. toctree:: + :maxdepth: 2 + + ./contributing-guide \ No newline at end of file diff --git a/doc/credits.rst b/doc/credits.rst new file mode 100644 index 000000000..a72b83e5a --- /dev/null +++ b/doc/credits.rst @@ -0,0 +1,4 @@ +Authors +======= + +.. git-shortlog-authors:: \ No newline at end of file diff --git a/doc/index.rst b/doc/index.rst index 65161739d..75d87ee52 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -8,73 +8,57 @@ DPGEN's documentation :maxdepth: 2 :caption: Overview + overview/overview overview/cli - - -.. _installation:: + overview/code-structure -.. toctree:: - :maxdepth: 2 - :caption: Installation - - -.. _run:: +.. _workflow:: .. toctree:: :maxdepth: 2 - :caption: Run - - run/run-process.rst - run/param.rst - run/mdata.rst - -.. _init:: + :caption: Workflow -.. toctree:: - :maxdepth: 2 - :caption: Init + run/index.rst + init/index.rst + simplify/index.rst + autotest/index.rst - init/init-bulk-mdata - init/init-surf-mdata - init/init-reaction - init/init-reaction-jdata - init/init-reaction-mdata - -.. _autotest:: +.. _tutorial: .. toctree:: :maxdepth: 2 - :caption: Autotest + :caption: Tutorial + :glob: + Tutorials + Publications -.. _simplify:: +.. _user-guide: .. toctree:: :maxdepth: 2 - :caption: Simplify - - simplify/simplify-jdata - simplify/simplify-mdata + :caption: User Guide + user-guide/index.rst -.. _tutorial: +.. _contributing-guide: .. toctree:: :maxdepth: 2 - :caption: Tutorial - :glob: + :caption: Contributing Guide - Tutorials + contributing-guide/index.rst +How to get help from the community -.. _Contribution: +.. _contribution: .. toctree:: :maxdepth: 2 - :caption: Contribution Guide + :caption: Contribution - README.md api/api + credits.rst * :ref:`genindex` * :ref:`modindex` diff --git a/doc/init/index.rst b/doc/init/index.rst new file mode 100644 index 000000000..b248bcc4f --- /dev/null +++ b/doc/init/index.rst @@ -0,0 +1,18 @@ +========================== +Init +========================== + +.. _init:: + +.. toctree:: + :maxdepth: 2 + + init-bulk.md + init-bulk-jdata + init-bulk-mdata + init_surf.md + init-surf-jdata + init-surf-mdata + init-reaction + init-reaction-jdata + init-reaction-mdata \ No newline at end of file diff --git a/doc/init/init-bulk-jdata.rst b/doc/init/init-bulk-jdata.rst new file mode 100644 index 000000000..82ed65322 --- /dev/null +++ b/doc/init/init-bulk-jdata.rst @@ -0,0 +1,6 @@ +dpgen init_bulk parameters +====================================== + +.. dargs:: + :module: dpgen.data.arginfo + :func: init_bulk_jdata_arginfo diff --git a/doc/init/init-bulk.md b/doc/init/init-bulk.md new file mode 100644 index 000000000..6974979ca --- /dev/null +++ b/doc/init/init-bulk.md @@ -0,0 +1,52 @@ +## Init_bulk + +You may prepare initial data for bulk systems with VASP by: + +```bash +dpgen init_bulk PARAM [MACHINE] +``` +The MACHINE configure file is optional. If this parameter exists, then the optimization +tasks or MD tasks will be submitted automatically according to MACHINE.json. + +Basically `init_bulk` can be divided into four parts , denoted as `stages` in `PARAM`: +1. Relax in folder `00.place_ele` +2. Perturb and scale in folder `01.scale_pert` +3. Run a short AIMD in folder `02.md` +4. Collect data in folder `02.md`. + +All stages must be **in order**. One doesn't need to run all stages. For example, you may run stage 1 and 2, generating supercells as starting point of exploration in `dpgen run`. + +If MACHINE is None, there should be only one stage in stages. Corresponding tasks will be generated, but user's intervention should be involved in, to manually run the scripts. + +Following is an example for `PARAM`, which generates data from a typical structure hcp. +```json +{ + "stages" : [1,2,3,4], + "cell_type": "hcp", + "latt": 4.479, + "super_cell": [2, 2, 2], + "elements": ["Mg"], + "potcars": ["....../POTCAR"], + "relax_incar": "....../INCAR_metal_rlx", + "md_incar" : "....../INCAR_metal_md", + "scale": [1.00], + "skip_relax": false, + "pert_numb": 2, + "md_nstep" : 5, + "pert_box": 0.03, + "pert_atom": 0.01, + "coll_ndata": 5000, + "type_map" : [ "Mg", "Al"], + "_comment": "that's all" +} +``` + +If you want to specify a structure as starting point for `init_bulk`, you may set in `PARAM` as follows. + +```json +"from_poscar": true, +"from_poscar_path": "....../C_mp-47_conventional.POSCAR", +``` +`init_bulk` supports both VASP and ABACUS for first-principle calculation. You can choose the software by specifying the key {dargs:argument}`init_fp_style `. If {dargs:argument}`init_fp_style ` is not specified, the default software will be VASP. + +When using ABACUS for {dargs:argument}`init_fp_style `, the keys of the paths of `INPUT` files for relaxation and MD simulations are the same as `INCAR` for VASP, which are {dargs:argument}`relax_incar ` and {dargs:argument}`md_incar ` respectively. Use {dargs:argument}`relax_kpt ` and {dargs:argument}`md_kpt ` for the relative path for `KPT` files of relaxation and MD simulations. They two can be omitted if `kspacing` (in unit of 1/Bohr) or `gamma_only` has been set in corresponding INPUT files. If {dargs:argument}`from_poscar ` is set to `false`, you have to specify {dargs:argument}`atom_masses ` in the same order as `elements`. diff --git a/doc/init/init-surf-jdata.rst b/doc/init/init-surf-jdata.rst new file mode 100644 index 000000000..7fe2c4273 --- /dev/null +++ b/doc/init/init-surf-jdata.rst @@ -0,0 +1,6 @@ +dpgen init_surf parameters +====================================== + +.. dargs:: + :module: dpgen.data.arginfo + :func: init_surf_jdata_arginfo diff --git a/doc/init/init_surf.md b/doc/init/init_surf.md new file mode 100644 index 000000000..e4e82588a --- /dev/null +++ b/doc/init/init_surf.md @@ -0,0 +1,142 @@ +# Init_surf + +You may prepare initial data for surface systems with VASP by: + +```bash +dpgen init_surf PARAM [MACHINE] +``` +The MACHINE configure file is optional. If this parameter exists, then the optimization +tasks or MD tasks will be submitted automatically according to MACHINE.json. That is to say, if one only wants to prepare `surf-xxx/sys-xxx` folders for the second stage but wants to skip relaxation, `dpgen init_surf PARAM` should be used (without `MACHINE`). +"stages" and "skip_relax" in `PARAM` should be set as: +```json + "stages": [1,2], + "skip_relax": true, +``` + +Basically `init_surf` can be divided into two parts , denoted as {dargs:argument}`stages ` in `PARAM`: +1. Build specific surface in folder `00.place_ele` +2. Pertub and scale in folder `01.scale_pert` + +All stages must be **in order**. + +Generally, `init_surf` does not run AIMD but only generates a lot of configurations. Compared with `init_bulk`, which runs DFT calculations twice, init_surf does once. Usually, we do `init_bulk`, run many rounds of DP-GEN iterations, collect enough data for the bulk system, and do `init_surf` after that. At this point, the lattice constant has been determined, and the lattice constant required for the initial configuration of `init_surf` can be used directly. These configurations made by `init_surf` are prepared for `01.model_devi`. Candidates will do DFT calculation in `02.fp`. + +- Generate vacuum layers + +According to [the source code of pert_scaled](https://github.com/deepmodeling/dpgen/blob/8dea29ef125f66be9641afe5ac4970433a9c9ce1/dpgen/data/surf.py#L484), init_surf will generate a series of surface structures with specified separations between the sample layer and its periodic image. There are two ways to specify the interval in generating the vacuum layers: 1) to set the interval value and 2) to set the number of intervals. + +You can use {dargs:argument}`layer_numb ` (the number of layers of the slab) or {dargs:argument}`z_min ` (the total thickness) to specify the thickness of the atoms below. Then `vacuum_*` parameters specify the vacuum layers above. `dpgen init_surf` will make a series of structures with the thickness of vacuum layers from {dargs:argument}`vacuum_min ` to {dargs:argument}`vacuum_max `. The number of vacuum layers is controlled by the parameter {dargs:argument}`vacuum_resol `. + +The layers will be generated even when the size of {dargs:argument}`vacuum_resol ` is 1. When the size of {dargs:argument}`vacuum_resol ` is 2 or it is empty, the whole interval range is divided into the nearby region with denser intervals (head region) and the far-away region with sparser intervals (tail region), which are divided by {dargs:argument}`mid_point `. + +When the size of {dargs:argument}`vacuum_resol ` is 2, two elements respectively decide the number of intervals in head region and tail region. + +When {dargs:argument}`vacuum_resol ` is empty, the number of intervals in the head region = vacuum_num * head_ratio. {dargs:argument}`vacuum_num ` and {dargs:argument}`head_ratio ` are both keys in `param.json`. + +- Attach files in the task path + +One can use the machine parameter `forward_files` to upload other files besides POSCAR, INCAR, and POTCAR. For example, "vdw_kernal.bindat" for each task. + +See [the document of task parameters](https://docs.deepmodeling.com/projects/dpdispatcher/en/latest/task.html#argument:task/forward_files). + +Following is an example for `PARAM`, which generates data from a typical structure fcc. +```json +{ + "stages": [ + 1, + 2 + ], + "cell_type": "fcc", + "latt": 4.034, + "super_cell": [ + 2, + 2, + 2 + ], + "layer_numb": 3, + "vacuum_max": 9.0, + "vacuum_resol": [ + 0.5, + 1 + ], + "mid_point": 4.0, + "millers": [ + [ + 1, + 0, + 0 + ], + [ + 1, + 1, + 0 + ], + [ + 1, + 1, + 1 + ] + ], + "elements": [ + "Al" + ], + "potcars": [ + "....../POTCAR" + ], + "relax_incar": "....../INCAR_metal_rlx_low", + "scale": [ + 1.0 + ], + "skip_relax": true, + "pert_numb": 2, + "pert_box": 0.03, + "pert_atom": 0.01, + "_comment": "that's all" +} +``` + +Another example is `from_poscar` method. Here you need to specify the POSCAR file. + +```json +{ + "stages": [ + 1, + 2 + ], + "cell_type": "fcc", + "from_poscar": true, + "from_poscar_path": "POSCAR", + "super_cell": [ + 1, + 1, + 1 + ], + "layer_numb": 3, + "vacuum_max": 5.0, + "vacuum_resol": [0.5,2], + "mid_point": 2.0, + "millers": [ + [ + 1, + 0, + 0 + ] + ], + "elements": [ + "Al" + ], + "potcars": [ + "./POTCAR" + ], + "relax_incar" : "INCAR_metal_rlx_low", + "scale": [ + 1.0 + ], + "skip_relax": true, + "pert_numb": 5, + "pert_box": 0.03, + "pert_atom": 0.01, + "coll_ndata": 5000, + "_comment": "that's all" +} +``` diff --git a/doc/overview/code-structure.md b/doc/overview/code-structure.md new file mode 100644 index 000000000..11abf211c --- /dev/null +++ b/doc/overview/code-structure.md @@ -0,0 +1,62 @@ +# Code Structure +Let's look at the home page of DP-GEN. https://github.com/deepmodeling/dpgen +```` +├── build +├── CITATION.cff +├── conda +├── dist +├── doc +├── dpgen +├── dpgen.egg-info +├── examples +├── LICENSE +├── README.md +├── requirements.txt +├── setup.py +└── tests +```` + +- `tests` : unittest tools for developers. +- `examples`: templates for PARAM and MACHINE files for different software, versions and tasks. +For details of the parameters in PARAM, you can refer to `TASK parameters` chapters in this document. +If you are confused about how to set up a JSON file, you can also use [dpgui](https://mobile.deepmodeling.com/dpgui/) + +Most of the code related to DP-GEN functions is in the `dpgen` directory. Open the `dpgen` directory, and we can see +```` +├── arginfo.py +├── auto_test +├── collect +├── data +├── database +├── _date.py +├── dispatcher +├── generator +├── __init__.py +├── main.py +├── __pycache__ +├── remote +├── simplify +├── tools +├── util.py +└── _version.py +```` + +- `auto_test` corresponds to `dpgen autotest`, for undertaking materials property analysis. +- `collect` corresponds to `dpgen collect`. +- `data` corresponds to `dpgen init_bulk`, `dpgen init_surf` and `dpgen init_reaction`, for preparing initial data of bulk and surf systems. +- `database` is the source code for collecting data generated by DP-GEN and interface with database. +- `simplify` corresponds to `dpgen simplify`. +- `remote` and `dispatcher` : source code for automatically submiting scripts,maintaining job queues and collecting results. + **Notice this part hase been integrated into [dpdispatcher](https://github.com/deepmodeling/dpdispatcher)** +`generator` is the core part of DP-GEN. It's for main process of deep generator. Let's open this folder. + +```` +├── arginfo.py +├── ch4 +├── __init__.py +├── lib +└── run.py +```` +`run.py` is the core of DP-GEN, corresponding to `dpgen run`. We can find `make_train`, `run_train`, ... `post_fp`, and other steps related functions here. + + diff --git a/doc/overview/overview.md b/doc/overview/overview.md new file mode 100644 index 000000000..b0fd31e56 --- /dev/null +++ b/doc/overview/overview.md @@ -0,0 +1,75 @@ +# Overview + +## About DP-GEN + +[![GitHub release](https://img.shields.io/github/release/deepmodeling/dpgen.svg?maxAge=86400)](https://github.com/deepmodeling/dpgen/releases/) +[![doi:10.1016/j.cpc.2020.107206](https://img.shields.io/badge/DOI-10.1016%2Fj.cpc.2020.107206-blue)](https://doi.org/10.1016/j.cpc.2020.107206) +![Citations](https://citations.njzjz.win/10.1016/j.cpc.2020.107206) +[![conda install](https://img.shields.io/conda/dn/deepmodeling/dpgen?label=conda%20install)](https://anaconda.org/deepmodeling/dpgen) +[![pip install](https://img.shields.io/pypi/dm/dpgen?label=pip%20install)](https://pypi.org/project/dpgen) + +DP-GEN (Deep Generator) is a software written in Python, delicately designed to generate a deep learning based model of interatomic potential energy and force field. DP-GEN is dependent on [DeepMD-kit](https://github.com/deepmodeling/deepmd-kit/blob/master/README.md). With highly scalable interface with common softwares for molecular simulation, DP-GEN is capable to automatically prepare scripts and maintain job queues on HPC machines (High Performance Cluster) and analyze results. + +If you use this software in any publication, please cite: + +Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 107206. + +### Highlighted features ++ **Accurate and efficient**: DP-GEN is capable to sample more than tens of million structures and select only a few for first principles calculation. DP-GEN will finally obtain a uniformly accurate model. ++ **User-friendly and automatic**: Users may install and run DP-GEN easily. Once succusefully running, DP-GEN can dispatch and handle all jobs on HPCs, and thus there's no need for any personal effort. ++ **Highly scalable**: With modularized code structures, users and developers can easily extend DP-GEN for their most relevant needs. DP-GEN currently supports for HPC systems (Slurm, PBS, LSF and cloud machines ), Deep Potential interface with DeePMD-kit, MD interface with [LAMMPS](https://www.lammps.org/), [Gromacs](http://www.gromacs.org/) and *ab-initio* calculation interface with VASP, PWSCF, CP2K, SIESTA and Gaussian, Abacus, PWMAT, etc . We're sincerely welcome and embraced to users' contributions, with more possibilities and cases to use DP-GEN. + +## Download and install + +DP-GEN only supports Python 3.8 and above. + +Please follow our [GitHub](https://github.com/deepmodeling/dpgen) webpage to download the [latest released version](https://github.com/deepmodeling/dpgen/tree/master) and [development version](https://github.com/deepmodeling/dpgen/tree/devel). +One can download the source code of dpgen by +```bash +git clone https://github.com/deepmodeling/dpgen.git +``` + +DP-GEN offers multiple installation methods. It is recommend using easily methods like: +- offline packages: find them in [releases](https://github.com/deepmodeling/dpgen/releases/), +- pip: use `pip install dpgen`, see [dpgen-PyPI](https://pypi.org/project/dpgen/) +- conda: use `conda install -c deepmodeling dpgen`, see [dpgen-conda](https://anaconda.org/deepmodeling/dpgen) + + +To test if the installation is successful, you may execute +```bash +dpgen -h +``` +or just +``` +dpgen +``` + +## Use DP-GEN + +A quick-start on using DPGEN can be found [here](https://tutorials.deepmodeling.com/en/latest/Tutorials/DP-GEN/index.html). You can follow the [Handson tutorial](https://tutorials.deepmodeling.com/en/latest/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.html), it is friendly to new users. + + +## Case Studies + +- [Practical-Guidelines-for-DP](https://tutorials.deepmodeling.com/en/latest/CaseStudies/Practical-Guidelines-for-DP/index.html) + +Before starting a new Deep Potential (DP) project, we suggest people (especially those who are newbies) read the following context first to get some insights into what tools we can use, what kinds of risks and difficulties we may meet, and how we can advance a new DP project smoothly. + +- [Convergence-Test](https://tutorials.deepmodeling.com/en/latest/CaseStudies/Convergence-Test/index.html) + +to ensure the data quality, the reliability of the final model, as well as the feasibility of the project, a convergence test should be done first. + +- [Gas-phase](https://tutorials.deepmodeling.com/en/latest/CaseStudies/Gas-phase/index.html) + +In this tutorial, we will take the simulation of methane combustion as an example and introduce the procedure of DP-based MD simulation. + +- [Mg-Y_alloy](https://tutorials.deepmodeling.com/en/latest/CaseStudies/Mg-Y_alloy/index.html) + + We will briefly analyze the candidate configurational space of a metallic system by taking Mg-based Mg-Y binary alloy as an example. The task is divided into steps during the DP-GEN process. + +- [Transfer-learning](https://tutorials.deepmodeling.com/en/latest/CaseStudies/Transfer-learning/index.html) + + This tutorial will introduce how to implement potential energy surface (PES) transfer-learning by using the DP-GEN software. In DP-GEN (version > 0.8.0), the “simplify” module is designed for this purpose. + +## License +The project dpgen is licensed under [GNU LGPLv3.0](https://github.com/deepmodeling/dpgen/blob/master/LICENSE) diff --git a/doc/requirements.txt b/doc/requirements.txt index fc51a9264..66be0d098 100644 --- a/doc/requirements.txt +++ b/doc/requirements.txt @@ -4,6 +4,7 @@ sphinx_rtd_theme sphinx_markdown_tables sphinx-argparse myst-parser -deepmodeling_sphinx +deepmodeling_sphinx>=0.1.1 dargs>=0.3.1 +numpydoc . diff --git a/doc/run/example-of-machine.md b/doc/run/example-of-machine.md index 247c50e4f..0f0cd83b2 100644 --- a/doc/run/example-of-machine.md +++ b/doc/run/example-of-machine.md @@ -2,9 +2,9 @@ ## DPDispatcher Update Note -DPDispatcher has updated and the api of machine.json is changed. DP-GEN will use the new DPDispatcher if the value of key "api_version" in machine.json is equal to or large than 1.0. And for now, DPDispatcher is maintained on a separate repo (https://github.com/deepmodeling/dpdispatcher). Please check the documents (https://deepmd.readthedocs.io/projects/dpdispatcher/en/latest/) for more information about the new DPDispatcher. +DPDispatcher has updated and the api of machine.json is changed. DP-GEN will use the new DPDispatcher if the value of key {dargs:argument}`api_version ` in machine.json is equal to or large than 1.0. And for now, DPDispatcher is maintained on a separate repo (https://github.com/deepmodeling/dpdispatcher). Please check the documents (https://deepmd.readthedocs.io/projects/dpdispatcher/en/latest/) for more information about the new DPDispatcher. -DP-GEN will use the old DPDispatcher if the key "api_version" is not specified in machine.json or the "api_version" is smaller than 1.0. This gurantees that the old machine.json still works. +DP-GEN will use the old DPDispatcher if the key {dargs:argument}`api_version ` is not specified in machine.json or the {dargs:argument}`api_version ` is smaller than 1.0. This gurantees that the old machine.json still works. ## New DPDispatcher @@ -39,11 +39,11 @@ In this example, we perform the `train` task on a local workstation. }, ``` -The "command" for the train task in the DeePMD-kit is "dp". +The {dargs:argument}`command ` for the train task in the DeePMD-kit is "dp". -In machine parameters, "batch_type" specifies the type of job scheduling system. If there is no job scheduling system, we can use the "Shell" to perform the task. "context_type" specifies the method of data transfer, and "local" means copying and moving data via local file storage systems (e.g. cp, mv, etc.). In DP-GEN, the paths of all tasks are automatically located and set by the software, and therefore "local_root" is always set to "./". The input file for each task will be sent to the "remote_root" and the task will be performed there, so we need to make sure that the path exists. +In machine parameters, {dargs:argument}`batch_type ` specifies the type of job scheduling system. If there is no job scheduling system, we can use the "Shell" to perform the task. {dargs:argument}`context_type ` specifies the method of data transfer, and "local" means copying and moving data via local file storage systems (e.g. cp, mv, etc.). In DP-GEN, the paths of all tasks are automatically located and set by the software, and therefore {dargs:argument}`local_root ` is always set to "./". The input file for each task will be sent to the {dargs:argument}`remote_root ` and the task will be performed there, so we need to make sure that the path exists. -In the resources parameter, "number_node", "cpu_per_node", and "gpu_per_node" specify the number of nodes, the number of CPUs, and the number of GPUs required for a task respectively. "group_size", which needs to be highlighted, specifies how many tasks will be packed into a group. In the training tasks, we need to train 4 models. If we only have one GPU, we can set the "group_size" to 4. If "group_size" is set to 1, 4 models will be trained on one GPU at the same time, as there is no job scheduling system. Finally, the environment variables can be activated by "source_list". In this example, "source /home/user1234/deepmd.env" is executed before "dp" to load the environment variables necessary to perform the training task. +In the resources parameter, {dargs:argument}`number_node `, {dargs:argument}`cpu_per_node `, and {dargs:argument}`gpu_per_node ` specify the number of nodes, the number of CPUs, and the number of GPUs required for a task respectively. {dargs:argument}`group_size `, which needs to be highlighted, specifies how many tasks will be packed into a group. In the training tasks, we need to train 4 models. If we only have one GPU, we can set the {dargs:argument}`group_size ` to 4. If {dargs:argument}`group_size ` is set to 1, 4 models will be trained on one GPU at the same time, as there is no job scheduling system. Finally, the environment variables can be activated by {dargs:argument}`source_list `. In this example, "source /home/user1234/deepmd.env" is executed before "dp" to load the environment variables necessary to perform the training task. ### Perform model_devi task at a local Slurm cluster @@ -71,11 +71,11 @@ In this example, we perform the model_devi task at a local Slurm workstation. } ``` -The "command" for the model_devi task in the LAMMPS is "lmp". +The {dargs:argument}`command ` for the model_devi task in the LAMMPS is "lmp". -In the machine parameter, we specify the type of job scheduling system by changing the "batch_type" to "Slurm". +In the machine parameter, we specify the type of job scheduling system by changing the {dargs:argument}`batch_type ` to "Slurm". -In the resources parameter, we specify the name of the queue to which the task is submitted by adding "queue_name". We can add additional lines to the calculation script via the "custom_flags". In the model_devi steps, there are frequently many short tasks, so we usually pack multiple tasks (e.g. 10) into a group for submission. Other parameters are similar to that of the local workstation. +In the resources parameter, we specify the name of the queue to which the task is submitted by adding {dargs:argument}`queue_name `. We can add additional lines to the calculation script via the {dargs:argument}`custom_flags `. In the model_devi steps, there are frequently many short tasks, so we usually pack multiple tasks (e.g. 10) into a group for submission. Other parameters are similar to that of the local workstation. ### Perform fp task in a remote PBS cluster @@ -108,8 +108,8 @@ In this example, we perform the fp task at a remote PBS cluster that can be acce VASP code is used for fp task and mpi is used for parallel computing, so "mpirun -n 32" is added to specify the number of parallel threads. -In the machine parameter, "context_type" is modified to "SSHContext" and "batch_type" is modified to "PBS". It is worth noting that "remote_root" should be set to an accessible path on the remote PBS cluster. "remote_profile" is added to specify the information used to connect the remote cluster, including hostname, username, port, etc. +In the machine parameter, {dargs:argument}`context_type ` is modified to "SSHContext" and {dargs:argument}`batch_type ` is modified to "PBS". It is worth noting that {dargs:argument}`remote_root ` should be set to an accessible path on the remote PBS cluster. {dargs:argument}`remote_profile ` is added to specify the information used to connect the remote cluster, including hostname, username, port, etc. -In the resources parameter, we set "gpu_per_node" to 0 since it is cost-effective to use the CPU for VASP calculations. +In the resources parameter, we set {dargs:argument}`gpu_per_node ` to 0 since it is cost-effective to use the CPU for VASP calculations. Explicit descriptions of keys in machine.json will be given in the following section. diff --git a/doc/run/example-of-param.md b/doc/run/example-of-param.md index 3eef51fc1..b5015c30b 100644 --- a/doc/run/example-of-param.md +++ b/doc/run/example-of-param.md @@ -17,7 +17,7 @@ The basics related keys in param.json are given as follows ], ``` -The basics related keys specify the basic information about the system. "type_map" gives the atom types, i.e. "H" and "C". "mass_map" gives the standard atom weights, i.e. "1" and "12". +The basics related keys specify the basic information about the system. {dargs:argument}`type_map ` gives the atom types, i.e. "H" and "C". {dargs:argument}`mass_map ` gives the standard atom weights, i.e. "1" and "12". ## data @@ -40,7 +40,7 @@ The data related keys in param.json are given as follows ], ``` -The data related keys specify the init data for training initial DP models and structures used for model_devi calculations. "init_data_prefix" and "init_data_sys" specify the location of the init data. "sys_configs_prefix" and "sys_configs" specify the location of the structures. +The data related keys specify the init data for training initial DP models and structures used for model_devi calculations. {dargs:argument}`init_data_prefix ` and {dargs:argument}`init_data_sys ` specify the location of the init data. {dargs:argument}`sys_configs_prefix ` and {dargs:argument}`sys_configs ` specify the location of the structures. Here, the init data is provided at "...... /init/CH4.POSCAR.01x01x01/02.md/sys-0004-0001/deepmd". These structures are divided into two groups and provided at "....../init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale*/00000*/POSCAR" and "....../init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale*/00001*/POSCAR". @@ -53,7 +53,7 @@ The training related keys in param.json are given as follows "default_training_param": { }, ``` -The training related keys specify the details of training tasks. "numb_models" specifies the number of models to be trained. "default_training_param" specifies the training parameters for `deepmd-kit`. +The training related keys specify the details of training tasks. {dargs:argument}`numb_models ` specifies the number of models to be trained. "default_training_param" specifies the training parameters for `deepmd-kit`. Here, 4 DP models will be trained in `00.train`. A detailed explanation of training parameters can be found in DeePMD-kit’s documentation (https://docs.deepmodeling.com/projects/deepmd/en/master/). @@ -100,9 +100,9 @@ The exploration related keys in param.json are given as follows } ], ``` -The exploration related keys specify the details of exploration tasks. "model_devi_dt" specifies timestep for MD simulation. "model_devi_skip" specifies the number of structures skipped for saving in each MD. "model_devi_f_trust_lo" and "model_devi_f_trust_hi" specify the lower and upper bound of model_devi of forces for the selection. "model_devi_clean_traj" specifies whether to clean traj folders in MD. If type of model_devi_clean_traj is boolean type then it denote whether to clean traj folders in MD since they are too large.In "model_devi_jobs", "sys_idx" specifies the group of structures used for model_devi calculations, "temps" specifies the temperature (K) in MD, "press" specifies the pressure (Bar) in MD, "trj_freq" specifies the frequency of trajectory saved in MD, "nsteps" specifies the running steps of MD, "ensemble" specifies the ensemble used in MD, and "_idx" specifies the index of iteration. +The exploration related keys specify the details of exploration tasks. {dargs:argument}`model_devi_dt ` specifies timestep for MD simulation. {dargs:argument}`model_devi_skip ` specifies the number of structures skipped for saving in each MD. {dargs:argument}`model_devi_f_trust_lo ` and {dargs:argument}`model_devi_f_trust_hi ` specify the lower and upper bound of model_devi of forces for the selection. {dargs:argument}`model_devi_clean_traj ` specifies whether to clean traj folders in MD. If type of model_devi_clean_traj is boolean type then it denote whether to clean traj folders in MD since they are too large. In {dargs:argument}`model_devi_jobs `, {dargs:argument}`sys_idx ` specifies the group of structures used for model_devi calculations, {dargs:argument}`temps ` specifies the temperature (K) in MD, {dargs:argument}`press ` specifies the pressure (Bar) in MD, {dargs:argument}`trj_freq ` specifies the frequency of trajectory saved in MD, {dargs:argument}`nsteps ` specifies the running steps of MD, {dargs:argument}`ensemble ` specifies the ensemble used in MD, and "_idx" specifies the index of iteration. -Here, MD simulations are performed at the temperature of 100 K and the pressure of 1.0 Bar with an integrator time of 2 fs under the nvt ensemble. Two iterations are set in "model_devi_jobs". MD simulations are run for 300 and 3000 time steps with the first and second groups of structures in "sys_configs" in 00 and 01 iterations. We choose to save all structures generated in MD simulations and have set `"trj_freq"` as 10, so 30 and 300 structures are saved in 00 and 01 iterations. If the "max_devi_f" of saved structure falls between 0.05 and 0.15, DP-GEN will treat the structure as a candidate. We choose to clean traj folders in MD since they are too large. If you want to save the most recent n iterations of traj folders, you can set "model_devi_clean_traj" to be an integer. +Here, MD simulations are performed at the temperature of 100 K and the pressure of 1.0 Bar with an integrator time of 2 fs under the nvt ensemble. Two iterations are set in {dargs:argument}`model_devi_jobs `. MD simulations are run for 300 and 3000 time steps with the first and second groups of structures in {dargs:argument}`sys_configs ` in 00 and 01 iterations. We choose to save all structures generated in MD simulations and have set {dargs:argument}`trj_freq ` as 10, so 30 and 300 structures are saved in 00 and 01 iterations. If the "max_devi_f" of saved structure falls between 0.05 and 0.15, DP-GEN will treat the structure as a candidate. We choose to clean traj folders in MD since they are too large. If you want to save the most recent n iterations of traj folders, you can set {dargs:argument}`model_devi_clean_traj ` to be an integer. ## labeling @@ -120,8 +120,8 @@ The labeling related keys in param.json are given as follows "fp_incar": "....../INCAR_methane" ``` -The labeling related keys specify the details of labeling tasks. "fp_style" specifies software for First Principles. "fp_task_max" and "fp_task_min" specify the minimum and maximum of structures to be calculated in `02.fp` of each iteration. "fp_pp_path" and "fp_pp_files" specify the location of the psuedo-potential file to be used for 02.fp. "fp_incar" specifies input file for VASP. INCAR must specify KSPACING and KGAMMA. +The labeling related keys specify the details of labeling tasks. {dargs:argument}`fp_style ` specifies software for First Principles. {dargs:argument}`fp_task_max ` and {dargs:argument}`fp_task_min ` specify the minimum and maximum of structures to be calculated in `02.fp` of each iteration. {dargs:argument}`fp_pp_path ` and {dargs:argument}`fp_pp_files ` specify the location of the psuedo-potential file to be used for 02.fp. {dargs:argument}`run_jdata[fp_style=vasp]/fp_incar` specifies input file for VASP. INCAR must specify KSPACING and KGAMMA. -Here, a minimum of 1 and a maximum of 20 structures will be labeled using the VASP code with the INCAR provided at "....../INCAR_methane" and POTCAR provided at "....../methane/POTCAR" in each iteration. Note that the order of elements in POTCAR should correspond to the order in `type_map`. +Here, a minimum of 1 and a maximum of 20 structures will be labeled using the VASP code with the INCAR provided at "....../INCAR_methane" and POTCAR provided at "....../methane/POTCAR" in each iteration. Note that the order of elements in POTCAR should correspond to the order in {dargs:argument}`type_map `. All the keys of the DP-GEN are explained in detail in the section Parameters. diff --git a/doc/run/run-process.rst b/doc/run/index.rst similarity index 56% rename from doc/run/run-process.rst rename to doc/run/index.rst index cb98d7982..957109889 100644 --- a/doc/run/run-process.rst +++ b/doc/run/index.rst @@ -1,9 +1,12 @@ -.. _run:: +========================== +Run +========================== .. toctree:: :maxdepth: 2 - :caption: Run Process - + overview-of-the-run-process.md example-of-param.md example-of-machine.md + param.rst + mdata.rst diff --git a/doc/run/overview-of-the-run-process.md b/doc/run/overview-of-the-run-process.md index 478cc0e27..691b6a2dd 100644 --- a/doc/run/overview-of-the-run-process.md +++ b/doc/run/overview-of-the-run-process.md @@ -36,14 +36,14 @@ In folder iter.000000/ 00.train: In folder iter.000000/ 01.model_devi： -- Folder confs contains the initial configurations for LAMMPS MD converted from POSCAR you set in "sys_configs" of param.json. +- Folder confs contains the initial configurations for LAMMPS MD converted from POSCAR you set in {dargs:argument}`sys_configs ` of param.json. - Folder task.000.00000x contains the input and output files of the LAMMPS. In folder task.000.00000x, file model_devi.out records the model deviation of concerned labels, energy and force in MD. It serves as the criterion for selecting which structures and doing first-principle calculations. In folder iter.000000/ 02.fp： -- candidate.shuffle.000.out records which structures will be selected from last step 01.model_devi. There are always far more candidates than the maximum you expect to calculate at one time. In this condition, DP-GEN will randomly choose up to `"fp_task_max"` structures and form the folder task.*. -- rest_accurate.shuffle.000.out records the other structures where our model is accurate ("max_devi_f" is less than `"model_devi_f_trust_lo"`, no need to calculate any more), -- rest_failed.shuffled.000.out records the other structures where our model is too inaccurate (larger than `"model_devi_f_trust_hi"`, there may be some error). +- candidate.shuffle.000.out records which structures will be selected from last step 01.model_devi. There are always far more candidates than the maximum you expect to calculate at one time. In this condition, DP-GEN will randomly choose up to {dargs:argument}`fp_task_max ` structures and form the folder task.*. +- rest_accurate.shuffle.000.out records the other structures where our model is accurate (`max_devi_f` is less than {dargs:argument}`model_devi_f_trust_lo `, no need to calculate any more), +- rest_failed.shuffled.000.out records the other structures where our model is too inaccurate (larger than {dargs:argument}`model_devi_f_trust_hi `, there may be some error). - data.000: After first-principle calculations, DP-GEN will collect these data and change them into the format DeePMD-kit needs. In the next iteration's 00.train, these data will be trained together as well as the initial data. DP-GEN identifies the stage of the run process by a record file, record.dpgen, which will be created and upgraded by codes. Each line contains two numbers: the first is the index of iteration, and the second, ranging from 0 to 9, records which stage in each iteration is currently running. @@ -62,4 +62,4 @@ DP-GEN identifies the stage of the run process by a record file, record.dpgen, w 0,1,2 correspond to make_train, run_train, post_train. DP-GEN will write scripts in make_train, run the task by specific machine in run_train and collect result in post_train. The records for model_devi and fp stage follow similar rules. -If the process of DP-GEN stops for some reasons, DP-GEN will automatically recover the main process by record.dpgen. You may also change it manually for your purpose, such as removing the last iterations and recovering from one checkpoint. +If the process of DP-GEN stops for some reasons, DP-GEN will automatically recover the main process by record.dpgen. You may also change it manually for your purpose, such as removing the last iterations and recovering from one checkpoint. When re-running dpgen, the process will start from the stage that the last line record. diff --git a/doc/simplify/index.rst b/doc/simplify/index.rst new file mode 100644 index 000000000..22733d19f --- /dev/null +++ b/doc/simplify/index.rst @@ -0,0 +1,10 @@ +========================== +Simplify +========================== + +.. toctree:: + :maxdepth: 2 + + simplify + simplify-jdata + simplify-mdata \ No newline at end of file diff --git a/doc/simplify/simplify.md b/doc/simplify/simplify.md new file mode 100644 index 000000000..86dd06d17 --- /dev/null +++ b/doc/simplify/simplify.md @@ -0,0 +1,122 @@ +## Simplify +When you have a dataset containing lots of repeated data, this step will help you simplify your dataset. The workflow contains three stages: train, model_devi, and fp. The train stage and the fp stage are as the same as the run step, and the model_devi stage will calculate model deviations of the rest data that has not been confirmed accurate. Data with small model deviations will be confirmed accurate, while the program will pick data from those with large model deviations to the new dataset. + +Use the following script to start the workflow: +```bash +dpgen simplify param.json machine.json +``` + +Here is an example of `param.json` for QM7 dataset: +```json +{ + "type_map": [ + "C", + "H", + "N", + "O", + "S" + ], + "mass_map": [ + 12.011, + 1.008, + 14.007, + 15.999, + 32.065 + ], + "pick_data": "/scratch/jz748/simplify/qm7", + "init_data_prefix": "", + "init_data_sys": [], + "sys_batch_size": [ + "auto" + ], + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "C", + "H", + "N", + "O", + "S" + ], + "descriptor": { + "type": "se_a", + "sel": [ + 7, + 16, + 3, + 3, + 1 + ], + "rcut_smth": 1.00, + "rcut": 6.00, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "axis_neuron": 12 + }, + "fitting_net": { + "neuron": [ + 240, + 240, + 240 + ], + "resnet_dt": true + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 10, + "decay_rate": 0.99 + }, + "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, + "start_pref_pf": 0, + "limit_pref_pf": 0 + }, + "training": { + "set_prefix": "set", + "stop_batch": 10000, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 1, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json" + }, + "_comment": "that's all" + }, + "fp_style": "gaussian", + "shuffle_poscar": false, + "fp_task_max": 1000, + "fp_task_min": 10, + "fp_pp_path": "/home/jzzeng/", + "fp_pp_files": [], + "fp_params": { + "keywords": "mn15/6-31g** force nosymm scf(maxcyc=512)", + "nproc": 28, + "multiplicity": 1, + "_comment": " that's all " + }, + "init_pick_number":100, + "iter_pick_number":100, + "model_devi_f_trust_lo":0.25, + "model_devi_f_trust_hi":0.45, + "_comment": " that's all " +} +``` + +Here {dargs:argument}`pick_data ` is the directory to data to simplify where the program recursively detects systems `System` with `deepmd/npy` format. {dargs:argument}`init_pick_number ` and {dargs:argument}`iter_pick_number ` are the numbers of picked frames. {dargs:argument}`model_devi_f_trust_lo ` and {dargs:argument}`model_devi_f_trust_hi ` mean the range of the max deviation of atomic forces in a frame. {dargs:argument}`fp_style ` can be either `gaussian` or `vasp` currently. Other parameters are as the same as those of generator. + diff --git a/doc/toymodels/JiamengHuang_pr.md b/doc/toymodels/JiamengHuang_pr.md deleted file mode 100644 index 3b1210228..000000000 --- a/doc/toymodels/JiamengHuang_pr.md +++ /dev/null @@ -1,9 +0,0 @@ -A new parameter "vol_abs" is added. If you want to use absolute volume to get EOS, you can add - - "vol_abs": true, - -in the "eos" part of property.json -if it's not mentioned, "False" is set defaultly -when you are using absolute volume, there will be a notation in the last line of output during "make" process, which is like - -treat vol_start and vol_end as absolute volume diff --git a/doc/user-guide/common-errors.md b/doc/user-guide/common-errors.md new file mode 100644 index 000000000..022194faa --- /dev/null +++ b/doc/user-guide/common-errors.md @@ -0,0 +1,49 @@ +# Common Errors +(Errors are sorted alphabetically) + +## Command not found: xxx. +There is no such software in the environment, or it is unavailable. It may be because 1. It is not installed; 2. The Conda environment is not activated; 3. You have chosen the wrong image in machine.json. + +## dargs.dargs.ArgumentKeyError: [at location `xxx`] undefined key xxx is not allowed in strict mode. +Strict format check has been applied since version 0.10.7. To avoid misleading users, some older-version keys that are already ignored or absorbed into default settings are not allowed to be present. And the expected structure of the dictionary in the param.json also differs from those before version 0.10.7. This error will occur when format check finds older-fashion keys in the json file. Please try deleting or annotating these keys, or correspondingly modulate the json file. Example files in the newest format could be found in [examples](https://github.com/deepmodeling/dpgen/tree/master/examples). + +## dargs.dargs.ArgumentTypeError: [at root location] key `xxx` gets wrong value type, requires but gets +Please check your parameters with [DPGEN's Document](https://docs.deepmodeling.com/projects/dpgen/en/latest/). Maybe youhave superfluous parentheses in your parameter file. + +## FileNotFoundError: [Errno 2] No such file or directory: '.../01.model_devi/graph.xxx.pb' +If you find this error occurs, please check your initial data. Your model will not be generated if the initial data is incorrect. + +## json.decoder.JSONDecodeError +Your `.json` file is incorrect. It may be a mistake in syntax or a missing comma. + +## OSError: [Error cannot find valid a data system] Please check your setting for data systems +Check if the path to the dataset in the parameter file is set correctly. Note that `init_data_sys` is a list, while `sys_configs` should be a two-dimensional list. The first dimension corresponds to `sys_idx`, and the second level are some poscars under each group. Refer to the [sample file](https://github.com/deepmodeling/dpgen/blob/master/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json ). + +## RuntimeError: job:xxxxxxx failed 3 times +``` +RuntimeError: job:xxxxxxx failed 3 times + +...... + +RuntimeError: Meet errors will handle unexpected submission state. +Debug information: remote_root==xxxxxx +Debug information: submission_hash==xxxxxx +Please check the dirs and scripts in remote_root. The job information mentioned above may help. +``` +If a user finds an error like this, he or she is advised to check the files on the remote server. It shows that your job has failed 3 times, but has not shown the reason. + +To find the reason, you can check the log on the remote root. For example, you can check train.log, which is generated by DeePMD-kit. It can tell you more details. +If it doesn't help, you can manually run the `.sub` script, whose path is shown in `Debug information: remote_root==xxxxxx` + +Some common reasons are as follows: +1. Two or more jobs are submitted manually or automatically at the same time, and their hash value collide. This bug will be fixed in dpdispatcher. +2. You may have something wrong in your input files, which causes the process to fail. + +## RuntimeError: find too many unsuccessfully terminated jobs. +The ratio of failed jobs is larger than ratio_failure. You can set a high value for ratio_failure or check if there is something wrong with your input files. + +## ValueError: Cannot load file containing picked data when allow_picked=False +Please ensure that you write the correct path of the dataset with no excess files. + +## warnings.warn("Some Gromacs commands were NOT found; " +You can ignore this warning if you don't need Gromacs. It just show that Gromacs is not installed in you environment. \ No newline at end of file diff --git a/doc/user-guide/get-help-from-com.md b/doc/user-guide/get-help-from-com.md new file mode 100644 index 000000000..b551add48 --- /dev/null +++ b/doc/user-guide/get-help-from-com.md @@ -0,0 +1,33 @@ +## Discussions： + +
+ +Welcome everyone to participate in the discussion about DP-GEN in the [discussion](https://github.com/deepmodeling/dpgen/discussions) module. You can ask for help, share an idea or anything to discuss here. +Note: before you raise a question, please check TUTORIAL/FAQs and search history discussions to find solutions. + +## Issue： + +
+ +If you want to make a bug report or a request for new features, you can make an issue in the issue module. + +
+ +Here are the types you can choose. A proper type can help developer figure out what you need. Also, you can assign yourself to solve the issue. Your contribution is welcome! + +Note: before you raise a question, please check TUTORIAL/FAQs and search history issues to find solutions. + +## Tutorials + +Tutorials can be found [here](https://tutorials.deepmodeling.com/en/latest/Tutorials/DP-GEN/index.html). + +## Example for parameters + +If you have no idea how to prepare a `PARAM` for your task, you can find examples of PARAM for different tasks in [examples](https://github.com/deepmodeling/dpgen/tree/master/examples). + +For example, if you want to set specific template for LAMMPS, you can find an example [here](https://github.com/deepmodeling/dpgen/blob/master/examples/run/dp-lammps-enhance_sampling/param.json) + +If you want to learn more about Machine parameters, please check [docs for dpdispatcher](https://docs.deepmodeling.com/projects/dpdispatcher/en/latest/) + +## [Pull requests - How to contribute](../contributing-guide/contributing-guide) + diff --git a/doc/user-guide/index.rst b/doc/user-guide/index.rst new file mode 100644 index 000000000..e98446115 --- /dev/null +++ b/doc/user-guide/index.rst @@ -0,0 +1,15 @@ +============== +User Guide +============== + +This part aims to show you how to get the community's help. +Some frequently asked questions are listed in troubleshooting, and the explanation of errors that often occur is listed in common errors. +If other unexpected problems occur, you're welcome to contact us for help. + +.. toctree:: + :maxdepth: 1 + :caption: User Guide + + get-help-from-com + troubleshooting + common-errors diff --git a/doc/user-guide/troubleshooting.md b/doc/user-guide/troubleshooting.md new file mode 100644 index 000000000..306cc71c9 --- /dev/null +++ b/doc/user-guide/troubleshooting.md @@ -0,0 +1,16 @@ +## Troubleshooting +1. The most common problem is whether two settings correspond with each other, including: + - The order of elements in `type_map` and `mass_map` and **`fp_pp_files`**. + - Size of `init_data_sys` and `init_batch_size`. + - Size of `sys_configs` and `sys_batch_size`. + - Size of `sel_a` and actual types of atoms in your system. + - Index of `sys_configs` and `sys_idx`. + +2. Please verify the directories of `sys_configs`. If there isn't any POSCAR for `01.model_devi` in one iteration, it may happen that you write the false path of `sys_configs`. Note that `init_data_sys` is a list, while `sys_configs` should be a two-dimensional list. The first dimension corresponds to `sys_idx`, and the second level are some poscars under each group. Refer to the [sample file](https://github.com/deepmodeling/dpgen/blob/master/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json ). + +3. Correct format of JSON file. + +4. The frames of one system should be larger than `batch_size` and `numb_test` in `default_training_param`. It happens that one iteration adds only a few structures and causes error in next iteration's training. In this condition, you may let `fp_task_min` be larger than `numb_test`. + +5. If you found the dpgen with the same version on two machines behaves differently, you may have modified the code in one of them. + diff --git a/dpgen/__init__.py b/dpgen/__init__.py index 1351b73fe..bd778d617 100644 --- a/dpgen/__init__.py +++ b/dpgen/__init__.py @@ -21,10 +21,6 @@ from ._version import version as __version__ except ImportError: __version__ = 'unkown' -try: - from ._date import date as __date__ -except ImportError: - __date__ = 'unkown' def info(): """ @@ -33,7 +29,6 @@ def info(): print('DeepModeling\n------------') print('Version: ' + __version__) - print('Date: ' + __date__) print('Path: ' + ROOT_PATH) print('') print('Dependency') diff --git a/dpgen/arginfo.py b/dpgen/arginfo.py index 3f657942a..52f966316 100644 --- a/dpgen/arginfo.py +++ b/dpgen/arginfo.py @@ -22,10 +22,13 @@ def general_mdata_arginfo(name: str, tasks: Tuple[str]) -> Argument: """ doc_api_version = "Please set to 1.0" + doc_deepmd_version = "DeePMD-kit version, e.g. 2.1.3" doc_run_mdata = "machine.json file" arg_api_version = Argument("api_version", str, optional=False, doc=doc_api_version) + arg_deepmd_version = Argument( + "deepmd_version", str, optional=True, default="2", doc=doc_deepmd_version) - sub_fields = [arg_api_version] + sub_fields = [arg_api_version, arg_deepmd_version] doc_mdata = "Parameters of command, machine, and resources for %s" for task in tasks: sub_fields.append(Argument( diff --git a/dpgen/auto_test/ABACUS.py b/dpgen/auto_test/ABACUS.py new file mode 100644 index 000000000..252962c3f --- /dev/null +++ b/dpgen/auto_test/ABACUS.py @@ -0,0 +1,201 @@ +import os +from dpgen import dlog +from dpgen.util import sepline +import dpgen.auto_test.lib.abacus as abacus +import dpgen.generator.lib.abacus_scf as abacus_scf +from dpgen.auto_test.Task import Task + +from dpdata import LabeledSystem +from monty.serialization import dumpfn +import numpy as np + + +class ABACUS(Task): + def __init__(self, + inter_parameter, + path_to_poscar): + self.inter = inter_parameter + self.inter_type = inter_parameter['type'] + self.incar = inter_parameter.get('incar',{}) + self.potcar_prefix = inter_parameter.get('potcar_prefix', '') + self.potcars = inter_parameter.get('potcars',None) + self.orbfile = inter_parameter.get('orb_files',None) + self.deepks = inter_parameter.get('deepks_desc',None) + self.path_to_poscar = path_to_poscar + self.if_define_orb_file = False if self.orbfile == None else True + + def make_potential_files(self, + output_dir): + stru = os.path.abspath(os.path.join(output_dir, 'STRU')) + if not os.path.isfile(stru): + raise FileNotFoundError("No file %s" % stru) + stru_data = abacus_scf.get_abacus_STRU(stru) + atom_names = stru_data['atom_names'] + orb_files = stru_data['orb_files'] + pp_files = stru_data["pp_files"] + dpks_descriptor = stru_data['dpks_descriptor'] + + if os.path.islink(os.path.join(output_dir, 'STRU')): + stru_path,tmpf = os.path.split(os.readlink(os.path.join(output_dir, 'STRU'))) + else: + stru_path = output_dir + + if pp_files == None: + raise RuntimeError("No pseudopotential information in STRU file") + + pp_dir = os.path.abspath(self.potcar_prefix) + cwd = os.getcwd() + os.chdir(output_dir) + if not os.path.isdir("./pp_orb"): os.mkdir("./pp_orb") + for i in range(len(atom_names)): + pp_orb_file = [[pp_files[i],self.potcars]] + if orb_files != None: + pp_orb_file.append([orb_files[i],self.orbfile]) + elif self.orbfile != None: + assert(atom_names[i] in self.orbfile),"orb_file of %s is not defined" % atom_names[i] + pp_orb_file.append([self.orbfile[atom_names[i]],self.orbfile]) + + if dpks_descriptor != None: + pp_orb_file.append([dpks_descriptor[i],self.deepks]) + elif self.deepks != None: + pp_orb_file.append([self.deepks,self.deepks]) + + for tmpf,tmpdict in pp_orb_file: + atom = atom_names[i] + if os.path.isfile(os.path.join(stru_path,tmpf)): + linked_file = os.path.join(stru_path,tmpf) + elif tmpdict != None and os.path.isfile(os.path.join(pp_dir,tmpdict[atom])): + linked_file = os.path.join(pp_dir,tmpdict[atom]) + else: + raise RuntimeError("Can not find file %s" % tmpf.split('/')[-1]) + target_file = os.path.join("./pp_orb/",tmpf.split('/')[-1]) + if os.path.isfile(target_file): + os.remove(target_file) + os.symlink(linked_file, target_file) + + os.chdir(cwd) + + dumpfn(self.inter, os.path.join(output_dir, 'inter.json'), indent=4) + + def modify_input(self,incar,x,y): + if x in incar and incar[x] != y: + dlog.info("setting %s to %s" % (x,y)) + incar[x] = y + + def make_input_file(self, + output_dir, + task_type, + task_param): + sepline(ch=output_dir) + dumpfn(task_param, os.path.join(output_dir, 'task.json'), indent=4) + + assert (os.path.exists(self.incar)), 'no INPUT file for relaxation' + relax_incar_path = os.path.abspath(self.incar) + incar_relax = abacus_scf.get_abacus_input_parameters(relax_incar_path) + + # deal with relaxation + + cal_type = task_param['cal_type'] + cal_setting = task_param['cal_setting'] + + # user input INCAR for property calculation + if 'input_prop' in cal_setting and os.path.isfile(cal_setting['input_prop']): + incar_prop = os.path.abspath(cal_setting['input_prop']) + incar = abacus_scf.get_abacus_input_parameters(incar_prop) + dlog.info("Detected 'input_prop' in 'relaxation', use %s as INPUT, and ignore 'cal_setting'" % incar_prop) + + # revise INCAR based on the INCAR provided in the "interaction" + else: + incar = incar_relax + for key in cal_setting: + if key in ['relax_pos','relax_shape','relax_vol','K_POINTS','']:continue + if key[0] == '_' : continue + if 'interaction' in key.lower():continue + incar[key.lower()] = cal_setting[key] + + fix_atom = [False,False,False] + if cal_type == 'relaxation': + relax_pos = cal_setting['relax_pos'] + relax_shape = cal_setting['relax_shape'] + relax_vol = cal_setting['relax_vol'] + if [relax_pos, relax_shape, relax_vol] == [True, False, False]: + self.modify_input(incar,'calculation','relax') + elif [relax_pos, relax_shape, relax_vol] == [True, True, True]: + self.modify_input(incar,'calculation','cell-relax') + elif [relax_pos, relax_shape, relax_vol] == [True, True, False]: + self.modify_input(incar,'calculation','cell-relax') + self.modify_input(incar,'fixed_axes','volume') + elif [relax_pos, relax_shape, relax_vol] == [False, True, False]: + self.modify_input(incar,'calculation','cell-relax') + self.modify_input(incar,'fixed_axes','volume') + fix_atom = [True,True,True] + elif [relax_pos, relax_shape, relax_vol] == [False, True, True]: + self.modify_input(incar,'calculation','cell-relax') + fix_atom = [True,True,True] + elif [relax_pos, relax_shape, relax_vol] == [False, False, True]: + raise RuntimeError("relax volume but fix shape is not supported for ABACUS") + elif [relax_pos, relax_shape, relax_vol] == [False, False, False]: + self.modify_input(incar,'calculation','scf') + else: + raise RuntimeError("not supported calculation setting for ABACUS") + + elif cal_type == 'static': + self.modify_input(incar,'calculation','scf') + + else: + raise RuntimeError("not supported calculation type for ABACUS") + + #modify STRU file base on the value of fix_atom + abacus.stru_fix_atom(os.path.join(output_dir, 'STRU'),fix_atom) + + if 'basis_type' not in incar: + dlog.info("'basis_type' is not defined, set to be 'pw'!") + self.modify_input(incar,'basis_type','pw') + if 'ntype' not in incar: + raise RuntimeError("ntype is not defined in INPUT") + if 'lcao' in incar['basis_type'].lower() and not self.if_define_orb_file: + mess = "The basis_type is %s, but not define orbital file!!!" % incar['basis_type'] + raise RuntimeError(mess) + abacus.write_input(os.path.join(output_dir, '../INPUT'),incar) + cwd = os.getcwd() + os.chdir(output_dir) + if not os.path.islink('INPUT'): + os.symlink('../INPUT', 'INPUT') + elif not '../INPUT' == os.readlink('INPUT'): + os.remove('INPUT') + os.symlink('../INPUT', 'INPUT') + os.chdir(cwd) + + if 'kspacing' in incar: + kspacing = float(incar['kspacing']) + if os.path.isfile(os.path.join(output_dir, 'STRU')): + kpt = abacus.make_kspacing_kpt(os.path.join(output_dir, 'STRU'),kspacing) + kpt += [0,0,0] + else: + kpt = [1,1,1,0,0,0] + elif 'K_POINTS' in cal_setting: + kpt = cal_setting['K_POINTS'] + else: + mess = "K point information is not defined\n" + mess += "You can set key word 'kspacing' (unit in 1/bohr) as a float value in INPUT\n" + mess += "or set key word 'K_POINTS' as a list in 'cal_setting', e.g. [1,2,3,0,0,0]\n" + raise RuntimeError(mess) + abacus.write_kpt(os.path.join(output_dir, 'KPT'),kpt) + + def compute(self, + output_dir): + if not os.path.isfile(os.path.join(output_dir,'INPUT')): + dlog.warning("cannot find INPUT in " + output_dir + " skip") + return None + ls = LabeledSystem(output_dir,fmt='abacus/relax') + outcar_dict = ls.as_dict() + return outcar_dict + + def forward_files(self, property_type='relaxation'): + return ['INPUT', 'STRU', 'KPT', 'pp_orb'] + + def forward_common_files(self, property_type='relaxation'): + return [] + + def backward_files(self, property_type='relaxation'): + return [] diff --git a/dpgen/auto_test/EOS.py b/dpgen/auto_test/EOS.py index f824dba8e..a41200c47 100644 --- a/dpgen/auto_test/EOS.py +++ b/dpgen/auto_test/EOS.py @@ -13,10 +13,12 @@ from dpgen.auto_test.reproduce import make_repro from dpgen.auto_test.reproduce import post_repro +import dpgen.generator.lib.abacus_scf as abacus_scf +import dpgen.auto_test.lib.abacus as abacus class EOS(Property): def __init__(self, - parameter): + parameter,inter_param=None): parameter['reproduce'] = parameter.get('reproduce', False) self.reprod = parameter['reproduce'] if not self.reprod: @@ -60,6 +62,7 @@ def __init__(self, parameter['init_from_suffix'] = parameter.get('init_from_suffix', '00') self.init_from_suffix = parameter['init_from_suffix'] self.parameter = parameter + self.inter_param = inter_param if inter_param != None else {'type': 'vasp'} def make_confs(self, path_to_work, @@ -89,7 +92,7 @@ def make_confs(self, if 'init_data_path' not in self.parameter: raise RuntimeError("please provide the initial data path to reproduce") init_data_path = os.path.abspath(self.parameter['init_data_path']) - task_list = make_repro(init_data_path, self.init_from_suffix, + task_list = make_repro(self.inter_param,init_data_path, self.init_from_suffix, path_to_work, self.parameter.get('reprod_last_frame', True)) os.chdir(cwd) @@ -123,10 +126,20 @@ def make_confs(self, dlog.info('treat vol_start and vol_end as absolute volume') else : dlog.info('treat vol_start and vol_end as relative volume') - equi_contcar = os.path.join(path_to_equi, 'CONTCAR') - if not os.path.exists(equi_contcar): - raise RuntimeError("please do relaxation first") - vol_to_poscar = vasp.poscar_vol(equi_contcar) / vasp.poscar_natoms(equi_contcar) + + if self.inter_param['type'] == 'abacus': + equi_contcar = os.path.join(path_to_equi,abacus.final_stru(path_to_equi)) + else: + equi_contcar = os.path.join(path_to_equi, 'CONTCAR') + + if not os.path.isfile(equi_contcar): + raise RuntimeError("Can not find %s, please do relaxation first" % equi_contcar) + + if self.inter_param['type'] == 'abacus': + stru_data = abacus_scf.get_abacus_STRU(equi_contcar) + vol_to_poscar = abs(np.linalg.det(stru_data['cells'])) / np.array(stru_data['atom_numbs']).sum() + else: + vol_to_poscar = vasp.poscar_vol(equi_contcar) / vasp.poscar_natoms(equi_contcar) self.parameter['scale2equi'] = [] task_num = 0 @@ -138,11 +151,20 @@ def make_confs(self, output_task = os.path.join(path_to_work, 'task.%06d' % task_num) os.makedirs(output_task, exist_ok=True) os.chdir(output_task) - for ii in ['INCAR', 'POTCAR', 'POSCAR.orig', 'POSCAR', 'conf.lmp', 'in.lammps']: + if self.inter_param['type'] == 'abacus': + POSCAR = 'STRU' + POSCAR_orig = 'STRU.orig' + scale_func = abacus.stru_scale + else: + POSCAR = 'POSCAR' + POSCAR_orig = 'POSCAR.orig' + scale_func = vasp.poscar_scale + + for ii in ['INCAR', 'POTCAR', POSCAR_orig, POSCAR, 'conf.lmp', 'in.lammps']: if os.path.exists(ii): os.remove(ii) task_list.append(output_task) - os.symlink(os.path.relpath(equi_contcar), 'POSCAR.orig') + os.symlink(os.path.relpath(equi_contcar), POSCAR_orig) # scale = (vol / vol_to_poscar) ** (1. / 3.) if self.vol_abs : @@ -153,7 +175,7 @@ def make_confs(self, eos_params = {'volume': vol * vol_to_poscar, 'scale': scale} dumpfn(eos_params, 'eos.json', indent=4) self.parameter['scale2equi'].append(scale) # 06/22 - vasp.poscar_scale('POSCAR.orig', 'POSCAR', scale) + scale_func(POSCAR_orig,POSCAR,scale) task_num += 1 os.chdir(cwd) return task_list diff --git a/dpgen/auto_test/Elastic.py b/dpgen/auto_test/Elastic.py index f3e0a64ca..9ce3da6bb 100644 --- a/dpgen/auto_test/Elastic.py +++ b/dpgen/auto_test/Elastic.py @@ -16,13 +16,15 @@ from dpgen.auto_test.refine import make_refine from dpgen.generator.lib.vasp import incar_upper +import dpgen.auto_test.lib.abacus as abacus +import dpgen.generator.lib.abacus_scf as abacus_scf class Elastic(Property): def __init__(self, - parameter): + parameter,inter_param=None): if not ('init_from_suffix' in parameter and 'output_suffix' in parameter): - default_norm_def = 2e-3 - default_shear_def = 5e-3 + default_norm_def = 1e-2 + default_shear_def = 1e-2 parameter['norm_deform'] = parameter.get('norm_deform', default_norm_def) self.norm_deform = parameter['norm_deform'] parameter['shear_deform'] = parameter.get('shear_deform', default_shear_def) @@ -45,6 +47,7 @@ def __init__(self, # parameter['reproduce'] = False # self.reprod = parameter['reproduce'] self.parameter = parameter + self.inter_param = inter_param if inter_param != None else {'type': 'vasp'} def make_confs(self, path_to_work, @@ -69,14 +72,22 @@ def make_confs(self, task_list = [] cwd = os.getcwd() - equi_contcar = os.path.join(path_to_equi, 'CONTCAR') + + if self.inter_param['type'] == 'abacus': + CONTCAR = abacus.final_stru(path_to_equi) + POSCAR = 'STRU' + else: + CONTCAR = 'CONTCAR' + POSCAR = 'POSCAR' + + equi_contcar = os.path.join(path_to_equi, CONTCAR) os.chdir(path_to_work) - if os.path.isfile('POSCAR'): - os.remove('POSCAR') - if os.path.islink('POSCAR'): - os.remove('POSCAR') - os.symlink(os.path.relpath(equi_contcar), 'POSCAR') + if os.path.isfile(POSCAR): + os.remove(POSCAR) + if os.path.islink(POSCAR): + os.remove(POSCAR) + os.symlink(os.path.relpath(equi_contcar), POSCAR) # task_poscar = os.path.join(output, 'POSCAR') # stress, deal with unsupported stress in dpdata @@ -123,7 +134,10 @@ def make_confs(self, if not os.path.exists(equi_contcar): raise RuntimeError("please do relaxation first") - ss = Structure.from_file(equi_contcar) + if self.inter_param['type'] == 'abacus': + ss = abacus.stru2Structure(equi_contcar) + else: + ss = Structure.from_file(equi_contcar) dfm_ss = DeformedStructureSet(ss, symmetry=False, norm_strains=norm_strains, @@ -136,11 +150,14 @@ def make_confs(self, output_task = os.path.join(path_to_work, 'task.%06d' % ii) os.makedirs(output_task, exist_ok=True) os.chdir(output_task) - for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps']: + for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps','STRU']: if os.path.exists(jj): os.remove(jj) task_list.append(output_task) dfm_ss.deformed_structures[ii].to('POSCAR', 'POSCAR') + if self.inter_param['type'] == 'abacus': + abacus.poscar2stru("POSCAR",self.inter_param,"STRU") + os.remove('POSCAR') # record strain df = Strain.from_deformation(dfm_ss.deformations[ii]) dumpfn(df.as_dict(), 'strain.json', indent=4) @@ -148,27 +165,51 @@ def make_confs(self, return task_list def post_process(self, task_list): + if self.inter_param['type'] == 'abacus': + POSCAR = 'STRU' + INCAR = 'INPUT' + KPOINTS = 'KPT' + else: + POSCAR = 'POSCAR' + INCAR = 'INCAR' + KPOINTS = 'KPOINTS' + cwd = os.getcwd() - poscar_start = os.path.abspath(os.path.join(task_list[0], '..', 'POSCAR')) + poscar_start = os.path.abspath(os.path.join(task_list[0], '..', POSCAR)) os.chdir(os.path.join(task_list[0], '..')) - if os.path.isfile(os.path.join(task_list[0], 'INCAR')): - incar = incar_upper(Incar.from_file(os.path.join(task_list[0], 'INCAR'))) - kspacing = incar.get('KSPACING') - kgamma = incar.get('KGAMMA', False) - ret = vasp.make_kspacing_kpoints(poscar_start, kspacing, kgamma) - kp = Kpoints.from_string(ret) - if os.path.isfile('KPOINTS'): - os.remove('KPOINTS') - kp.write_file("KPOINTS") + if os.path.isfile(os.path.join(task_list[0], INCAR)): + if self.inter_param['type'] == 'abacus': + input_aba = abacus_scf.get_abacus_input_parameters('INPUT') + if 'kspacing' in input_aba: + kspacing = float(input_aba['kspacing']) + kpt = abacus.make_kspacing_kpt(poscar_start,kspacing) + kpt += [0,0,0] + abacus.write_kpt('KPT',kpt) + del input_aba['kspacing'] + os.remove('INPUT') + abacus.write_input('INPUT',input_aba) + else: + os.rename(os.path.join(task_list[0], 'KPT'),'./KPT') + else: + incar = incar_upper(Incar.from_file(os.path.join(task_list[0], 'INCAR'))) + kspacing = incar.get('KSPACING') + kgamma = incar.get('KGAMMA', False) + ret = vasp.make_kspacing_kpoints(poscar_start, kspacing, kgamma) + kp = Kpoints.from_string(ret) + if os.path.isfile('KPOINTS'): + os.remove('KPOINTS') + kp.write_file("KPOINTS") + os.chdir(cwd) - kpoints_universal = os.path.abspath(os.path.join(task_list[0], '..', 'KPOINTS')) + kpoints_universal = os.path.abspath(os.path.join(task_list[0], '..', KPOINTS)) for ii in task_list: - if os.path.isfile(os.path.join(ii, 'KPOINTS')): - os.remove(os.path.join(ii, 'KPOINTS')) - if os.path.islink(os.path.join(ii, 'KPOINTS')): - os.remove(os.path.join(ii, 'KPOINTS')) + if os.path.isfile(os.path.join(ii, KPOINTS)): + os.remove(os.path.join(ii, KPOINTS)) + if os.path.islink(os.path.join(ii, KPOINTS)): + os.remove(os.path.join(ii, KPOINTS)) os.chdir(ii) - os.symlink(os.path.relpath(kpoints_universal), 'KPOINTS') + os.symlink(os.path.relpath(kpoints_universal), KPOINTS) + os.chdir(cwd) def task_type(self): @@ -185,6 +226,7 @@ def _compute_lower(self, res_data = {} ptr_data = os.path.dirname(output_file) + '\n' equi_stress = Stress(loadfn(os.path.join(os.path.dirname(output_file), 'equi.stress.json'))) + equi_stress *= -1000 lst_strain = [] lst_stress = [] for ii in all_tasks: diff --git a/dpgen/auto_test/Gamma.py b/dpgen/auto_test/Gamma.py new file mode 100644 index 000000000..5361a7712 --- /dev/null +++ b/dpgen/auto_test/Gamma.py @@ -0,0 +1,417 @@ +import glob +import json +import os +import re + +import dpdata +import numpy as np +from monty.serialization import loadfn, dumpfn +from pymatgen.core.structure import Structure +from pymatgen.core.surface import SlabGenerator +from pymatgen.io.ase import AseAtomsAdaptor +from ase.lattice.cubic import BodyCenteredCubic as bcc +from ase.lattice.cubic import FaceCenteredCubic as fcc +from ase.lattice.hexagonal import HexagonalClosedPacked as hcp + +import dpgen.auto_test.lib.vasp as vasp +from dpgen import dlog +from dpgen.auto_test.Property import Property +from dpgen.auto_test.refine import make_refine +from dpgen.auto_test.reproduce import make_repro +from dpgen.auto_test.reproduce import post_repro + +import dpgen.auto_test.lib.abacus as abacus + + +class Gamma(Property): + """ + Calculation of common gamma lines for bcc and fcc + """ + def __init__(self, + parameter,inter_param=None): + parameter['reproduce'] = parameter.get('reproduce', False) + self.reprod = parameter['reproduce'] + if not self.reprod: + if not ('init_from_suffix' in parameter and 'output_suffix' in parameter): + self.miller_index = parameter['miller_index'] + self.displace_direction = parameter['displace_direction'] + self.lattice_type = parameter['lattice_type'] + parameter['supercell_size'] = parameter.get('supercell_size', (1,1,5)) + self.supercell_size = parameter['supercell_size'] + parameter['min_vacuum_size'] = parameter.get('min_vacuum_size', 20) + self.min_vacuum_size = parameter['min_vacuum_size'] + parameter['add_fix'] = parameter.get('add_fix', ['true','true','false']) # standard method + self.add_fix = parameter['add_fix'] + parameter['n_steps'] = parameter.get('n_steps', 10) + self.n_steps = parameter['n_steps'] + self.atom_num = None + parameter['cal_type'] = parameter.get('cal_type', 'relaxation') + self.cal_type = parameter['cal_type'] + default_cal_setting = {"relax_pos": True, + "relax_shape": False, + "relax_vol": False} + if 'cal_setting' not in parameter: + parameter['cal_setting'] = default_cal_setting + else: + if "relax_pos" not in parameter['cal_setting']: + parameter['cal_setting']['relax_pos'] = default_cal_setting['relax_pos'] + if "relax_shape" not in parameter['cal_setting']: + parameter['cal_setting']['relax_shape'] = default_cal_setting['relax_shape'] + if "relax_vol" not in parameter['cal_setting']: + parameter['cal_setting']['relax_vol'] = default_cal_setting['relax_vol'] + self.cal_setting = parameter['cal_setting'] + else: + parameter['cal_type'] = 'static' + self.cal_type = parameter['cal_type'] + default_cal_setting = {"relax_pos": False, + "relax_shape": False, + "relax_vol": False} + if 'cal_setting' not in parameter: + parameter['cal_setting'] = default_cal_setting + else: + if "relax_pos" not in parameter['cal_setting']: + parameter['cal_setting']['relax_pos'] = default_cal_setting['relax_pos'] + if "relax_shape" not in parameter['cal_setting']: + parameter['cal_setting']['relax_shape'] = default_cal_setting['relax_shape'] + if "relax_vol" not in parameter['cal_setting']: + parameter['cal_setting']['relax_vol'] = default_cal_setting['relax_vol'] + self.cal_setting = parameter['cal_setting'] + parameter['init_from_suffix'] = parameter.get('init_from_suffix', '00') + self.init_from_suffix = parameter['init_from_suffix'] + self.parameter = parameter + self.inter_param = inter_param if inter_param != None else {'type': 'vasp'} + + def make_confs(self, + path_to_work, + path_to_equi, + refine=False): + path_to_work = os.path.abspath(path_to_work) + if os.path.exists(path_to_work): + dlog.warning('%s already exists' % path_to_work) + else: + os.makedirs(path_to_work) + path_to_equi = os.path.abspath(path_to_equi) + if 'start_confs_path' in self.parameter and os.path.exists(self.parameter['start_confs_path']): + init_path_list = glob.glob(os.path.join(self.parameter['start_confs_path'], '*')) + struct_init_name_list = [] + for ii in init_path_list: + struct_init_name_list.append(ii.split('/')[-1]) + struct_output_name = path_to_work.split('/')[-2] + assert struct_output_name in struct_init_name_list + path_to_equi = os.path.abspath(os.path.join(self.parameter['start_confs_path'], + struct_output_name, 'relaxation', 'relax_task')) + + task_list = [] + cwd = os.getcwd() + + if self.reprod: + print('gamma line reproduce starts') + if 'init_data_path' not in self.parameter: + raise RuntimeError("please provide the initial data path to reproduce") + init_data_path = os.path.abspath(self.parameter['init_data_path']) + task_list = make_repro(init_data_path, self.init_from_suffix, + path_to_work, self.parameter.get('reprod_last_frame', True)) + os.chdir(cwd) + + else: + if refine: + print('gamma line refine starts') + task_list = make_refine(self.parameter['init_from_suffix'], + self.parameter['output_suffix'], + path_to_work) + os.chdir(cwd) + # record miller + init_from_path = re.sub(self.parameter['output_suffix'][::-1], + self.parameter['init_from_suffix'][::-1], + path_to_work[::-1], count=1)[::-1] + task_list_basename = list(map(os.path.basename, task_list)) + + for ii in task_list_basename: + init_from_task = os.path.join(init_from_path, ii) + output_task = os.path.join(path_to_work, ii) + os.chdir(output_task) + if os.path.isfile('miller.json'): + os.remove('miller.json') + if os.path.islink('miller.json'): + os.remove('miller.json') + os.symlink(os.path.relpath(os.path.join(init_from_task, 'miller.json')), 'miller.json') + os.chdir(cwd) + + else: + if self.inter_param['type'] == 'abacus': + CONTCAR = abacus.final_stru(path_to_equi) + POSCAR = 'STRU' + else: + CONTCAR = 'CONTCAR' + POSCAR = 'POSCAR' + + equi_contcar = os.path.join(path_to_equi, CONTCAR) + if not os.path.exists(equi_contcar): + raise RuntimeError("please do relaxation first") + print('we now only support gamma line calculation for BCC and FCC metals') + print('supported slip systems are planes/direction: 100/010, 110/111, 111/110, 111/112, 112/111, and 123/111') + + if self.inter_param['type'] == 'abacus': + stru = dpdata.System(equi_contcar, fmt="stru") + stru.to('contcar','CONTCAR.tmp') + ptypes = vasp.get_poscar_types('CONTCAR.tmp') + ss = Structure.from_file('CONTCAR.tmp') + os.remove('CONTCAR.tmp') + else: + ptypes = vasp.get_poscar_types(equi_contcar) + # read structure from relaxed CONTCAR + ss = Structure.from_file(equi_contcar) + + # rewrite new CONTCAR with direct coords + os.chdir(path_to_equi) + ss.to('POSCAR', 'CONTCAR.direct') + # re-read new CONTCAR + ss = Structure.from_file('CONTCAR.direct') + relax_a = ss.lattice.a + relax_b = ss.lattice.b + relax_c = ss.lattice.c + # gen initial slab + slab = self.__gen_slab_ase(symbol=ptypes[0], + lat_param=[relax_a,relax_b,relax_c]) + # define displace vectors + disp_vector = (1/self.supercell_size[0], 0, 0) + # displace structure + all_slabs = self.__displace_slab(slab, disp_vector=disp_vector) + self.atom_num = len(all_slabs[0].sites) + + os.chdir(path_to_work) + if os.path.isfile(POSCAR): + os.remove(POSCAR) + if os.path.islink(POSCAR): + os.remove(POSCAR) + os.symlink(os.path.relpath(equi_contcar), POSCAR) + # task_poscar = os.path.join(output, 'POSCAR') + for ii in range(len(all_slabs)): + output_task = os.path.join(path_to_work, 'task.%06d' % ii) + os.makedirs(output_task, exist_ok=True) + os.chdir(output_task) + for jj in ['INCAR', 'POTCAR', POSCAR, 'conf.lmp', 'in.lammps']: + if os.path.exists(jj): + os.remove(jj) + task_list.append(output_task) + #print("# %03d generate " % ii, output_task) + print("# %03d generate " % ii, output_task, " \t %d atoms" % self.atom_num) + # make confs + all_slabs[ii].to('POSCAR', 'POSCAR.tmp') + vasp.regulate_poscar('POSCAR.tmp', 'POSCAR') + vasp.sort_poscar('POSCAR', 'POSCAR', ptypes) + if self.inter_param['type'] == 'abacus': + abacus.poscar2stru("POSCAR",self.inter_param,"STRU") + os.remove('POSCAR') + # vasp.perturb_xz('POSCAR', 'POSCAR', self.pert_xz) + # record miller + dumpfn(self.miller_index, 'miller.json') + os.chdir(cwd) + + return task_list + + @staticmethod + def centralize_slab(slab) -> None: + z_pos_list = list(set([site.position[2] for site in slab])) + z_pos_list.sort() + central_atoms = (z_pos_list[-1] - z_pos_list[0])/2 + central_cell = slab.cell[2][2]/2 + disp_length = central_cell - central_atoms + for site in slab: + site.position[2] += disp_length + + def return_direction(self): + miller_str = '' + direct_str = '' + for ii in range(len(self.miller_index)): + miller_str += str(self.miller_index[ii]) + for ii in range(len(self.displace_direction)): + direct_str += str(self.displace_direction[ii]) + search_key = miller_str + '/' + direct_str + # define specific cell vectors + dict_directions = { + '100/010': [(0,1,0), (0,0,1), (1,0,0)], + '110/111': [(-1,1,1), (1,-1,1), (1,1,0)], + '111/110': [(-1,1,0), (-1,-1,2), (1,1,1)], + '111/112': [(1,1,-2), (-1,1,0), (1,1,1)], + '112/111': [(-1,-1,1), (1,-1,0), (1,1,2)], + '123/111': [(-1,-1,1), (2,-1,0), (1,2,3)] + } + try: + directions = dict_directions[search_key] + except KeyError: + raise RuntimeError(f'Unsupported input combination of miller index and displacement direction: ' + f'{miller_str}:{direct_str}') + return directions + + def __gen_slab_ase(self, + symbol, lat_param): + if not self.lattice_type: + raise RuntimeError('Error! Please provide the input lattice type!') + elif self.lattice_type == 'bcc': + slab_ase = bcc(symbol=symbol, size=self.supercell_size, latticeconstant=lat_param[0], + directions=self.return_direction()) + elif self.lattice_type == 'fcc': + slab_ase = fcc(symbol=symbol, size=self.supercell_size, latticeconstant=lat_param[0], + directions=self.return_direction()) + elif self.lattice_type == 'hcp': + pass + else: + raise RuntimeError(f'unsupported lattice type: {self.lattice_type}') + self.centralize_slab(slab_ase) + if self.min_vacuum_size > 0: + slab_ase.center(vacuum=self.min_vacuum_size/2, axis=2) + slab_pymatgen = AseAtomsAdaptor.get_structure(slab_ase) + return slab_pymatgen + + # leave this function to later use + #def __gen_slab_pmg(self, + # pmg_struc): + # slabGen = SlabGenerator(pmg_struc, miller_index=self.miller_index, + # min_slab_size=self.supercell_size[2], + # min_vacuum_size=self.min_vacuum_size, + # center_slab=True, in_unit_planes=True, lll_reduce=False, + # primitive=True, max_normal_search=5) + # slab_pmg = slabGen.get_slab() + # slab_pmg.make_supercell(scaling_matrix=[self.supercell_size[0],self.supercell_size[1],1]) + # return slab_pmg + + def __displace_slab(self, + slab, disp_vector): + # return a list of displaced slab objects + all_slabs = [slab.copy()] + for ii in list(range(self.n_steps)): + frac_disp = 1 / self.n_steps + unit_vector = frac_disp * np.array(disp_vector) + # return list of atoms number to be displaced which above 0.5 z + disp_atoms_list = np.where(slab.frac_coords[:,2]>0.5)[0] + slab.translate_sites(indices=disp_atoms_list, vector=unit_vector, + frac_coords=True, to_unit_cell=True) + all_slabs.append(slab.copy()) + return all_slabs + + def __poscar_fix(self, poscar) -> None: + # add position fix condition of x and y in POSCAR + insert_pos = -self.atom_num + fix_dict = { + 'true': 'F', + 'false': 'T' + } + add_fix_str = ' ' + fix_dict[self.add_fix[0]] + \ + ' ' + fix_dict[self.add_fix[1]] + \ + ' ' + fix_dict[self.add_fix[2]] + '\n' + with open(poscar, 'r') as fin1: + contents = fin1.readlines() + contents.insert(insert_pos-1, 'Selective dynamics\n') + for ii in range(insert_pos, 0, 1): + contents[ii] = contents[ii].replace('\n', '') + contents[ii] += add_fix_str + with open(poscar, 'w') as fin2: + for ii in range(len(contents)): + fin2.write(contents[ii]) + + def __stru_fix(self,stru) -> None: + fix_dict = { + 'true': True, + 'false': False + } + fix_xyz = [fix_dict[i] for i in self.addfix] + abacus.stru_fix_atom(stru,fix_atom=fix_xyz) + + def __inLammpes_fix(self, inLammps) -> None: + # add position fix condition of x and y of in.lammps + fix_dict = { + 'true': '0', + 'false': 'NULL' + } + add_fix_str = 'fix 1 all setforce' + \ + ' ' + fix_dict[self.add_fix[0]] + \ + ' ' + fix_dict[self.add_fix[1]] + \ + ' ' + fix_dict[self.add_fix[2]] + '\n' + with open(inLammps, 'r') as fin1: + contents = fin1.readlines() + for ii in range(len(contents)): + upper = re.search("variable N equal count\(all\)", contents[ii]) + lower = re.search("min_style cg", contents[ii]) + if lower: + lower_id = ii + #print(lower_id) + elif upper: + upper_id = ii + #print(upper_id) + del contents[lower_id+1:upper_id-1] + contents.insert(lower_id+1, add_fix_str) + with open(inLammps, 'w') as fin2: + for ii in range(len(contents)): + fin2.write(contents[ii]) + + def post_process(self, + task_list): + if self.add_fix: + count = 0 + for ii in task_list: + count += 1 + inter = os.path.join(ii, 'inter.json') + poscar = os.path.join(ii, 'POSCAR') + calc_type = loadfn(inter)['type'] + if calc_type == 'vasp': + self.__poscar_fix(poscar) + elif calc_type == 'abacus': + self.__stru_fix(os.path.join(ii, 'STRU')) + else: + inLammps = os.path.join(ii, 'in.lammps') + if count == 1: + self.__inLammpes_fix(inLammps) + + + def task_type(self): + return self.parameter['type'] + + def task_param(self): + return self.parameter + + def _compute_lower(self, + output_file, + all_tasks, + all_res): + output_file = os.path.abspath(output_file) + res_data = {} + ptr_data = os.path.dirname(output_file) + '\n' + + if not self.reprod: + ptr_data += str(tuple(self.miller_index)) + ' plane along ' + str(self.displace_direction) + ptr_data += "No_task: \tDisplacement \tStacking_Fault_E(J/m^2) EpA(eV) slab_equi_EpA(eV)\n" + all_tasks.sort() + task_result_slab_equi = loadfn(os.path.join(all_tasks[0], 'result_task.json')) + for ii in all_tasks: + task_result = loadfn(os.path.join(ii, 'result_task.json')) + natoms = np.sum(task_result['atom_numbs']) + epa = task_result['energies'][-1] / natoms + equi_epa_slab = task_result_slab_equi['energies'][-1] / natoms + AA = np.linalg.norm(np.cross(task_result['cells'][0][0], task_result['cells'][0][1])) + + equi_path = os.path.abspath(os.path.join(os.path.dirname(output_file), '../relaxation/relax_task')) + equi_result = loadfn(os.path.join(equi_path, 'result.json')) + equi_epa = equi_result['energies'][-1] / np.sum(equi_result['atom_numbs']) + structure_dir = os.path.basename(ii) + + Cf = 1.60217657e-16 / 1e-20 * 0.001 + sfe = (task_result['energies'][-1] - task_result_slab_equi['energies'][-1]) / AA * Cf + + miller_index = loadfn(os.path.join(ii, 'miller.json')) + ptr_data += "%-25s %7.2f %7.3f %8.3f %8.3f\n" % ( + str(miller_index) + '-' + structure_dir + ':', int(ii[-4:])/self.n_steps, sfe, epa, equi_epa_slab) + res_data[int(ii[-4:])/self.n_steps] = [sfe, epa, equi_epa] + + + else: + if 'init_data_path' not in self.parameter: + raise RuntimeError("please provide the initial data path to reproduce") + init_data_path = os.path.abspath(self.parameter['init_data_path']) + res_data, ptr_data = post_repro(init_data_path, self.parameter['init_from_suffix'], + all_tasks, ptr_data, self.parameter.get('reprod_last_frame', True)) + + with open(output_file, 'w') as fp: + json.dump(res_data, fp, indent=4) + + return res_data, ptr_data diff --git a/dpgen/auto_test/Interstitial.py b/dpgen/auto_test/Interstitial.py index 16238874e..70560418c 100644 --- a/dpgen/auto_test/Interstitial.py +++ b/dpgen/auto_test/Interstitial.py @@ -2,6 +2,7 @@ import json import os import re +import numpy as np from monty.serialization import loadfn, dumpfn from pymatgen.analysis.defects.generators import InterstitialGenerator @@ -13,10 +14,12 @@ from dpgen.auto_test.reproduce import make_repro from dpgen.auto_test.reproduce import post_repro +import dpgen.auto_test.lib.abacus as abacus +import dpgen.generator.lib.abacus_scf as abacus_scf class Interstitial(Property): def __init__(self, - parameter): + parameter,inter_param=None): parameter['reproduce'] = parameter.get('reproduce', False) self.reprod = parameter['reproduce'] if not self.reprod: @@ -59,6 +62,7 @@ def __init__(self, parameter['init_from_suffix'] = parameter.get('init_from_suffix', '00') self.init_from_suffix = parameter['init_from_suffix'] self.parameter = parameter + self.inter_param = inter_param if inter_param != None else {'type': 'vasp'} def make_confs(self, path_to_work, @@ -85,7 +89,7 @@ def make_confs(self, if 'init_data_path' not in self.parameter: raise RuntimeError("please provide the initial data path to reproduce") init_data_path = os.path.abspath(self.parameter['init_data_path']) - task_list = make_repro(init_data_path, self.init_from_suffix, + task_list = make_repro(self.inter_param,init_data_path, self.init_from_suffix, path_to_work, self.parameter.get('reprod_last_frame', False)) os.chdir(cwd) @@ -121,11 +125,22 @@ def make_confs(self, os.chdir(cwd) else: - equi_contcar = os.path.join(path_to_equi, 'CONTCAR') + if self.inter_param['type'] == 'abacus': + CONTCAR = abacus.final_stru(path_to_equi) + POSCAR = 'STRU' + else: + CONTCAR = 'CONTCAR' + POSCAR = 'POSCAR' + + equi_contcar = os.path.join(path_to_equi, CONTCAR) if not os.path.exists(equi_contcar): raise RuntimeError("please do relaxation first") - ss = Structure.from_file(equi_contcar) + if self.inter_param['type'] == 'abacus': + ss = abacus.stru2Structure(equi_contcar) + else: + ss = Structure.from_file(equi_contcar) + # gen defects dss = [] insert_element_task = os.path.join(path_to_work, 'element.out') @@ -133,9 +148,10 @@ def make_confs(self, os.remove(insert_element_task) for ii in self.insert_ele: - vds = InterstitialGenerator(ss, ii) + pre_vds = InterstitialGenerator() + vds = pre_vds.generate(ss, {ii: [[0.1,0.1,0.1]]}) for jj in vds: - temp = jj.generate_defect_structure(self.supercell) + temp = jj.get_supercell_structure(sc_mat=np.diag(self.supercell, k=0)) smallest_distance = list(set(temp.distance_matrix.ravel()))[1] if 'conf_filters' in self.parameter and 'min_dist' in self.parameter['conf_filters']: min_dist = self.parameter['conf_filters']['min_dist'] @@ -152,18 +168,18 @@ def make_confs(self, print( 'gen interstitial with supercell ' + str(self.supercell) + ' with element ' + str(self.insert_ele)) os.chdir(path_to_work) - if os.path.isfile('POSCAR'): - os.remove('POSCAR') - if os.path.islink('POSCAR'): - os.remove('POSCAR') - os.symlink(os.path.relpath(equi_contcar), 'POSCAR') + if os.path.isfile(POSCAR): + os.remove(POSCAR) + if os.path.islink(POSCAR): + os.remove(POSCAR) + os.symlink(os.path.relpath(equi_contcar), POSCAR) # task_poscar = os.path.join(output, 'POSCAR') for ii in range(len(dss)): output_task = os.path.join(path_to_work, 'task.%06d' % ii) os.makedirs(output_task, exist_ok=True) os.chdir(output_task) - for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps']: + for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps','STRU']: if os.path.exists(jj): os.remove(jj) task_list.append(output_task) @@ -174,6 +190,9 @@ def make_confs(self, if 'bcc_self' in self.parameter and self.parameter['bcc_self']: + super_size = self.supercell[0] * self.supercell[1] * self.supercell[2] + num_atom = super_size * 2 + chl = -num_atom - 2 os.chdir(path_to_work) with open('POSCAR', 'r') as fin: fin.readline() @@ -196,7 +215,7 @@ def make_confs(self, with open(insert_element_task, 'a+') as fout: print(self.insert_ele[0], file=fout) dumpfn(self.supercell, 'supercell.json') - pos_line[-2] = '%.6f' % float(latt_param/4/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' 0.000000 ' + self.insert_ele[0] + pos_line[chl] = '%.6f' % float(latt_param/4/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' 0.000000 ' + self.insert_ele[0] with open('POSCAR', 'w+') as fout: for ii in pos_line: print(ii, file=fout) @@ -210,7 +229,7 @@ def make_confs(self, with open(insert_element_task, 'a+') as fout: print(self.insert_ele[0], file=fout) dumpfn(self.supercell, 'supercell.json') - pos_line[-2] = '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' 0.000000 ' + self.insert_ele[0] + pos_line[chl] = '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' 0.000000 ' + self.insert_ele[0] with open('POSCAR', 'w+') as fout: for ii in pos_line: print(ii, file=fout) @@ -224,7 +243,7 @@ def make_confs(self, with open(insert_element_task, 'a+') as fout: print(self.insert_ele[0], file=fout) dumpfn(self.supercell, 'supercell.json') - pos_line[-2] = '%.6f' % float(latt_param/4/super_latt_param) + ' ' + '%.6f' % float(latt_param/4/super_latt_param) + ' ' + '%.6f' % float(latt_param/4/super_latt_param) + ' ' + self.insert_ele[0] + pos_line[chl] = '%.6f' % float(latt_param/4/super_latt_param) + ' ' + '%.6f' % float(latt_param/4/super_latt_param) + ' ' + '%.6f' % float(latt_param/4/super_latt_param) + ' ' + self.insert_ele[0] with open('POSCAR', 'w+') as fout: for ii in pos_line: print(ii, file=fout) @@ -244,7 +263,7 @@ def make_confs(self, with open(insert_element_task, 'a+') as fout: print(self.insert_ele[0], file=fout) dumpfn(self.supercell, 'supercell.json') - pos_line[-2] = '%.6f' % float(latt_param/3/super_latt_param) + ' ' + '%.6f' % float(latt_param/3/super_latt_param) + ' ' + '%.6f' % float(latt_param/3/super_latt_param) + ' ' + self.insert_ele[0] + pos_line[chl] = '%.6f' % float(latt_param/3/super_latt_param) + ' ' + '%.6f' % float(latt_param/3/super_latt_param) + ' ' + '%.6f' % float(latt_param/3/super_latt_param) + ' ' + self.insert_ele[0] pos_line[replace_label] = '%.6f' % float(latt_param/3*2/super_latt_param) + ' ' + '%.6f' % float(latt_param/3*2/super_latt_param) + ' ' + '%.6f' % float(latt_param/3*2/super_latt_param) + ' ' + self.insert_ele[0] with open('POSCAR', 'w+') as fout: @@ -260,7 +279,7 @@ def make_confs(self, with open(insert_element_task, 'a+') as fout: print(self.insert_ele[0], file=fout) dumpfn(self.supercell, 'supercell.json') - pos_line[-2] = '%.6f' % float((latt_param+2.1/2**0.5)/2/super_latt_param) + ' ' + '%.6f' % float((latt_param-2.1/2**0.5)/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' ' + self.insert_ele[0] + pos_line[chl] = '%.6f' % float((latt_param+2.1/2**0.5)/2/super_latt_param) + ' ' + '%.6f' % float((latt_param-2.1/2**0.5)/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' ' + self.insert_ele[0] pos_line[replace_label] = '%.6f' % float((latt_param-2.1/2**0.5)/2/super_latt_param) + ' ' + '%.6f' % float((latt_param+2.1/2**0.5)/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' ' + self.insert_ele[0] with open('POSCAR', 'w+') as fout: @@ -276,7 +295,7 @@ def make_confs(self, with open(insert_element_task, 'a+') as fout: print(self.insert_ele[0], file=fout) dumpfn(self.supercell, 'supercell.json') - pos_line[-2] = '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float((latt_param-2.1)/2/super_latt_param) + ' ' + self.insert_ele[0] + pos_line[chl] = '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float((latt_param-2.1)/2/super_latt_param) + ' ' + self.insert_ele[0] pos_line[replace_label] = '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float(latt_param/2/super_latt_param) + ' ' + '%.6f' % float((latt_param+2.1)/2/super_latt_param) + ' ' + self.insert_ele[0] with open('POSCAR', 'w+') as fout: @@ -285,6 +304,17 @@ def make_confs(self, print('gen bcc <100> dumbbell') os.chdir(cwd) + total_task = len(dss)+6 + else: + total_task = len(dss) + + if self.inter_param['type'] == 'abacus': + for ii in range(total_task): + output_task = os.path.join(path_to_work, 'task.%06d' % ii) + os.chdir(output_task) + abacus.poscar2stru("POSCAR",self.inter_param,"STRU") + os.remove('POSCAR') + os.chdir(cwd) return task_list diff --git a/dpgen/auto_test/Lammps.py b/dpgen/auto_test/Lammps.py index adc34eb93..d77b32716 100644 --- a/dpgen/auto_test/Lammps.py +++ b/dpgen/auto_test/Lammps.py @@ -120,8 +120,8 @@ def make_input_file(self, # dumpfn(task_param, os.path.join(output_dir, 'task.json'), indent=4) - etol = 1e-12 - ftol = 1e-6 + etol = 0 + ftol = 1e-10 maxiter = 5000 maxeval = 500000 B0 = 70 diff --git a/dpgen/auto_test/Surface.py b/dpgen/auto_test/Surface.py index aa6db13d4..5078f61ad 100644 --- a/dpgen/auto_test/Surface.py +++ b/dpgen/auto_test/Surface.py @@ -3,6 +3,7 @@ import os import re +import dpdata import numpy as np from monty.serialization import loadfn, dumpfn from pymatgen.core.structure import Structure @@ -15,10 +16,12 @@ from dpgen.auto_test.reproduce import make_repro from dpgen.auto_test.reproduce import post_repro +import dpgen.auto_test.lib.abacus as abacus +import dpgen.generator.lib.abacus_scf as abacus_scf class Surface(Property): def __init__(self, - parameter): + parameter,inter_param=None): parameter['reproduce'] = parameter.get('reproduce', False) self.reprod = parameter['reproduce'] if not self.reprod: @@ -64,6 +67,7 @@ def __init__(self, parameter['init_from_suffix'] = parameter.get('init_from_suffix', '00') self.init_from_suffix = parameter['init_from_suffix'] self.parameter = parameter + self.inter_param = inter_param if inter_param != None else {'type': 'vasp'} def make_confs(self, path_to_work, @@ -94,7 +98,7 @@ def make_confs(self, if 'init_data_path' not in self.parameter: raise RuntimeError("please provide the initial data path to reproduce") init_data_path = os.path.abspath(self.parameter['init_data_path']) - task_list = make_repro(init_data_path, self.init_from_suffix, + task_list = make_repro(self.inter_param,init_data_path, self.init_from_suffix, path_to_work, self.parameter.get('reprod_last_frame', True)) os.chdir(cwd) @@ -123,27 +127,43 @@ def make_confs(self, os.chdir(cwd) else: - equi_contcar = os.path.join(path_to_equi, 'CONTCAR') + if self.inter_param['type'] == 'abacus': + CONTCAR = abacus.final_stru(path_to_equi) + POSCAR = 'STRU' + else: + CONTCAR = 'CONTCAR' + POSCAR = 'POSCAR' + + equi_contcar = os.path.join(path_to_equi, CONTCAR) if not os.path.exists(equi_contcar): raise RuntimeError("please do relaxation first") - ptypes = vasp.get_poscar_types(equi_contcar) - # gen structure - ss = Structure.from_file(equi_contcar) + + if self.inter_param['type'] == 'abacus': + stru = dpdata.System(equi_contcar, fmt="stru") + stru.to('contcar','CONTCAR.tmp') + ptypes = vasp.get_poscar_types('CONTCAR.tmp') + ss = Structure.from_file('CONTCAR.tmp') + os.remove('CONTCAR.tmp') + else: + ptypes = vasp.get_poscar_types(equi_contcar) + # gen structure + ss = Structure.from_file(equi_contcar) + # gen slabs all_slabs = generate_all_slabs(ss, self.miller, self.min_slab_size, self.min_vacuum_size) os.chdir(path_to_work) - if os.path.isfile('POSCAR'): - os.remove('POSCAR') - if os.path.islink('POSCAR'): - os.remove('POSCAR') - os.symlink(os.path.relpath(equi_contcar), 'POSCAR') + if os.path.isfile(POSCAR): + os.remove(POSCAR) + if os.path.islink(POSCAR): + os.remove(POSCAR) + os.symlink(os.path.relpath(equi_contcar), POSCAR) # task_poscar = os.path.join(output, 'POSCAR') for ii in range(len(all_slabs)): output_task = os.path.join(path_to_work, 'task.%06d' % ii) os.makedirs(output_task, exist_ok=True) os.chdir(output_task) - for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps']: + for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps','STRU']: if os.path.exists(jj): os.remove(jj) task_list.append(output_task) @@ -153,6 +173,9 @@ def make_confs(self, vasp.regulate_poscar('POSCAR.tmp', 'POSCAR') vasp.sort_poscar('POSCAR', 'POSCAR', ptypes) vasp.perturb_xz('POSCAR', 'POSCAR', self.pert_xz) + if self.inter_param['type'] == 'abacus': + abacus.poscar2stru("POSCAR",self.inter_param,"STRU") + os.remove('POSCAR') # record miller dumpfn(all_slabs[ii].miller_index, 'miller.json') os.chdir(cwd) diff --git a/dpgen/auto_test/Vacancy.py b/dpgen/auto_test/Vacancy.py index c0e8c3893..ddce3117b 100644 --- a/dpgen/auto_test/Vacancy.py +++ b/dpgen/auto_test/Vacancy.py @@ -2,6 +2,7 @@ import json import os import re +import numpy as np from monty.serialization import loadfn, dumpfn from pymatgen.analysis.defects.generators import VacancyGenerator @@ -13,10 +14,12 @@ from dpgen.auto_test.reproduce import make_repro from dpgen.auto_test.reproduce import post_repro +import dpgen.auto_test.lib.abacus as abacus +import dpgen.generator.lib.abacus_scf as abacus_scf class Vacancy(Property): def __init__(self, - parameter): + parameter,inter_param=None): parameter['reproduce'] = parameter.get('reproduce', False) self.reprod = parameter['reproduce'] if not self.reprod: @@ -58,6 +61,7 @@ def __init__(self, parameter['init_from_suffix'] = parameter.get('init_from_suffix', '00') self.init_from_suffix = parameter['init_from_suffix'] self.parameter = parameter + self.inter_param = inter_param if inter_param != None else {'type': 'vasp'} def make_confs(self, path_to_work, @@ -88,7 +92,7 @@ def make_confs(self, if 'init_data_path' not in self.parameter: raise RuntimeError("please provide the initial data path to reproduce") init_data_path = os.path.abspath(self.parameter['init_data_path']) - task_list = make_repro(init_data_path, self.init_from_suffix, + task_list = make_repro(self.inter_param,init_data_path, self.init_from_suffix, path_to_work, self.parameter.get('reprod_last_frame', False)) os.chdir(cwd) @@ -115,34 +119,49 @@ def make_confs(self, os.symlink(os.path.relpath(os.path.join(init_from_task, 'supercell.json')), 'supercell.json') os.chdir(cwd) else: - equi_contcar = os.path.join(path_to_equi, 'CONTCAR') + if self.inter_param['type'] == 'abacus': + CONTCAR = abacus.final_stru(path_to_equi) + POSCAR = 'STRU' + else: + CONTCAR = 'CONTCAR' + POSCAR = 'POSCAR' + + equi_contcar = os.path.join(path_to_equi, CONTCAR) if not os.path.exists(equi_contcar): raise RuntimeError("please do relaxation first") - ss = Structure.from_file(equi_contcar) - vds = VacancyGenerator(ss) + if self.inter_param['type'] == 'abacus': + ss = abacus.stru2Structure(equi_contcar) + else: + ss = Structure.from_file(equi_contcar) + + pre_vds = VacancyGenerator() + vds = pre_vds.generate(ss) dss = [] for jj in vds: - dss.append(jj.generate_defect_structure(self.supercell)) + dss.append(jj.get_supercell_structure(sc_mat=np.diag(self.supercell, k=0))) print('gen vacancy with supercell ' + str(self.supercell)) os.chdir(path_to_work) - if os.path.isfile('POSCAR'): - os.remove('POSCAR') - if os.path.islink('POSCAR'): - os.remove('POSCAR') - os.symlink(os.path.relpath(equi_contcar), 'POSCAR') + if os.path.isfile(POSCAR): + os.remove(POSCAR) + if os.path.islink(POSCAR): + os.remove(POSCAR) + os.symlink(os.path.relpath(equi_contcar), POSCAR) # task_poscar = os.path.join(output, 'POSCAR') for ii in range(len(dss)): output_task = os.path.join(path_to_work, 'task.%06d' % ii) os.makedirs(output_task, exist_ok=True) os.chdir(output_task) - for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps']: + for jj in ['INCAR', 'POTCAR', 'POSCAR', 'conf.lmp', 'in.lammps','STRU']: if os.path.exists(jj): os.remove(jj) task_list.append(output_task) dss[ii].to('POSCAR', 'POSCAR') + if self.inter_param['type'] == 'abacus': + abacus.poscar2stru("POSCAR",self.inter_param,"STRU") + os.remove('POSCAR') # np.savetxt('supercell.out', self.supercell, fmt='%d') dumpfn(self.supercell, 'supercell.json') os.chdir(cwd) diff --git a/dpgen/auto_test/calculator.py b/dpgen/auto_test/calculator.py index f2ffff20c..b936351ec 100644 --- a/dpgen/auto_test/calculator.py +++ b/dpgen/auto_test/calculator.py @@ -1,4 +1,5 @@ from dpgen.auto_test.VASP import VASP +from dpgen.auto_test.ABACUS import ABACUS from dpgen.auto_test.Lammps import Lammps @@ -10,6 +11,8 @@ def make_calculator(inter_parameter, inter_type = inter_parameter['type'] if inter_type == 'vasp': return VASP(inter_parameter, path_to_poscar) + elif inter_type == 'abacus': + return ABACUS(inter_parameter, path_to_poscar) elif inter_type in ['deepmd', 'meam', 'eam_fs', 'eam_alloy']: return Lammps(inter_parameter, path_to_poscar) # if inter_type == 'siesta': diff --git a/dpgen/auto_test/common_equi.py b/dpgen/auto_test/common_equi.py index 855c1e2f3..f456be083 100644 --- a/dpgen/auto_test/common_equi.py +++ b/dpgen/auto_test/common_equi.py @@ -1,11 +1,13 @@ import glob import os +import shutil import warnings from monty.serialization import dumpfn from multiprocessing import Pool import dpgen.auto_test.lib.crys as crys import dpgen.auto_test.lib.util as util +import dpgen.auto_test.lib.abacus as abacus from dpgen import dlog from dpgen.auto_test.calculator import make_calculator from dpgen.auto_test.mpdb import get_structure @@ -68,6 +70,10 @@ def make_equi(confs, if not os.path.exists('POSCAR'): crys.sc(ele_list[element_label]).to('POSCAR', 'POSCAR') + if inter_param['type'] == "abacus" and not os.path.exists('STRU'): + abacus.poscar2stru("POSCAR",inter_param,"STRU") + os.remove('POSCAR') + os.chdir(cwd) task_dirs = [] # make task directories like mp-xxx/relaxation/relax_task @@ -79,8 +85,17 @@ def make_equi(confs, if 'mp-' in crys_type and not os.path.exists(os.path.join(ii, 'POSCAR')): get_structure(crys_type).to('POSCAR', os.path.join(ii, 'POSCAR')) + if inter_param['type'] == "abacus" and not os.path.exists('STRU'): + abacus.poscar2stru(os.path.join(ii, 'POSCAR'),inter_param,os.path.join(ii, 'STRU')) + os.remove(os.path.join(ii, 'POSCAR')) poscar = os.path.abspath(os.path.join(ii, 'POSCAR')) + POSCAR = 'POSCAR' + if inter_param['type'] == "abacus": + shutil.copyfile(os.path.join(ii, 'STRU'),os.path.join(ii, 'STRU.bk')) + abacus.modify_stru_path(os.path.join(ii, 'STRU'),'pp_orb/') + poscar = os.path.abspath(os.path.join(ii, 'STRU')) + POSCAR = 'STRU' if not os.path.exists(poscar): raise FileNotFoundError('no configuration for autotest') if os.path.exists(os.path.join(ii, 'relaxation', 'jr.json')): @@ -92,9 +107,9 @@ def make_equi(confs, os.chdir(relax_dirs) # copy POSCARs to mp-xxx/relaxation/relax_task # ... - if os.path.isfile('POSCAR'): - os.remove('POSCAR') - os.symlink(os.path.relpath(poscar), 'POSCAR') + if os.path.isfile(POSCAR): + os.remove(POSCAR) + os.symlink(os.path.relpath(poscar), POSCAR) os.chdir(cwd) task_dirs.sort() # generate task files @@ -103,12 +118,13 @@ def make_equi(confs, relax_param['cal_setting'] = {"relax_pos": True, "relax_shape": True, "relax_vol": True} - elif "relax_pos" not in relax_param['cal_setting']: - relax_param['cal_setting']['relax_pos'] = True - elif "relax_shape" not in relax_param['cal_setting']: - relax_param['cal_setting']['relax_shape'] = True - elif "relax_vol" not in relax_param['cal_setting']: - relax_param['cal_setting']['relax_vol'] = True + else: + if "relax_pos" not in relax_param['cal_setting']: + relax_param['cal_setting']['relax_pos'] = True + if "relax_shape" not in relax_param['cal_setting']: + relax_param['cal_setting']['relax_shape'] = True + if "relax_vol" not in relax_param['cal_setting']: + relax_param['cal_setting']['relax_vol'] = True for ii in task_dirs: poscar = os.path.join(ii, 'POSCAR') @@ -142,7 +158,7 @@ def run_equi(confs, run_tasks = all_task inter_type = inter_param['type'] # vasp - if inter_type == "vasp": + if inter_type in ["vasp","abacus"]: mdata = convert_mdata(mdata, ["fp"]) elif inter_type in lammps_task_type: mdata = convert_mdata(mdata, ["model_devi"]) diff --git a/dpgen/auto_test/common_prop.py b/dpgen/auto_test/common_prop.py index 6bc7d9241..e0a3645e6 100644 --- a/dpgen/auto_test/common_prop.py +++ b/dpgen/auto_test/common_prop.py @@ -11,6 +11,7 @@ from dpgen.auto_test.Interstitial import Interstitial from dpgen.auto_test.Surface import Surface from dpgen.auto_test.Vacancy import Vacancy +from dpgen.auto_test.Gamma import Gamma from dpgen.auto_test.calculator import make_calculator from dpgen.dispatcher.Dispatcher import make_dispatcher from dpgen.dispatcher.Dispatcher import make_submission @@ -19,21 +20,23 @@ lammps_task_type = ['deepmd', 'meam', 'eam_fs', 'eam_alloy'] -def make_property_instance(paramters): +def make_property_instance(parameters,inter_param): """ Make an instance of Property """ - prop_type = paramters['type'] + prop_type = parameters['type'] if prop_type == 'eos': - return EOS(paramters) + return EOS(parameters,inter_param) elif prop_type == 'elastic': - return Elastic(paramters) + return Elastic(parameters,inter_param) elif prop_type == 'vacancy': - return Vacancy(paramters) + return Vacancy(parameters,inter_param) elif prop_type == 'interstitial': - return Interstitial(paramters) + return Interstitial(parameters,inter_param) elif prop_type == 'surface': - return Surface(paramters) + return Surface(parameters,inter_param) + elif prop_type == 'gamma': + return Gamma(parameters,inter_param) else: raise RuntimeError(f'unknown property type {prop_type}') @@ -76,13 +79,13 @@ def make_property(confs, create_path(path_to_work) - prop = make_property_instance(jj) - task_list = prop.make_confs(path_to_work, path_to_equi, do_refine) - inter_param_prop = inter_param if 'cal_setting' in jj and 'overwrite_interaction' in jj['cal_setting']: inter_param_prop = jj['cal_setting']['overwrite_interaction'] + prop = make_property_instance(jj,inter_param_prop) + task_list = prop.make_confs(path_to_work, path_to_equi, do_refine) + for kk in task_list: poscar = os.path.join(kk, 'POSCAR') inter = make_calculator(inter_param_prop, poscar) @@ -147,7 +150,7 @@ def run_property(confs, # ... inter_type = inter_param_prop['type'] # vasp - if inter_type == "vasp": + if inter_type in ["vasp","abacus"]: mdata = convert_mdata(mdata, ["fp"]) elif inter_type in lammps_task_type: mdata = convert_mdata(mdata, ["model_devi"]) @@ -219,7 +222,7 @@ def worker(work_path, submission.run_submission() def post_property(confs, - # inter_param, + inter_param, property_list): # find all POSCARs and their name like mp-xxx # ... @@ -242,8 +245,13 @@ def post_property(confs, suffix = 'reprod' else: suffix = '00' + + inter_param_prop = inter_param + if 'cal_setting' in jj and 'overwrite_interaction' in jj['cal_setting']: + inter_param_prop = jj['cal_setting']['overwrite_interaction'] + property_type = jj['type'] path_to_work = os.path.join(ii, property_type + '_' + suffix) - prop = make_property_instance(jj) + prop = make_property_instance(jj,inter_param_prop) prop.compute(os.path.join(path_to_work, 'result.json'), os.path.join(path_to_work, 'result.out'), path_to_work) diff --git a/dpgen/auto_test/lib/RemoteJob.py b/dpgen/auto_test/lib/RemoteJob.py index d976b4253..e66df1351 100644 --- a/dpgen/auto_test/lib/RemoteJob.py +++ b/dpgen/auto_test/lib/RemoteJob.py @@ -191,7 +191,26 @@ def _get_files(self, cwd = os.getcwd() os.chdir(self.local_root) with tarfile.open(of, "r:gz") as tar: - tar.extractall() + def is_within_directory(directory, target): + + abs_directory = os.path.abspath(directory) + abs_target = os.path.abspath(target) + + prefix = os.path.commonprefix([abs_directory, abs_target]) + + return prefix == abs_directory + + def safe_extract(tar, path=".", members=None, *, numeric_owner=False): + + for member in tar.getmembers(): + member_path = os.path.join(path, member.name) + if not is_within_directory(path, member_path): + raise Exception("Attempted Path Traversal in Tar File") + + tar.extractall(path, members, numeric_owner=numeric_owner) + + + safe_extract(tar) os.chdir(cwd) # cleanup os.remove(to_f) diff --git a/dpgen/auto_test/lib/abacus.py b/dpgen/auto_test/lib/abacus.py new file mode 100644 index 000000000..0428066f1 --- /dev/null +++ b/dpgen/auto_test/lib/abacus.py @@ -0,0 +1,236 @@ +#!/usr/bin/python3 +import os,sys +from unicodedata import numeric +import dpdata +import dpgen.generator.lib.abacus_scf as abacus_scf +import numpy as np +from pymatgen.core.structure import Structure + +A2BOHR = 1.8897261254578281 +MASS_DICT = {"H":1.0079,"He":4.0026,"Li":6.941,"Be":9.0122,"B":10.811,"C":12.0107,"N":14.0067,\ + "O":15.9994,"F":18.9984,"Ne":20.1797,"Na":22.9897,"Mg":24.305,"Al":26.9815,"Si":28.0855,\ + "P":30.9738,"S":32.065,"Cl":35.453,"K":39.0983,"Ar":39.948,"Ca":40.078,"Sc":44.9559,\ + "Ti":47.867,"V":50.9415,"Cr":51.9961,"Mn":54.938,"Fe":55.845,"Ni":58.6934,"Co":58.9332,\ + "Cu":63.546,"Zn":65.39,"Ga":69.723,"Ge":72.64,"As":74.9216,"Se":78.96,"Br":79.904,"Kr":83.8,\ + "Rb":85.4678,"Sr":87.62,"Y":88.9059,"Zr":91.224,"Nb":92.9064,"Mo":95.94,"Tc":98,"Ru":101.07,\ + "Rh":102.9055,"Pd":106.42,"Ag":107.8682,"Cd":112.411,"In":114.818,"Sn":118.71,"Sb":121.76,"I":126.9045,\ + "Te":127.6,"Xe":131.293,"Cs":132.9055,"Ba":137.327,"La":138.9055,"Ce":140.116,"Pr":140.9077,"Nd":144.24,\ + "Pm":145,"Sm":150.36,"Eu":151.964,"Gd":157.25,"Tb":158.9253,"Dy":162.5,"Ho":164.9303,"Er":167.259,\ + "Tm":168.9342,"Yb":173.04,"Lu":174.967,"Hf":178.49,"Ta":180.9479,"W":183.84,"Re":186.207,"Os":190.23,\ + "Ir":192.217,"Pt":195.078,"Au":196.9665,"Hg":200.59,"Tl":204.3833,"Pb":207.2,"Bi":208.9804,"Po":209,\ + "At":210,"Rn":222,"Fr":223,"Ra":226,"Ac":227,"Pa":231.0359,"Th":232.0381,"Np":237,"U":238.0289,"Am":243,\ + "Pu":244,"Cm":247,"Bk":247,"Cf":251,"Es":252,"Fm":257,"Md":258,"No":259,"Rf":261,"Lr":262,"Db":262,"Bh":264,\ + "Sg":266,"Mt":268,"Rg":272,"Hs":277,"H":1.0079,"He":4.0026,"Li":6.941,"Be":9.0122,"B":10.811,"C":12.0107,\ + "N":14.0067,"O":15.9994,"F":18.9984,"Ne":20.1797,"Na":22.9897,"Mg":24.305,"Al":26.9815,"Si":28.0855,"P":30.9738,\ + "S":32.065,"Cl":35.453,"K":39.0983,"Ar":39.948,"Ca":40.078,"Sc":44.9559,"Ti":47.867,"V":50.9415,"Cr":51.9961,\ + "Mn":54.938,"Fe":55.845,"Ni":58.6934,"Co":58.9332,"Cu":63.546,"Zn":65.39,"Ga":69.723,"Ge":72.64,"As":74.9216,\ + "Se":78.96,"Br":79.904,"Kr":83.8,"Rb":85.4678,"Sr":87.62,"Y":88.9059,"Zr":91.224,"Nb":92.9064,"Mo":95.94,"Tc":98,\ + "Ru":101.07,"Rh":102.9055,"Pd":106.42,"Ag":107.8682,"Cd":112.411,"In":114.818,"Sn":118.71,"Sb":121.76,\ + "I":126.9045,"Te":127.6,"Xe":131.293,"Cs":132.9055,"Ba":137.327,"La":138.9055,"Ce":140.116,"Pr":140.9077,\ + "Nd":144.24,"Pm":145,"Sm":150.36,"Eu":151.964,"Gd":157.25,"Tb":158.9253,"Dy":162.5,"Ho":164.9303,"Er":167.259,\ + "Tm":168.9342,"Yb":173.04,"Lu":174.967,"Hf":178.49,"Ta":180.9479,"W":183.84,"Re":186.207,"Os":190.23,"Ir":192.217,\ + "Pt":195.078,"Au":196.9665,"Hg":200.59,"Tl":204.3833,"Pb":207.2,"Bi":208.9804,"Po":209,"At":210,"Rn":222,"Fr":223,\ + "Ra":226,"Ac":227,"Pa":231.0359,"Th":232.0381,"Np":237,"U":238.0289,"Am":243,"Pu":244,"Cm":247,"Bk":247,"Cf":251,\ + "Es":252,"Fm":257,"Md":258,"No":259,"Rf":261,"Lr":262,"Db":262,"Bh":264,"Sg":266,"Mt":268,"Rg":272,"Hs":277} +key_words_list = ["ATOMIC_SPECIES", "NUMERICAL_ORBITAL", "LATTICE_CONSTANT", "LATTICE_VECTORS", "ATOMIC_POSITIONS", "NUMERICAL_DESCRIPTOR"] + +def poscar2stru(poscar,inter_param,stru): + ''' + - poscar: POSCAR for input + - inter_param: dictionary of 'interaction' from param.json + some key words for ABACUS are: + - atom_masses: a dictionary of atoms' masses + - orb_files: a dictionary of orbital files + - deepks_desc: a string of deepks descriptor file + - stru: output filename, usally is 'STRU' + ''' + stru = dpdata.System(poscar, fmt = 'vasp/poscar') + stru_data = stru.data + atom_mass = [] + pseudo = None + orb = None + deepks_desc = None + + if 'atom_masses' not in inter_param: + atom_mass_dict = {i:1.0 if i not in MASS_DICT else MASS_DICT[i] for i in stru_data['atom_names']} + else: + atom_mass_dict = inter_param['atom_masses'] + for atom in stru_data['atom_names']: + assert(atom in atom_mass_dict), "the mass of %s is not defined in interaction:atom_masses" % atom + atom_mass.append(atom_mass_dict[atom]) + + if 'potcars' in inter_param: + pseudo = [] + for atom in stru_data['atom_names']: + assert(atom in inter_param['potcars']), "the pseudopotential of %s is not defined in interaction:potcars" % atom + pseudo.append("./pp_orb/" + inter_param['potcars'][atom].split('/')[-1]) + + if 'orb_files' in inter_param: + orb = [] + for atom in stru_data['atom_names']: + assert(atom in inter_param['orb_files']), "orbital file of %s is not defined in interaction:orb_files" % atom + orb.append("./pp_orb/" + inter_param['orb_files'][atom].split('/')[-1]) + + if 'deepks_desc' in inter_param: + deepks_desc ="./pp_orb/%s\n" % inter_param['deepks_desc'] + + stru.to("stru", "STRU", mass = atom_mass, pp_file = pseudo, numerical_orbital = orb, numerical_descriptor = deepks_desc) + + +def stru_fix_atom(struf,fix_atom = [True,True,True]): + ''' +... +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +Si #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z +0.25 0.25 0.25 0 0 0 + ''' + fix_xyz = ['0' if i else '1' for i in fix_atom ] + if os.path.isfile(struf): + with open(struf) as f1: lines = f1.readlines() + for i in range(len(lines)): + if "ATOMIC_POSITIONS" in lines[i]: break + i += 1 + flag_read_coord_type = False + flag_read_atom_number = 2 + flag_atom_number = 0 + while i < len(lines): + if lines[i].strip() == '':pass + elif lines[i].split()[0] in key_words_list: break + elif not flag_read_coord_type: + flag_read_coord_type = True + elif flag_atom_number: + flag_atom_number -= 1 + x,y,z = lines[i].split()[:3] + lines[i] = "%s %s %s %s %s %s\n" % tuple([x,y,z] + fix_xyz) + elif flag_read_coord_type and flag_read_atom_number: + flag_read_atom_number -= 1 + elif not flag_read_atom_number: + flag_read_atom_number = 2 + flag_atom_number = int(lines[i].split()[0]) + i += 1 + with open(struf,'w') as f1: f1.writelines(lines) + else: + raise RuntimeError("Error: Try to modify struc file %s, but can not find it" % struf) + +def stru_scale (stru_in, stru_out, scale) : + with open(stru_in, 'r') as fin : lines = fin.readlines() + for i in range(len(lines)): + if "LATTICE_CONSTANT" in lines[i]: + lines[i+1] = str(float(lines[i+1].strip())*scale) + '\n' + break + with open(stru_out,'w') as f1: f1.writelines(lines) + + +def write_kpt(kptf,kptlist): + context = "K_POINTS\n0\nGamma\n" + for i in kptlist: context += str(i) + " " + with open(kptf,'w') as f1: f1.write(context) + +def write_input(inputf,inputdict): + context = "INPUT_PARAMETERS\n" + for key in inputdict.keys(): + if key[0] in ['_','#']:continue + context += key + " " + str(inputdict[key]) + "\n" + with open(inputf,'w') as f1: f1.write(context) + +def make_kspacing_kpt(struf,kspacing): + stru_data = abacus_scf.get_abacus_STRU(struf) + cell = stru_data['cells'] / abacus_scf.bohr2ang + volume = abs(cell[0].dot(np.cross(cell[1],cell[2]))) + coef = 2 * np.pi / volume / kspacing + kpt = [max(1,int(np.linalg.norm(np.cross(cell[x],cell[y]))*coef+1)) for x,y in [[1,2],[2,0],[0,1]] ] + return kpt + +def check_finished(fname): + with open(fname, 'r') as fp: + return 'Total Time :' in fp.read() + +def final_stru(abacus_path): + with open(os.path.join(abacus_path, 'INPUT')) as f1: lines = f1.readlines() + suffix = 'ABACUS' + calculation = 'scf' + out_stru = False + for line in lines: + if 'suffix' in line and line.split()[0] == 'suffix': + suffix = line.split()[1] + elif 'calculation' in line and line.split()[0] == 'calculation': + calculation = line.split()[1] + elif 'out_stru' in line and line.split()[0] == 'out_stru': + out_stru = bool(line.split()[1]) + logf = os.path.join(abacus_path, 'OUT.%s/running_%s.log'%(suffix,calculation)) + if calculation in ['relax','cell-relax']: + if not out_stru: + return 'OUT.%s/STRU_ION_D' % suffix + else: + with open(logf) as f1: lines = f1.readlines() + for i in range(1,len(lines)): + if lines[-i][36:41] == 'istep': + max_step = int(lines[-i].split()[-1]) + break + return 'OUT.%s/STRU_ION%d_D' % (suffix,max_step) + elif calculation == 'md': + with open(logf) as f1: lines = f1.readlines() + for i in range(1,len(lines)): + if lines[-i][1:27] == 'STEP OF MOLECULAR DYNAMICS': + max_step = int(lines[-i].split()[-1]) + break + return 'OUT.%s/STRU_MD_%d' % (suffix,max_step) + elif calculation == 'scf': + return 'STRU' + else: + print("Unrecognized calculation type in %s/INPUT" % abacus_path) + return 'STRU' + +def stru2Structure(struf): + stru = dpdata.System(struf, fmt="stru") + stru.to('poscar','POSCAR.tmp') + ss = Structure.from_file('POSCAR.tmp') + os.remove('POSCAR.tmp') + return ss + +def check_stru_fixed(struf,fixed): + block = {} + with open(struf) as f1: lines = f1.readlines() + for line in lines: + if line.strip() == '':continue + elif line.split()[0] in key_words_list: + key = line.split()[0] + block[key] = [] + else: + block[key].append(line) + i = 3 + while i < len(block['ATOMIC_POSITIONS']): + natom = int(block['ATOMIC_POSITIONS'][i]) + for j in range(natom): + i += 1 + for k in block['ATOMIC_POSITIONS'][i].split()[3:6]: + if fixed and bool(int(k)):return False + elif not fixed and not bool(int(k)): return False + i += 1 + return True + +def modify_stru_path(strucf,tpath): + if tpath[-1] != '/':tpath += '/' + with open(strucf) as f1: lines = f1.readlines() + for i,line in enumerate(lines): + if "ATOMIC_SPECIES" in line and line.split()[0] == "ATOMIC_SPECIES": + file_numb = 2 + elif ("NUMERICAL_ORBITAL" in line and line.split()[0] == "NUMERICAL_ORBITAL") or \ + ("NUMERICAL_DESCRIPTOR" in line and line.split()[0] == "NUMERICAL_DESCRIPTOR"): + file_numb = 0 + else:continue + + for j in range(i+1,len(lines)): + if lines[j].strip() in key_words_list: break + elif lines[j].strip() == '':continue + ppfile = tpath + os.path.split(lines[j].split()[file_numb])[1] + tmp_line = '' + for k in range(file_numb): tmp_line += lines[j].split()[k] + ' ' + lines[j] = tmp_line + ppfile + '\n' + + with open(strucf,'w') as f1: f1.writelines(lines) + diff --git a/dpgen/auto_test/lib/util.py b/dpgen/auto_test/lib/util.py index 32709da28..221e2e9ed 100644 --- a/dpgen/auto_test/lib/util.py +++ b/dpgen/auto_test/lib/util.py @@ -4,6 +4,7 @@ from dpgen import dlog from dpgen.auto_test.lib import vasp from dpgen.auto_test.lib import lammps +from dpgen.auto_test.lib import abacus from dpgen.auto_test.lib.utils import cmd_append_log lammps_task_type=['deepmd','meam','eam_fs','eam_alloy'] # 06/13 revised @@ -69,7 +70,7 @@ def make_work_path(jdata,task,reprod_opt,static,user): def get_machine_info(mdata,task_type): - if task_type=="vasp": + if task_type in ["vasp","abacus"]: vasp_exec=mdata['fp_command'] group_size = mdata['fp_group_size'] resources = mdata['fp_resources'] @@ -93,6 +94,9 @@ def collect_task(all_task,task_type): elif task_type in lammps_task_type: output_file = 'log.lammps' check_finished = lammps.check_finished + elif task_type == 'abacus': + output_file = 'OUT.ABACUS/running_relax.log' + check_finished = abacus.check_finished run_tasks_ = [] for ii in all_task: diff --git a/dpgen/auto_test/refine.py b/dpgen/auto_test/refine.py index dd7146604..ae6bd438c 100644 --- a/dpgen/auto_test/refine.py +++ b/dpgen/auto_test/refine.py @@ -1,7 +1,7 @@ import glob import os import re - +import dpgen.auto_test.lib.abacus as abacus def make_refine(init_from_suffix, output_suffix, path_to_work): cwd = os.getcwd() @@ -19,21 +19,29 @@ def make_refine(init_from_suffix, output_suffix, path_to_work): output_task = os.path.join(output, 'task.%06d' % ii) os.makedirs(output_task, exist_ok=True) os.chdir(output_task) - for jj in ['INCAR', 'POTCAR', 'POSCAR.orig', 'POSCAR', 'conf.lmp', 'in.lammps']: + for jj in ['INCAR', 'POTCAR', 'POSCAR.orig', 'POSCAR', 'conf.lmp', 'in.lammps','STRU']: if os.path.exists(jj): os.remove(jj) task_list.append(output_task) init_from_task = os.path.join(init_from, 'task.%06d' % ii) if not os.path.exists(init_from_task): raise FileNotFoundError("the initial task directory does not exist for refine") - contcar = os.path.join(init_from_task, 'CONTCAR') - init_poscar = os.path.join(init_from_task, 'POSCAR') + + if os.path.isfile(os.path.join(init_from_task, 'INPUT')) and os.path.isfile(os.path.join(init_from_task, 'STRU')): + #if there has INPUT and STRU files in this path, we believe this is a ABACUS job + CONTCAR = abacus.final_stru(init_from_task) + POSCAR = 'STRU' + else: + CONTCAR = 'CONTCAR' + POSCAR = 'POSCAR' + contcar = os.path.join(init_from_task, CONTCAR) + init_poscar = os.path.join(init_from_task, POSCAR) if os.path.exists(contcar): - os.symlink(os.path.relpath(contcar), 'POSCAR') + os.symlink(os.path.relpath(contcar), POSCAR) elif os.path.exists(init_poscar): - os.symlink(os.path.relpath(init_poscar), 'POSCAR') + os.symlink(os.path.relpath(init_poscar), POSCAR) else: - raise FileNotFoundError("no CONTCAR or POSCAR in the init_from directory") + raise FileNotFoundError("no %s or %s in the init_from directory" % (CONTCAR,POSCAR)) os.chdir(cwd) return task_list diff --git a/dpgen/auto_test/reproduce.py b/dpgen/auto_test/reproduce.py index bc18c9c01..a1e15914f 100644 --- a/dpgen/auto_test/reproduce.py +++ b/dpgen/auto_test/reproduce.py @@ -3,9 +3,9 @@ import numpy as np from monty.serialization import loadfn +import dpgen.auto_test.lib.abacus as abacus - -def make_repro(init_data_path, init_from_suffix, path_to_work, reprod_last_frame=True): +def make_repro(inter_param,init_data_path, init_from_suffix, path_to_work, reprod_last_frame=True): path_to_work = os.path.abspath(path_to_work) property_type = path_to_work.split('/')[-1].split('_')[0] init_data_path = os.path.join(init_data_path, '*', property_type + '_' + init_from_suffix) @@ -56,7 +56,7 @@ def make_repro(init_data_path, init_from_suffix, path_to_work, reprod_last_frame os.makedirs(output_task, exist_ok=True) os.chdir(output_task) # clear dir - for kk in ['INCAR', 'POTCAR', 'POSCAR.orig', 'POSCAR', 'conf.lmp', 'in.lammps']: + for kk in ['INCAR', 'POTCAR', 'POSCAR.orig', 'POSCAR', 'conf.lmp', 'in.lammps','STRU']: if os.path.exists(kk): os.remove(kk) # make conf @@ -64,6 +64,10 @@ def make_repro(init_data_path, init_from_suffix, path_to_work, reprod_last_frame task_result.to('vasp/poscar', 'POSCAR', frame_idx=-1) else: task_result.to('vasp/poscar', 'POSCAR', frame_idx=jj) + if inter_param['type'] == 'abacus': + abacus.poscar2stru("POSCAR",inter_param,"STRU") + os.remove('POSCAR') + os.chdir(cwd) if property_type == 'interstitial': diff --git a/dpgen/auto_test/run.py b/dpgen/auto_test/run.py index e7cb6cde2..87b5fecae 100644 --- a/dpgen/auto_test/run.py +++ b/dpgen/auto_test/run.py @@ -45,7 +45,7 @@ def run_task(step, param_file, machine_file=None): elif step == 'post' and 'properties' in jdata: property_list = jdata['properties'] - post_property(confs, property_list) + post_property(confs,inter_parameter, property_list) else: raise RuntimeError('unknown tasks') diff --git a/dpgen/auto_test/template/elastic/lmp/potential.mod b/dpgen/auto_test/template/elastic/lmp/potential.mod index a401edca0..3ad5b0e1f 100644 --- a/dpgen/auto_test/template/elastic/lmp/potential.mod +++ b/dpgen/auto_test/template/elastic/lmp/potential.mod @@ -4,7 +4,7 @@ # ================= Choose potential ======================== pair_style deepmd graph.000.pb graph.001.pb graph.002.pb graph.003.pb 400 model_devi.out #pair_style deepmd frozen_model.pb -pair_coeff +pair_coeff * * # Setup neighbor style neigh_modify every 1 delay 0 check yes diff --git a/dpgen/data/arginfo.py b/dpgen/data/arginfo.py index fea20ae65..27511de38 100644 --- a/dpgen/data/arginfo.py +++ b/dpgen/data/arginfo.py @@ -1,4 +1,5 @@ -from dargs import Argument, ArgumentEncoder +from dargs import Argument, ArgumentEncoder, Variant +from typing import Dict, List from dpgen.arginfo import general_mdata_arginfo @@ -35,6 +36,135 @@ def init_reaction_mdata_arginfo() -> Argument: """ return general_mdata_arginfo("init_reaction_mdata", ("reaxff", "build", "fp")) +def init_bulk_vasp_args() -> List[Argument]: + return [] + +def init_bulk_abacus_args() -> List[Argument]: + doc_relax_kpt = 'Path of `KPT` file for relaxation in stage 1. Only useful if `init_fp_style` is "ABACUS".' + doc_md_kpt = 'Path of `KPT` file for MD simulations in stage 3. Only useful if `init_fp_style` is "ABACUS".' + doc_atom_masses = 'List of atomic masses of elements. The order should be the same as `Elements`. Only useful if `init_fp_style` is "ABACUS".' + return [ + Argument("relax_kpt", str, optional=True, doc=doc_relax_kpt), + Argument("md_kpt", str, optional=True, doc=doc_md_kpt), + Argument("atom_masses", list, optional=True, doc=doc_atom_masses), + ] + + +def init_bulk_variant_type_args() -> List[Variant]: + doc_init_fp_style = "First-principle software. If this key is absent." + return [Variant("init_fp_style", [ + Argument("VASP", dict, init_bulk_vasp_args(), doc="No more parameters is needed to be added."), + Argument("ABACUS", dict, init_bulk_abacus_args(), doc="ABACUS"), + ], default_tag="VASP", optional=True, doc=doc_init_fp_style)] + + +def init_bulk_jdata_arginfo() -> Argument: + """Generate arginfo for dpgen init_bulk jdata. + + Returns + ------- + Argument + dpgen init_bulk jdata arginfo + """ + doc_init_bulk = "Generate initial data for bulk systems." + doc_stages = "Stages for `init_bulk`." + doc_elements = "Atom types." + doc_potcars = "Path of POTCAR." + doc_cell_type = "Specifying which typical structure to be generated. **Options** include fcc, hcp, bcc, sc, diamond." + doc_super_cell = "Size of supercell." + doc_from_poscar = "Deciding whether to use a given poscar as the beginning of relaxation. If it's true, keys (`cell_type`, `latt`) will be aborted. Otherwise, these two keys are **necessary**." + doc_from_poscar_path = "Path of POSCAR for VASP or STRU for ABACUS. **Necessary** if `from_poscar` is true." + doc_relax_incar = "Path of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. **Necessary** if `stages` include 1." + doc_md_incar = "Path of INCAR for VASP or INPUT for ABACUS for MD in VASP. **Necessary** if `stages` include 3." + doc_scale = "Scales for isotropic transforming cells." + doc_skip_relax = "If it's true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR." + doc_pert_numb = "Number of perturbations for each scaled (key `scale`) POSCAR." + doc_pert_box = "Anisotropic Perturbation for cells (independent changes of lengths of three box vectors as well as angel among) in decimal formats. 9 elements of the 3x3 perturbation matrix will be randomly sampled from a uniform distribution (default) in the range [-pert_box, pert_box]. Such a perturbation matrix adds the identity matrix gives the actual transformation matrix for this perturbation operation." + doc_pert_atom = "Perturbation of atom coordinates (Angstrom). Random perturbations are performed on three coordinates of each atom by adding values randomly sampled from a uniform distribution in the range [-pert_atom, pert_atom]." + doc_md_nstep = "Steps of AIMD in stage 3. If it's not equal to settings via `NSW` in `md_incar`, DP-GEN will follow `NSW`." + doc_coll_ndata = "Maximal number of collected data." + doc_type_map = "The indices of elements in deepmd formats will be set in this order." + + return Argument("init_bulk_jdata", dict, [ + Argument("stages", list, optional=False, doc=doc_stages), + Argument("elements", list, optional=False, doc=doc_elements), + Argument("potcars", list, optional=True, doc=doc_potcars), + Argument("cell_type", str, optional=True, doc=doc_cell_type), + Argument("super_cell", list, optional=False, doc=doc_super_cell), + Argument("from_poscar", bool, optional=True, default=False, doc=doc_from_poscar), + Argument("from_poscar_path", str, optional=True, doc=doc_from_poscar_path), + Argument("relax_incar", str, optional=True, doc=doc_relax_incar), + Argument("md_incar", str, optional=True, doc=doc_md_incar), + Argument("scale", list, optional=False, doc=doc_scale), + Argument("skip_relax", bool, optional=False, doc=doc_skip_relax), + Argument("pert_numb", int, optional=False, doc=doc_pert_numb), + Argument("pert_box", float, optional=False, doc=doc_pert_box), + Argument("pert_atom", float, optional=False, doc=doc_pert_atom), + Argument("md_nstep", int, optional=False, doc=doc_md_nstep), + Argument("coll_ndata", int, optional=False, doc=doc_coll_ndata), + Argument("type_map", list, optional=True, doc=doc_type_map), + ], sub_variants=init_bulk_variant_type_args(), + doc=doc_init_bulk) + +def init_surf_jdata_arginfo() -> Argument: + """Generate arginfo for dpgen init_surf jdata. + + Returns + ------- + Argument + dpgen init_surf jdata arginfo + """ + doc_init_surf = "Generate initial data for surface systems." + doc_stages = "Stages for `init_surf`." + doc_elements = "Atom types." + doc_potcars = "Path of POTCAR." + doc_cell_type = "Specifying which typical structure to be generated. **Options** include fcc, hcp, bcc, sc, diamond." + doc_super_cell = "Size of supercell." + doc_from_poscar = "Deciding whether to use a given poscar as the beginning of relaxation. If it's true, keys (`cell_type`, `latt`) will be aborted. Otherwise, these two keys are **necessary**." + doc_from_poscar_path = "Path of POSCAR for VASP or STRU for ABACUS. **Necessary** if `from_poscar` is true." + doc_latt = "Lattice constant for single cell." + doc_layer_numb = "Number of atom layers constructing the slab." + doc_z_min = "Thickness of slab without vacuum (Angstrom). If `layer_numb` is set, `z_min` will be ignored." + doc_vacuum_max = "Maximal thickness of vacuum (Angstrom)." + doc_vacuum_min = "Minimal thickness of vacuum (Angstrom). Default value is 2 times atomic radius." + doc_vacuum_resol = "Interval of thickness of vacuum. If size of `vacuum_resol` is 1, the interval is fixed to its value. If size of `vacuum_resol` is 2, the interval is `vacuum_resol[0]` before `mid_point`, otherwise `vacuum_resol[1]` after `mid_point`." + doc_vacuum_numb = "The total number of vacuum layers **Necessary** if vacuum_resol is empty." + doc_mid_point = "The mid point separating head region and tail region. **Necessary** if the size of vacuum_resol is 2 or 0." + doc_head_ratio = "Ratio of vacuum layers in the nearby region with denser intervals(head region). **Necessary** if vacuum_resol is empty." + doc_millers = "Miller indices." + doc_relax_incar = "Path of INCAR for relaxation in VASP. **Necessary** if `stages` include 1." + doc_scale = "Scales for isotropic transforming cells." + doc_skip_relax = "If it's true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR." + doc_pert_numb = "Number of perturbations for each scaled (key `scale`) POSCAR." + doc_pert_box = "Anisotropic Perturbation for cells (independent changes of lengths of three box vectors as well as angel among) in decimal formats. 9 elements of the 3x3 perturbation matrix will be randomly sampled from a uniform distribution (default) in the range [-pert_box, pert_box]. Such a perturbation matrix adds the identity matrix gives the actual transformation matrix for this perturbation operation." + doc_pert_atom = "Perturbation of atom coordinates (Angstrom). Random perturbations are performed on three coordinates of each atom by adding values randomly sampled from a uniform distribution in the range [-pert_atom, pert_atom]." + doc_coll_ndata = "Maximal number of collected data." + return Argument("init_surf_jdata", dict, [ + Argument("stages", list, optional=False, doc=doc_stages), + Argument("elements", list, optional=False, doc=doc_elements), + Argument("potcars", list, optional=True, doc=doc_potcars), + Argument("cell_type", str, optional=True, doc=doc_cell_type), + Argument("super_cell", list, optional=False, doc=doc_super_cell), + Argument("from_poscar", bool, optional=True, default=False, doc=doc_from_poscar), + Argument("from_poscar_path", str, optional=True, doc=doc_from_poscar_path), + Argument("latt", float, optional=False, doc=doc_latt), + Argument("layer_numb", int, optional=True, doc=doc_layer_numb), + Argument("z_min", int, optional=True, doc=doc_z_min), + Argument("vacuum_max", float, optional=False, doc=doc_vacuum_max), + Argument("vacuum_min", float, optional=True, doc=doc_vacuum_min), + Argument("vacuum_resol", list, optional=False, doc=doc_vacuum_resol), + Argument("vacuum_numb", int, optional=True, doc=doc_vacuum_numb), + Argument("mid_point", float, optional=True, doc=doc_mid_point), + Argument("head_ratio", float, optional=True, doc=doc_head_ratio), + Argument("millers", list, optional=False, doc=doc_millers), + Argument("relax_incar", str, optional=True, doc=doc_relax_incar), + Argument("scale", list, optional=False, doc=doc_scale), + Argument("skip_relax", bool, optional=False, doc=doc_skip_relax), + Argument("pert_numb", int, optional=False, doc=doc_pert_numb), + Argument("pert_box", float, optional=False, doc=doc_pert_box), + Argument("pert_atom", float, optional=False, doc=doc_pert_atom), + Argument("coll_ndata", int, optional=False, doc=doc_coll_ndata), + ], doc=doc_init_surf) def init_reaction_jdata_arginfo() -> Argument: """Generate arginfo for dpgen init_reaction jdata. diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py index 43932bd80..9f9d6f0f5 100644 --- a/dpgen/data/gen.py +++ b/dpgen/data/gen.py @@ -76,12 +76,9 @@ def replace (file_name, pattern, subst) : global_dirname_04 = '02.md' def out_dir_name(jdata) : - cell_type = jdata['cell_type'] elements = jdata['elements'] super_cell = jdata['super_cell'] - from_poscar = False - if 'from_poscar' in jdata : - from_poscar = jdata['from_poscar'] + from_poscar = jdata.get('from_poscar', False) if from_poscar: from_poscar_path = jdata['from_poscar_path'] @@ -91,6 +88,7 @@ def out_dir_name(jdata) : cell_str = cell_str + ("x%02d" % super_cell[ii]) return poscar_name + '.' + cell_str else : + cell_type = jdata['cell_type'] ele_str = "" for ii in elements: ele_str = ele_str + ii.lower() @@ -380,12 +378,6 @@ def make_super_cell_STRU(jdata) : stru_text = make_abacus_scf_stru(from_struct, pp_file_names, orb_file_names, dpks_descriptor_name) with open(to_file, "w") as fp: fp.write(stru_text) - # if kspacing is specified in json file, use kspacing to generate KPT (rather than directly using specified KPT). - if 'relax_kspacing' in jdata: - kpoints = make_kspacing_kpoints_stru(from_struct, jdata['relax_kspacing']) - kpt_text = make_abacus_scf_kpt({"k_points": kpoints}) - with open(os.path.join(to_path, 'KPT'), "w") as fp: - fp.write(kpt_text) # make system dir (copy) natoms_list = from_struct['atom_numbs'] dlog.info(natoms_list) @@ -469,12 +461,6 @@ def place_element_ABACUS(jdata, supercell_stru): #path_sc = os.path.join(out_dir, global_dirname_02) path_pe = os.path.join(out_dir, global_dirname_02) combines = np.array(make_combines(len(elements), natoms), dtype = int) - # if kspacing is specified in json file, use kspacing to generate KPT (rather than directly using specified KPT). - if 'relax_kspacing' in jdata: - kpoints = make_kspacing_kpoints_stru(supercell_stru) - kpt_text = make_abacus_scf_kpt({"k_points": kpoints}) - with open(os.path.join(path_pe, 'KPT')) as fp: - fp.write(kpt_text) assert(os.path.isdir(path_pe)) cwd = os.getcwd() for ii in combines : @@ -543,6 +529,28 @@ def make_vasp_relax (jdata, mdata) : task_format= {"fp" : "sys-*"}) def make_abacus_relax (jdata, mdata) : + relax_incar = jdata['relax_incar'] + standard_incar = get_abacus_input_parameters(relax_incar) # a dictionary in which all of the values are strings + if "kspacing" not in standard_incar: + if "gamma_only" in standard_incar: + if type(standard_incar["gamma_only"])==str: + standard_incar["gamma_only"] = int(eval(standard_incar["gamma_only"])) + if standard_incar["gamma_only"] == 0: + if "relax_kpt" not in jdata: + raise RuntimeError("Cannot find any k-points information.") + else: + md_kpt_path = jdata['relax_kpt'] + assert(os.path.isfile(relax_kpt_path)), "file %s should exists" % relax_kpt_path + else: + gamma_param = {"k_points":[1,1,1,0,0,0]} + ret_kpt = make_abacus_scf_kpt(gamma_param) + else: + if "relax_kpt" not in jdata: + raise RuntimeError("Cannot find any k-points information.") + else: + relax_kpt_path = jdata['relax_kpt'] + assert(os.path.isfile(relax_kpt_path)), "file %s should exists" % relax_kpt_path + out_dir = jdata['out_dir'] cwd = os.getcwd() work_dir = os.path.join(out_dir, global_dirname_02) @@ -553,15 +561,17 @@ def make_abacus_relax (jdata, mdata) : os.remove(os.path.join(work_dir, 'INPUT' )) shutil.copy2( jdata['relax_incar'], os.path.join(work_dir, 'INPUT')) + - if 'relax_kspacing' not in jdata: + if "kspacing" not in standard_incar: if os.path.isfile(os.path.join(work_dir, 'KPT' )) : os.remove(os.path.join(work_dir, 'KPT' )) - assert('relax_kpt' in jdata) - #print(jdata['relax_kpt']) - jdata['relax_kpt'] = os.path.relpath(jdata['relax_kpt']) - shutil.copy2( jdata['relax_kpt'], - os.path.join(work_dir, 'KPT')) + if "gamma_only" in standard_incar and standard_incar["gamma_only"]==1: + with open(os.path.join(work_dir,'KPT'),"w") as fp: + fp.write(ret_kpt) + else: + jdata['relax_kpt'] = os.path.relpath(jdata['relax_kpt']) + shutil.copy2(jdata['relax_kpt'],os.path.join(work_dir, 'KPT')) if "dpks_model" in jdata: dpks_model_absolute_path = os.path.abspath(jdata["dpks_model"]) @@ -576,16 +586,18 @@ def make_abacus_relax (jdata, mdata) : for ss in sys_list: os.chdir(ss) ln_src = os.path.relpath(os.path.join(work_dir,'INPUT')) - kpt_src = os.path.relpath(os.path.join(work_dir,'KPT')) + if "kspacing" not in standard_incar: + kpt_src = os.path.relpath(os.path.join(work_dir,'KPT')) if "dpks_model" in jdata: ksmd_src = os.path.relpath(os.path.join(work_dir,dpks_model_name)) try: - os.symlink(ln_src, 'INPUT') - os.symlink(kpt_src, 'KPT') - if "dpks_model" in jdata: - os.symlink(ksmd_src, dpks_model_name) + os.symlink(ln_src, 'INPUT') + if "kspacing" not in standard_incar: + os.symlink(kpt_src, 'KPT') + if "dpks_model" in jdata: + os.symlink(ksmd_src, dpks_model_name) except FileExistsError: - pass + pass os.chdir(work_dir) os.chdir(cwd) symlink_user_forward_files(mdata=mdata, task_type="fp", @@ -819,6 +831,29 @@ def make_vasp_md(jdata, mdata) : task_format= {"fp" :"sys-*/scale*/00*"}) def make_abacus_md(jdata, mdata) : + md_incar = jdata['md_incar'] + standard_incar = get_abacus_input_parameters(md_incar) # a dictionary in which all of the values are strings + #assert("md_kpt" in jdata or "kspacing" in standard_incar or "gamma_only" in standard_incar) \ + # "Cannot find any k-points information." + if "kspacing" not in standard_incar: + if "gamma_only" in standard_incar: + if type(standard_incar["gamma_only"])==str: + standard_incar["gamma_only"] = int(eval(standard_incar["gamma_only"])) + if standard_incar["gamma_only"] == 0: + if "md_kpt" not in jdata: + raise RuntimeError("Cannot find any k-points information.") + else: + md_kpt_path = jdata['md_kpt'] + assert(os.path.isfile(md_kpt_path)), "file %s should exists" % md_kpt_path + else: + ret_kpt = make_abacus_scf_kpt({"k_points":[1,1,1,0,0,0]}) + else: + if "md_kpt" not in jdata: + raise RuntimeError("Cannot find any k-points information.") + else: + md_kpt_path = jdata['md_kpt'] + assert(os.path.isfile(md_kpt_path)), "file %s should exists" % md_kpt_path + out_dir = jdata['out_dir'] potcars = jdata['potcars'] scale = jdata['scale'] @@ -838,9 +873,12 @@ def make_abacus_md(jdata, mdata) : create_path(path_md) shutil.copy2(jdata['md_incar'], os.path.join(path_md, 'INPUT')) - if 'md_kpt' in jdata: - shutil.copy2(jdata['md_kpt'], - os.path.join(path_md, 'KPT')) + if "kspacing" not in standard_incar: + if "gamma_only" in standard_incar and standard_incar["gamma_only"]==1: + with open(os.path.join(path_md,"KPT"),"w") as fp: + fp.write(ret_kpt) + else: + shutil.copy2(jdata['md_kpt'],os.path.join(path_md, 'KPT')) orb_file_names = None orb_file_abspath = None dpks_descriptor_name = None @@ -885,18 +923,14 @@ def make_abacus_md(jdata, mdata) : path_pos = os.path.join(path_pos, "scale-%.3f" % jj) path_pos = os.path.join(path_pos, "%06d" % kk) init_pos = os.path.join(path_pos, 'STRU') - if "md_kspacing" in jdata: - init_stru = get_abacus_STRU(init_pos) - kpoints = make_kspacing_kpoints_stru(init_stru, jdata['md_kspacing']) - kpt_text = make_abacus_scf_kpt({"k_points": kpoints}) - with open(os.path.join(path_md, 'KPT'), "w") as fp: - fp.write(kpt_text) + if "kspacing" not in standard_incar: + file_kpt = os.path.join(path_md, 'KPT') shutil.copy2 (init_pos, 'STRU') file_incar = os.path.join(path_md, 'INPUT') - file_kpt = os.path.join(path_md, 'KPT') try: os.symlink(os.path.relpath(file_incar), 'INPUT') - os.symlink(os.path.relpath(file_kpt), 'KPT') + if "kspacing" not in standard_incar: + os.symlink(os.path.relpath(file_kpt), 'KPT') except FileExistsError: pass try: @@ -1138,7 +1172,12 @@ def run_abacus_relax(jdata, mdata): dpks_descriptor_name = [os.path.basename(jdata['dpks_descriptor'])] if 'dpks_model' in jdata: dpks_model_name = [os.path.basename(jdata['dpks_model'])] - forward_files = ["STRU", "INPUT", "KPT"] + pp_files + orb_file_names + dpks_descriptor_name + dpks_model_name + relax_incar = jdata['relax_incar'] + standard_incar = get_abacus_input_parameters(relax_incar) # a dictionary in which all of the values are strings + forward_files = ["STRU", "INPUT"] + if "kspacing" not in standard_incar: + forward_files = ["STRU", "INPUT", "KPT"] + forward_files += pp_files + orb_file_names + dpks_descriptor_name + dpks_model_name user_forward_files = mdata.get("fp" + "_user_forward_files", []) forward_files += [os.path.basename(file) for file in user_forward_files] backward_files = ["OUT.ABACUS"] @@ -1272,7 +1311,12 @@ def run_abacus_md(jdata, mdata): dpks_descriptor_name = [os.path.basename(jdata['dpks_descriptor'])] if 'dpks_model' in jdata: dpks_model_name = [os.path.basename(jdata['dpks_model'])] - forward_files = ["STRU", "INPUT", "KPT"] + orb_file_names + dpks_descriptor_name + dpks_model_name + md_incar = jdata['md_incar'] + standard_incar = get_abacus_input_parameters(md_incar) # a dictionary in which all of the values are strings + forward_files = ["STRU", "INPUT"] + if "kspacing" not in standard_incar: + forward_files = ["STRU", "INPUT", "KPT"] + forward_files += orb_file_names + dpks_descriptor_name + dpks_model_name for pp_file in [os.path.basename(a) for a in jdata['potcars']]: forward_files.append(pp_file) user_forward_files = mdata.get("fp" + "_user_forward_files", []) @@ -1353,9 +1397,7 @@ def gen_init_bulk(args) : jdata['out_dir'] = out_dir dlog.info ("# working dir %s" % out_dir) # Decide whether to use a given poscar - from_poscar = False - if 'from_poscar' in jdata : - from_poscar = jdata['from_poscar'] + from_poscar = jdata.get('from_poscar', False) # Verify md_nstep md_nstep_jdata = jdata["md_nstep"] if 'init_fp_style' not in jdata: @@ -1374,13 +1416,9 @@ def gen_init_bulk(args) : elif jdata['init_fp_style'] == "ABACUS": standard_incar = get_abacus_input_parameters(md_incar) # a dictionary in which all of the values are strings nsw_flag = False - if "nstep" in standard_incar: + if "md_nstep" in standard_incar: nsw_flag = True - nsw_steps = int(standard_incar['nstep']) - assert("relax_kpt" in jdata or "relax_kspacing" in jdata) - if 3 in jdata["stages"]: - assert("md_kpt" in jdata or "md_kspacing" in jdata) - assert("md_incar" in jdata) + nsw_steps = int(standard_incar['md_nstep']) if nsw_flag: if (nsw_steps != md_nstep_jdata): dlog.info("WARNING: your set-up for MD steps in PARAM and md_incar are not consistent!") @@ -1404,7 +1442,6 @@ def gen_init_bulk(args) : dlog.info("Current stage is 1, relax") create_path(out_dir) shutil.copy2(args.PARAM, os.path.join(out_dir, 'param.json')) - skip_relax = jdata['skip_relax'] if from_poscar : if jdata['init_fp_style'] == "VASP": make_super_cell_poscar(jdata) diff --git a/dpgen/data/surf.py b/dpgen/data/surf.py index 543f02bc8..59883f2cb 100644 --- a/dpgen/data/surf.py +++ b/dpgen/data/surf.py @@ -13,6 +13,7 @@ from dpgen import ROOT_PATH from dpgen.remote.decide_machine import convert_mdata from dpgen.dispatcher.Dispatcher import make_submission_compat +from dpgen.generator.lib.utils import symlink_user_forward_files #-----PMG--------- from pymatgen.io.vasp import Poscar from pymatgen.core import Structure, Element @@ -476,13 +477,13 @@ def pert_scaled(jdata) : raise RuntimeError("the length of vacuum_resol must equal 1 or 2") else: - vacuum_num = jdata['vacuum_numb'] - head_ratio = jdata['head_ratio'] - mid_point = jdata['mid_point'] + vacuum_num = jdata['vacuum_numb'] # the total number of vacuum layers + head_ratio = jdata['head_ratio'] # deciding the mid_point by vacum_max * head_ratio, which point separates the nearby region with denser intervals (head region) and the far-away region with sparser intervals (tail region). + mid_point = jdata['mid_point'] # the mid point of head region and tail region head_numb = int(vacuum_num*head_ratio) tail_numb = vacuum_num - head_numb head_elongs = np.linspace(0,mid_point,head_numb).tolist() - tail_elongs = np.linspace(mid_point,vacuum_max,tail_numb+1).tolist() + tail_elongs = np.linspace(mid_point,vacuum_max,tail_numb+1).tolist() # the far-away region with sparser intervals (tail region) elongs = np.unique(head_elongs+tail_elongs).tolist() cwd = os.getcwd() @@ -548,6 +549,13 @@ def run_vasp_relax(jdata, mdata): forward_files = ["POSCAR", "INCAR", "POTCAR"] backward_files = ["OUTCAR","CONTCAR"] forward_common_files = [] + work_path_list = glob.glob(os.path.join(work_dir, "surf-*")) + task_format = {"fp" : "sys-*"} + for work_path in work_path_list : + symlink_user_forward_files(mdata=mdata, task_type="fp", work_path=work_path, task_format=task_format) + user_forward_files = mdata.get("fp" + "_user_forward_files", []) + forward_files += [os.path.basename(file) for file in user_forward_files] + backward_files += mdata.get("fp" + "_user_backward_files", []) #if 'cvasp' in mdata['fp_resources']: # if mdata['fp_resources']['cvasp']: # forward_common_files=['cvasp.py'] diff --git a/dpgen/data/tools/create_random_disturb.py b/dpgen/data/tools/create_random_disturb.py index 67d507c64..4c2aa1064 100755 --- a/dpgen/data/tools/create_random_disturb.py +++ b/dpgen/data/tools/create_random_disturb.py @@ -8,7 +8,7 @@ import numpy as np import ase.io -import io_lammps +import dpgen.data.tools.io_lammps as io_lammps from dpgen.generator.lib.abacus_scf import get_abacus_STRU, make_abacus_scf_stru @@ -213,7 +213,7 @@ def create_disturbs_abacus_dev(fin, nfile, dmax=1.0, etmax=0.1, ofmt="abacus", d #pos_new = io_lammps.convert_positions(pos, cell, cell_new) stru_d['cells'] = cell_new - convert_mat = np.linalg.inv(cell)*cell_new + convert_mat = np.linalg.inv(cell).dot(cell_new) stru_d['coords'] = np.matmul(stru_d['coords'], convert_mat) diff --git a/dpgen/dispatcher/AWS.py b/dpgen/dispatcher/AWS.py index 9bbd3ca85..84f2b7cbf 100644 --- a/dpgen/dispatcher/AWS.py +++ b/dpgen/dispatcher/AWS.py @@ -5,12 +5,6 @@ from dpgen.dispatcher.JobStatus import JobStatus from dpgen import dlog -try: - import boto3 -except ModuleNotFoundError: - pass -else: - batch_client = boto3.client('batch') class AWS(Batch): _query_time_interval = 30 @@ -18,6 +12,11 @@ class AWS(Batch): _jobQueue = "" _query_next_allow_time = datetime.now().timestamp() + def __init__(self, context, uuid_names=True): + import boto3 + self.batch_client = boto3.client('batch') + super().__init__(context, uuid_names) + @staticmethod def map_aws_status_to_dpgen_status(aws_status): map_dict = {'SUBMITTED': JobStatus.waiting, @@ -47,7 +46,7 @@ def AWS_check_status(cls, job_id=""): for status in ['SUBMITTED', 'PENDING', 'RUNNABLE', 'STARTING', 'RUNNING','SUCCEEDED', 'FAILED']: nextToken = '' while nextToken is not None: - status_response = batch_client.list_jobs(jobQueue=cls._jobQueue, jobStatus=status, maxResults=100, nextToken=nextToken) + status_response = self.batch_client.list_jobs(jobQueue=cls._jobQueue, jobStatus=status, maxResults=100, nextToken=nextToken) status_list=status_response.get('jobSummaryList') nextToken = status_response.get('nextToken', None) for job_dict in status_list: @@ -66,7 +65,7 @@ def job_id(self): except AttributeError: if self.context.check_file_exists(self.job_id_name): self._job_id = self.context.read_file(self.job_id_name) - response_list = batch_client.describe_jobs(jobs=[self._job_id]).get('jobs') + response_list = self.batch_client.describe_jobs(jobs=[self._job_id]).get('jobs') try: response = response_list[0] jobQueue = response['jobQueue'] @@ -134,7 +133,7 @@ def do_submit(self, """ jobName = os.path.join(self.context.remote_root,job_dirs.pop())[1:].replace('/','-').replace('.','_') jobName += ("_" + str(self.context.job_uuid)) - response = batch_client.submit_job(jobName=jobName, + response = self.batch_client.submit_job(jobName=jobName, jobQueue=res['jobQueue'], jobDefinition=res['jobDefinition'], parameters={'task_command':script_str}, diff --git a/dpgen/dispatcher/Dispatcher.py b/dpgen/dispatcher/Dispatcher.py index abbe493b8..cb2db0986 100644 --- a/dpgen/dispatcher/Dispatcher.py +++ b/dpgen/dispatcher/Dispatcher.py @@ -397,15 +397,20 @@ def mdata_arginfo() -> List[Argument]: arginfo """ doc_command = "Command of a program." - doc_mdata = "Machine and resources parameters" + doc_user_forward_files = "Files to be forwarded to the remote machine." + doc_user_backward_files = "Files to be backwarded from the remote machine." command_arginfo = Argument("command", str, optional=False, doc=doc_command) machine_arginfo = Machine.arginfo() machine_arginfo.name = "machine" resources_arginfo = Resources.arginfo() resources_arginfo.name = "resources" + user_forward_files_arginfo = Argument("user_forward_files", list, optional=True, doc=doc_user_forward_files) + user_backward_files_arginfo = Argument("user_backward_files", list, optional=True, doc=doc_user_backward_files) return [ command_arginfo, machine_arginfo, resources_arginfo, + user_forward_files_arginfo, + user_backward_files_arginfo, ] diff --git a/dpgen/dispatcher/LazyLocalContext.py b/dpgen/dispatcher/LazyLocalContext.py index b93c58de1..0b66335f2 100644 --- a/dpgen/dispatcher/LazyLocalContext.py +++ b/dpgen/dispatcher/LazyLocalContext.py @@ -61,7 +61,7 @@ def download(self, else: pass else: - raise RuntimeError('do not find download file ' + fname) + raise OSError('do not find download file ' + fname) def block_checkcall(self, diff --git a/dpgen/dispatcher/LocalContext.py b/dpgen/dispatcher/LocalContext.py index 136dea4b0..81fbd5007 100644 --- a/dpgen/dispatcher/LocalContext.py +++ b/dpgen/dispatcher/LocalContext.py @@ -77,7 +77,7 @@ def upload(self, for jj in local_up_files : if not os.path.exists(os.path.join(local_job, jj)): os.chdir(cwd) - raise RuntimeError('cannot find upload file ' + os.path.join(local_job, jj)) + raise OSError('cannot find upload file ' + os.path.join(local_job, jj)) if os.path.exists(os.path.join(remote_job, jj)) : os.remove(os.path.join(remote_job, jj)) _check_file_path(jj) diff --git a/dpgen/dispatcher/SSHContext.py b/dpgen/dispatcher/SSHContext.py index aca7d8368..7f614f31b 100644 --- a/dpgen/dispatcher/SSHContext.py +++ b/dpgen/dispatcher/SSHContext.py @@ -333,7 +333,26 @@ def _get_files(self, cwd = os.getcwd() os.chdir(self.local_root) with tarfile.open(of, "r:gz") as tar: - tar.extractall() + def is_within_directory(directory, target): + + abs_directory = os.path.abspath(directory) + abs_target = os.path.abspath(target) + + prefix = os.path.commonprefix([abs_directory, abs_target]) + + return prefix == abs_directory + + def safe_extract(tar, path=".", members=None, *, numeric_owner=False): + + for member in tar.getmembers(): + member_path = os.path.join(path, member.name) + if not is_within_directory(path, member_path): + raise Exception("Attempted Path Traversal in Tar File") + + tar.extractall(path, members, numeric_owner=numeric_owner) + + + safe_extract(tar) os.chdir(cwd) # cleanup os.remove(to_f) diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index a7bd283f3..40c9b19a5 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -16,8 +16,8 @@ def run_mdata_arginfo() -> Argument: # basics def basic_args() -> List[Argument]: - doc_type_map = 'Atom types.' - doc_mass_map = 'Standard atom weights.' + doc_type_map = 'Atom types. Reminder: The elements in param.json, type.raw and data.lmp(when using lammps) should be in the same order.' + doc_mass_map = 'Standard atomic weights (default: "auto"). if one want to use isotopes, or non-standard element names, chemical symbols, or atomic number in the type_map list, please customize the mass_map list instead of using "auto".' doc_use_ele_temp = 'Currently only support fp_style vasp. \n\n\ - 0: no electron temperature. \n\n\ - 1: eletron temperature as frame parameter. \n\n\ @@ -25,7 +25,7 @@ def basic_args() -> List[Argument]: return [ Argument("type_map", list, optional=False, doc=doc_type_map), - Argument("mass_map", list, optional=False, doc=doc_mass_map), + Argument("mass_map", [list, str], optional=True, default="auto", doc=doc_mass_map), Argument("use_ele_temp", int, optional=True, default=0, doc=doc_use_ele_temp), ] @@ -33,8 +33,8 @@ def basic_args() -> List[Argument]: def data_args() -> List[Argument]: doc_init_data_prefix = 'Prefix of initial data directories.' - doc_init_data_sys = 'Directories of initial data. You may use either absolute or relative path here. Systems will be detected recursively in the directories.' - doc_sys_format = 'Format of initial data.' + doc_init_data_sys = 'Paths of initial data. The path can be either a system diretory containing NumPy files or an HDF5 file. You may use either absolute or relative path here. Systems will be detected recursively in the directories or the HDF5 file.' + doc_sys_format = 'Format of sys_configs.' doc_init_batch_size = 'Each number is the batch_size of corresponding system for training in init_data_sys. One recommended rule for setting the sys_batch_size and init_batch_size is that batch_size mutiply number of atoms ot the stucture should be larger than 32. If set to auto, batch size will be 32 divided by number of atoms.' doc_sys_configs_prefix = 'Prefix of sys_configs.' doc_sys_configs = 'Containing directories of structures to be explored in iterations.Wildcard characters are supported here.' @@ -46,7 +46,7 @@ def data_args() -> List[Argument]: Argument("init_data_sys", list, optional=False, doc=doc_init_data_sys), Argument("sys_format", str, optional=True, default='vasp/poscar', doc=doc_sys_format), - Argument("init_batch_size", str, optional=True, + Argument("init_batch_size", [list, str], optional=True, doc=doc_init_batch_size), Argument("sys_configs_prefix", str, optional=True, doc=doc_sys_configs_prefix), @@ -59,11 +59,26 @@ def data_args() -> List[Argument]: def training_args() -> List[Argument]: + """Traning arguments. + + Returns + ------- + list[dargs.Argument] + List of training arguments. + """ doc_numb_models = 'Number of models to be trained in 00.train. 4 is recommend.' doc_training_iter0_model_path = 'The model used to init the first iter training. Number of element should be equal to numb_models.' doc_training_init_model = 'Iteration > 0, the model parameters will be initilized from the model trained at the previous iteration. Iteration == 0, the model parameters will be initialized from training_iter0_model_path.' doc_default_training_param = 'Training parameters for deepmd-kit in 00.train. You can find instructions from here: (https://github.com/deepmodeling/deepmd-kit).' doc_dp_compress = 'Use dp compress to compress the model.' + doc_training_reuse_iter = "The minimal index of iteration that continues training models from old models of last iteration." + doc_reusing = " This option is only adopted when continuing training models from old models. This option will override default parameters." + doc_training_reuse_old_ratio = "The probability proportion of old data during training." + doc_reusing + doc_training_reuse_numb_steps = "Number of training batch." + doc_reusing + doc_training_reuse_start_lr = "The learning rate the start of the training." + doc_reusing + doc_training_reuse_start_pref_e = "The prefactor of energy loss at the start of the training." + doc_reusing + doc_training_reuse_start_pref_f = "The prefactor of force loss at the start of the training." + doc_reusing + doc_model_devi_activation_func = "The activation function in the model. The shape of list should be (N_models, 2), where 2 represents the embedding and fitting network. This option will override default parameters." return [ Argument("numb_models", int, optional=False, doc=doc_numb_models), @@ -75,18 +90,55 @@ def training_args() -> List[Argument]: doc=doc_default_training_param), Argument("dp_compress", bool, optional=True, default=False, doc=doc_dp_compress), + Argument("training_reuse_iter", [None, int], optional=True, doc=doc_training_reuse_iter), + Argument("training_reuse_old_ratio", [None, float], optional=True, doc=doc_training_reuse_old_ratio), + Argument("training_reuse_numb_steps", [None, int], alias=["training_reuse_stop_batch"], optional=True, default=400000, doc=doc_training_reuse_numb_steps), + Argument("training_reuse_start_lr", [None, float], optional=True, default=1e-4, doc=doc_training_reuse_start_lr), + Argument("training_reuse_start_pref_e", [None, float, int], optional=True, default=0.1, doc=doc_training_reuse_start_pref_e), + Argument("training_reuse_start_pref_f", [None, float, int], optional=True, default=100, doc=doc_training_reuse_start_pref_f), + Argument("model_devi_activation_func", [None, list], optional=True, doc=doc_model_devi_activation_func), ] # Exploration +def model_devi_jobs_template_args() -> Argument: + doc_template = ('Give an input file template for the supported engine software adopted in 01.model_devi. ' + 'Through user-defined template, any freedom (function) that is permitted by the engine ' + 'software could be inherited (invoked) in the workflow.') + doc_template_lmp = 'The path to input.lammps template' + doc_template_plm = 'The path to input.plumed template' + + args = [ + Argument("lmp", str, optional=True, doc=doc_template_lmp), + Argument("plm", str, optional=True, doc=doc_template_plm), + ] + return Argument("template", list, args, [], optional=True, repeat=False, doc=doc_template) + + +def model_devi_jobs_rev_mat_args() -> Argument: + doc_rev_mat = ('revise matrix for revising variable(s) defined in the template into the specific values (iteration-resolved).' + ' Values will be broadcasted for all tasks within the iteration invoking this key.') + doc_rev_mat_lmp = 'revise matrix for revising variable(s) defined in the lammps template into the specific values (iteration-resolved).' + doc_rev_mat_plm = 'revise matrix for revising variable(s) defined in the plumed template into specific values(iteration-resolved)' + + args = [ + Argument("lmp", dict, optional=True, doc=doc_rev_mat_lmp), + Argument("plm", dict, optional=True, doc=doc_rev_mat_plm), + ] + return Argument("rev_mat", list, args, [], optional=True, repeat=False, doc=doc_rev_mat) + + def model_devi_jobs_args() -> List[Argument]: # this may be not correct + doc_sys_rev_mat = ('system-resolved revise matrix for revising variable(s) defined in the template into specific values. ' + 'Values should be individually assigned to each system adopted by this iteration, through a dictionary ' + 'where first-level keys are values of sys_idx of this iteration.') doc_sys_idx = 'Systems to be selected as the initial structure of MD and be explored. The index corresponds exactly to the sys_configs.' doc_temps = 'Temperature (K) in MD.' - doc_press = 'Pressure (Bar) in MD.' + doc_press = 'Pressure (Bar) in MD. Required when ensemble is npt.' doc_trj_freq = 'Frequecy of trajectory saved in MD.' - doc_nsteps = 'Running steps of MD.' - doc_ensembles = 'Determining which ensemble used in MD, options include “npt” and “nvt”.' + doc_nsteps = 'Running steps of MD. It is not optional when not using a template.' + doc_ensemble = 'Determining which ensemble used in MD, options include “npt” and “nvt”. It is not optional when not using a template.' doc_neidelay = 'delay building until this many steps since last build.' doc_taut = 'Coupling time of thermostat (ps).' doc_taup = 'Coupling time of barostat (ps).' @@ -96,23 +148,26 @@ def model_devi_jobs_args() -> List[Argument]: doc_model_devi_v_trust_hi = 'Upper bound of virial for the selection. If dict, should be set for each index in sys_idx, respectively. Should be used with DeePMD-kit v2.x.' args = [ + model_devi_jobs_template_args(), + model_devi_jobs_rev_mat_args(), + Argument("sys_rev_mat", dict, optional=True, doc=doc_sys_rev_mat), Argument("sys_idx", list, optional=False, doc=doc_sys_idx), - Argument("temps", list, optional=False, doc=doc_temps), - Argument("press", list, optional=False, doc=doc_press), + Argument("temps", list, optional=True, doc=doc_temps), + Argument("press", list, optional=True, doc=doc_press), Argument("trj_freq", int, optional=False, doc=doc_trj_freq), - Argument("nsteps", int, optional=False, doc=doc_nsteps), - Argument("ensembles", str, optional=False, doc=doc_ensembles), + Argument("nsteps", int, optional=True, doc=doc_nsteps), + Argument("ensemble", str, optional=True, doc=doc_ensemble), Argument("neidelay", int, optional=True, doc=doc_neidelay), Argument("taut", float, optional=True, doc=doc_taut), Argument("taup", float, optional=True, doc=doc_taup), Argument("model_devi_f_trust_lo", [ - float, dict], optional=False, doc=doc_model_devi_f_trust_lo), + float, dict], optional=True, doc=doc_model_devi_f_trust_lo), Argument("model_devi_f_trust_hi", [ - float, dict], optional=False, doc=doc_model_devi_f_trust_hi), + float, dict], optional=True, doc=doc_model_devi_f_trust_hi), Argument("model_devi_v_trust_lo", [ - float, dict], optional=False, doc=doc_model_devi_v_trust_lo), + float, dict], optional=True, doc=doc_model_devi_v_trust_lo), Argument("model_devi_v_trust_hi", [ - float, dict], optional=False, doc=doc_model_devi_v_trust_hi), + float, dict], optional=True, doc=doc_model_devi_v_trust_hi), ] doc_model_devi_jobs = 'Settings for exploration in 01.model_devi. Each dict in the list corresponds to one iteration. The index of model_devi_jobs exactly accord with index of iterations' @@ -136,8 +191,15 @@ def model_devi_lmp_args() -> List[Argument]: doc_model_devi_perc_candi_v = 'See model_devi_adapt_trust_lo.' doc_model_devi_f_avg_relative = 'Normalized the force model deviations by the RMS force magnitude along the trajectory. This key should not be used with use_relative.' doc_model_devi_clean_traj = 'If type of model_devi_clean_traj is bool type then it denote whether to clean traj folders in MD since they are too large. If it is Int type, then the most recent n iterations of traj folders will be retained, others will be removed.' + doc_model_devi_merge_traj = 'If model_devi_merge_traj is set as True, only all.lammpstrj will be generated, instead of lots of small traj files.' doc_model_devi_nopbc = 'Assume open boundary condition in MD simulations.' - doc_model_devi_activation_func = 'Set activation functions for models, length of the list should be the same as numb_models, and two elements in the list of string respectively assign activation functions to the embedding and fitting nets within each model. Backward compatibility: the orginal "list of String" format is still supported, where embedding and fitting nets of one model use the same activation function, and the length of the list should be the same as numb_models.' + doc_model_devi_plumed = '' # looking forward to update + doc_model_devi_plumed_path = '' # looking forward to update + doc_shuffle_poscar = 'Shuffle atoms of each frame before running simulations. The purpose is to sample the element occupation of alloys.' + doc_use_relative = 'Calculate relative force model deviation.' + doc_epsilon = 'The level parameter for computing the relative force model deviation.' + doc_use_relative_v = 'Calculate relative virial model deviation.' + doc_epsilon_v = 'The level parameter for computing the relative virial model deviation.' return [ model_devi_jobs_args(), @@ -150,9 +212,9 @@ def model_devi_lmp_args() -> List[Argument]: Argument("model_devi_f_trust_hi", [ float, list, dict], optional=False, doc=doc_model_devi_f_trust_hi), Argument("model_devi_v_trust_lo", [ - float, list, dict], optional=False, doc=doc_model_devi_v_trust_lo), + float, list, dict], optional=True, default=1e10, doc=doc_model_devi_v_trust_lo), Argument("model_devi_v_trust_hi", [ - float, list, dict], optional=False, doc=doc_model_devi_v_trust_hi), + float, list, dict], optional=True, default=1e10, doc=doc_model_devi_v_trust_hi), Argument("model_devi_adapt_trust_lo", bool, optional=True, doc=doc_model_devi_adapt_trust_lo), Argument("model_devi_numb_candi_f", int, optional=True, @@ -166,18 +228,90 @@ def model_devi_lmp_args() -> List[Argument]: Argument("model_devi_f_avg_relative", bool, optional=True, doc=doc_model_devi_f_avg_relative), Argument("model_devi_clean_traj", [ - bool, int], optional=False, doc=doc_model_devi_clean_traj), - Argument("model_devi_nopbc", bool, optional=False, + bool, int], optional=True, default=True , doc=doc_model_devi_clean_traj), + Argument("model_devi_merge_traj", + bool, optional=True, default=False , doc=doc_model_devi_merge_traj), + Argument("model_devi_nopbc", bool, optional=True, default=False, doc=doc_model_devi_nopbc), - Argument("model_devi_activation_func", list, optional=True, - doc=doc_model_devi_activation_func), + Argument("model_devi_plumed", + bool, optional=True, default=False , doc=doc_model_devi_plumed), + Argument("model_devi_plumed_path", + bool, optional=True, default=False , doc=doc_model_devi_plumed_path), + Argument("shuffle_poscar", bool, optional=True, default=False, doc=doc_shuffle_poscar), + Argument("use_relative", bool, optional=True, default=False, doc=doc_use_relative), + Argument("epsilon", float, optional=True, doc=doc_epsilon), + Argument("use_relative_v", bool, optional=True, default=False, doc=doc_use_relative_v), + Argument("epsilon_v", float, optional=True, doc=doc_epsilon_v), + ] + + +def model_devi_amber_args() -> List[Argument]: + """Amber engine arguments.""" + doc_model_devi_jobs = "List of dicts. The list including the dict for information of each cycle." + doc_sys_idx = "List of ints. List of systems to run." + doc_trj_freq = "Frequency to dump trajectory." + doc_low_level = "Low level method. The value will be filled into mdin file as @qm_theory@." + doc_cutoff = "Cutoff radius for the DPRc model." + doc_parm7_prefix = "The path prefix to AMBER PARM7 files." + doc_parm7 = "List of paths to AMBER PARM7 files. Each file maps to a system." + doc_mdin_prefix = "The path prefix to AMBER mdin template files." + doc_mdin = ("List of paths to AMBER mdin template files. Each files maps to a system. " + "In the template, the following keywords will be replaced by the actual value: " + "`@freq@`: freq to dump trajectory; " + "`@nstlim@`: total time step to run; " + "`@qm_region@`: AMBER mask of the QM region; " + "`@qm_theory@`: The low level QM theory, such as DFTB2; " + "`@qm_charge@`: The total charge of the QM theory, such as -2; " + "`@rcut@`: cutoff radius of the DPRc model; " + "`@GRAPH_FILE0@`, `@GRAPH_FILE1@`, ... : graph files." + ) + doc_qm_region = "List of strings. AMBER mask of the QM region. Each mask maps to a system." + doc_qm_charge = "List of ints. Charge of the QM region. Each charge maps to a system." + doc_nsteps = "List of ints. The number of steps to run. Each number maps to a system." + doc_r = ("3D or 4D list of floats. Constrict values for the enhanced sampling. " + "The first dimension maps to systems. " + "The second dimension maps to confs in each system. The third dimension is the " + "constrict value. It can be a single float for 1D or list of floats for nD.") + doc_disang_prefix = "The path prefix to disang prefix." + doc_disang = ("List of paths to AMBER disang files. Each file maps to a sytem. " + "The keyword RVAL will be replaced by the constrict values, or RVAL1, RVAL2, ... " + "for an nD system.") + doc_model_devi_f_trust_lo = 'Lower bound of forces for the selection. If dict, should be set for each index in sys_idx, respectively.' + doc_model_devi_f_trust_hi = 'Upper bound of forces for the selection. If dict, should be set for each index in sys_idx, respectively.' + + + return [ + # make model devi args + Argument("model_devi_jobs", list, optional=False, repeat=True, doc=doc_model_devi_jobs, sub_fields=[ + Argument("sys_idx", list, optional=False, doc=doc_sys_idx), + Argument("trj_freq", int, optional=False, doc=doc_trj_freq), + ]), + Argument("low_level", str, optional=False, doc=doc_low_level), + Argument("cutoff", float, optional=False, doc=doc_cutoff), + Argument("parm7_prefix", str, optional=True, doc=doc_parm7_prefix), + Argument("parm7", list, optional=False, doc=doc_parm7), + Argument("mdin_prefix", str, optional=True, doc=doc_mdin_prefix), + Argument("mdin", list, optional=False, doc=doc_mdin), + Argument("qm_region", list, optional=False, doc=doc_qm_region), + Argument("qm_charge", list, optional=False, doc=doc_qm_charge), + Argument("nsteps", list, optional=False, doc=doc_nsteps), + Argument("r", list, optional=False, doc=doc_r), + Argument("disang_prefix", str, optional=True, doc=doc_disang_prefix), + Argument("disang", list, optional=False, doc=doc_disang), + # post model devi args + Argument("model_devi_f_trust_lo", [ + float, list, dict], optional=False, doc=doc_model_devi_f_trust_lo), + Argument("model_devi_f_trust_hi", [ + float, list, dict], optional=False, doc=doc_model_devi_f_trust_hi), ] def model_devi_args() -> List[Variant]: doc_model_devi_engine = "Engine for the model deviation task." + doc_amber = "Amber DPRc engine. The command argument in the machine file should be path to sander." return [Variant("model_devi_engine", [ Argument("lammps", dict, model_devi_lmp_args(), doc="LAMMPS"), + Argument("amber", dict, model_devi_amber_args(), doc=doc_amber), ], default_tag="lammps", optional=True, doc=doc_model_devi_engine)] @@ -189,43 +323,106 @@ def fp_style_vasp_args() -> List[Argument]: doc_fp_incar = 'Input file for VASP. INCAR must specify KSPACING and KGAMMA.' doc_fp_aniso_kspacing = 'Set anisotropic kspacing. Usually useful for 1-D or 2-D materials. Only support VASP. If it is setting the KSPACING key in INCAR will be ignored.' doc_cvasp = 'If cvasp is true, DP-GEN will use Custodian to help control VASP calculation.' + doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' + doc_fp_skip_bad_box = 'Skip the configurations that are obviously unreasonable before 02.fp' return [ Argument("fp_pp_path", str, optional=False, doc=doc_fp_pp_path), Argument("fp_pp_files", list, optional=False, doc=doc_fp_pp_files), Argument("fp_incar", str, optional=False, doc=doc_fp_incar), - Argument("fp_aniso_kspacing", list, optional=False, + Argument("fp_aniso_kspacing", list, optional=True, doc=doc_fp_aniso_kspacing), - Argument("cvasp", bool, optional=False, doc=doc_cvasp), + Argument("cvasp", bool, optional=True, doc=doc_cvasp), + Argument("ratio_failed", float, optional=True, + doc=doc_ratio_failed), + Argument("fp_skip_bad_box", str, optional=True, + doc=doc_fp_skip_bad_box), + ] + +# abacus +def fp_style_abacus_args() -> List[Argument]: + doc_fp_pp_path = 'Directory of psuedo-potential or numerical orbital files to be used for 02.fp exists.' + doc_fp_pp_files = 'Psuedo-potential file to be used for 02.fp. Note that the order of elements should correspond to the order in type_map.' + doc_fp_orb_files = 'numerical orbital file to be used for 02.fp when using LCAO basis. Note that the order of elements should correspond to the order in type_map.' + doc_fp_incar = 'Input file for ABACUS. This is optinal but priority over user_fp_params, one can also setting the key and value of INPUT in user_fp_params.' + doc_fp_kpt_file = 'KPT file for ABACUS.' + doc_fp_dpks_descriptor = 'DeePKS descriptor file name. The file should be in pseudopotential directory.' + doc_user_fp_params = 'Set the key and value of INPUT.' + doc_k_points = 'Monkhorst-Pack k-grids setting for generating KPT file of ABACUS' + + return [ + Argument("fp_pp_path", str, optional=False, doc=doc_fp_pp_path), + Argument("fp_pp_files", list, optional=False, doc=doc_fp_pp_files), + Argument("fp_orb_files", list, optional=True, doc=doc_fp_orb_files), + Argument("fp_incar", str, optional=True, doc=doc_fp_incar), + Argument("fp_kpt_file", str, optional=True, doc=doc_fp_kpt_file), + Argument("fp_dpks_descriptor", str, optional=True, doc=doc_fp_dpks_descriptor), + Argument("user_fp_params", dict, optional=True, doc=doc_user_fp_params), + Argument("k_points", list, optional=True, doc=doc_k_points), ] + # gaussian def fp_style_gaussian_args() -> List[Argument]: - doc_keywords = 'Keywords for Gaussian input.' - doc_multiplicity = 'Spin multiplicity for Gaussian input. If set to auto, the spin multiplicity will be detected automatically. If set to frag, the "fragment=N" method will be used.' + """Gaussian fp style arguments. + + Returns + ------- + list[dargs.Argument] + list of Gaussian fp style arguments + """ + doc_keywords = 'Keywords for Gaussian input, e.g. force b3lyp/6-31g**. If a list, run multiple steps.' + doc_multiplicity = ('Spin multiplicity for Gaussian input. If `auto`, multiplicity will be detected automatically, ' + 'with the following rules: when fragment_guesses=True, multiplicity will +1 for each radical, ' + 'and +2 for each oxygen molecule; when fragment_guesses=False, multiplicity will be 1 or 2, ' + 'but +2 for each oxygen molecule.') doc_nproc = 'The number of processors for Gaussian input.' + doc_charge = 'Molecule charge. Only used when charge is not provided by the system.' + doc_fragment_guesses = 'Initial guess generated from fragment guesses. If True, `multiplicity` should be `auto`.' + doc_basis_set = 'Custom basis set.' + doc_keywords_high_multiplicity = ('Keywords for points with multiple raicals. `multiplicity` should be `auto`. ' + 'If not set, fallback to normal keywords.') + args = [ - Argument("keywords", [str or list], + Argument("keywords", [str, list], optional=False, doc=doc_keywords), - Argument("multiplicity", [int or str], - optional=False, doc=doc_multiplicity), + Argument("multiplicity", [int, str], + optional=True, default="auto", doc=doc_multiplicity), Argument("nproc", int, optional=False, doc=doc_nproc), + Argument("charge", int, optional=True, default=0, doc=doc_charge), + Argument("fragment_guesses", bool, optional=True, default=False, doc=doc_fragment_guesses), + Argument("basis_set", str, optional=True, doc=doc_basis_set), + Argument("keywords_high_multiplicity", str, optional=True, doc=doc_keywords_high_multiplicity), ] - doc_use_clusters = 'If set to true, clusters will be taken instead of the whole system. This option does not work with DeePMD-kit 0.x.' - doc_cluster_cutoff = 'The cutoff radius of clusters if use_clusters is set to true.' + doc_use_clusters = 'If set to true, clusters will be taken instead of the whole system.' + doc_cluster_cutoff = ('The soft cutoff radius of clusters if `use_clusters` is set to true. Molecules will be taken ' + 'as whole even if part of atoms is out of the cluster. Use `cluster_cutoff_hard` to only ' + 'take atoms within the hard cutoff radius.') + doc_cluster_cutoff_hard = ('The hard cutoff radius of clusters if `use_clusters` is set to true. Outside the hard cutoff radius, ' + 'atoms will not be taken even if they are in a molecule where some atoms are within the cutoff radius.') + doc_cluster_minify = ('If enabled, when an atom within the soft cutoff radius connects a single bond with ' + 'a non-hydrogen atom out of the soft cutoff radius, the outer atom will be replaced by a ' + 'hydrogen atom. When the outer atom is a hydrogen atom, the outer atom will be ' + 'kept. In this case, other atoms out of the soft cutoff radius will be removed.') doc_fp_params_gaussian = 'Parameters for Gaussian calculation.' + doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' return [ Argument("use_clusters", bool, optional=True, default=False, doc=doc_use_clusters), Argument("cluster_cutoff", float, optional=True, doc=doc_cluster_cutoff), + Argument("cluster_cutoff_hard", float, optional=True, doc=doc_cluster_cutoff_hard), + Argument("cluster_minify", bool, optional=True, default=False, doc=doc_cluster_minify), Argument("fp_params", dict, args, [], optional=False, doc=doc_fp_params_gaussian), + Argument("ratio_failed", float, optional=True, + doc=doc_ratio_failed), ] + # siesta def fp_style_siesta_args() -> List[Argument]: doc_ecut = 'Define the plane wave cutoff for grid.' @@ -233,12 +430,14 @@ def fp_style_siesta_args() -> List[Argument]: doc_kspacing = 'Sample factor in Brillouin zones.' doc_mixingweight = 'Proportion a of output Density Matrix to be used for the input Density Matrix of next SCF cycle (linear mixing).' doc_NumberPulay = 'Controls the Pulay convergence accelerator.' + doc_fp_pp_path = 'Directory of psuedo-potential or numerical orbital files to be used for 02.fp exists.' + doc_fp_pp_files = 'Psuedo-potential file to be used for 02.fp. Note that the order of elements should correspond to the order in type_map.' args = [ Argument("ecut", int, optional=False, doc=doc_ecut), Argument("ediff", float, optional=False, doc=doc_ediff), Argument("kspacing", float, optional=False, doc=doc_kspacing), - Argument("mixingweight", float, optional=False, doc=doc_mixingweight), + Argument("mixingWeight", float, optional=False, doc=doc_mixingweight), Argument("NumberPulay", int, optional=False, doc=doc_NumberPulay), ] @@ -247,11 +446,13 @@ def fp_style_siesta_args() -> List[Argument]: doc_fp_params_siesta = 'Parameters for siesta calculation.' return [ - Argument("use_clusters", bool, optional=False, doc=doc_use_clusters), + Argument("use_clusters", bool, optional=True, doc=doc_use_clusters), Argument("cluster_cutoff", float, - optional=False, doc=doc_cluster_cutoff), + optional=True, doc=doc_cluster_cutoff), Argument("fp_params", dict, args, [], optional=False, doc=doc_fp_params_siesta), + Argument("fp_pp_path", str, optional=False, doc=doc_fp_pp_path), + Argument("fp_pp_files", list, optional=False, doc=doc_fp_pp_files), ] # cp2k @@ -260,34 +461,71 @@ def fp_style_siesta_args() -> List[Argument]: def fp_style_cp2k_args() -> List[Argument]: doc_user_fp_params = 'Parameters for cp2k calculation. find detail in manual.cp2k.org. only the kind section must be set before use. we assume that you have basic knowledge for cp2k input.' doc_external_input_path = 'Conflict with key:user_fp_params, use the template input provided by user, some rules should be followed, read the following text in detail.' + doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' return [ - Argument("user_fp_params", dict, optional=False, - doc=doc_user_fp_params), - Argument("external_input_path", str, optional=False, + Argument("user_fp_params", dict, optional=True, + doc=doc_user_fp_params, alias=["fp_params"]), + Argument("external_input_path", str, optional=True, doc=doc_external_input_path), + Argument("ratio_failed", float, optional=True, + doc=doc_ratio_failed), + ] + + +def fp_style_amber_diff_args() -> List[Argument]: + """Arguments for FP style amber/diff. + + Returns + ------- + list[dargs.Argument] + list of Gaussian fp style arguments + """ + doc_fp_params_gaussian = 'Parameters for FP calculation.' + doc_high_level = "High level method. The value will be filled into mdin template as @qm_theory@." + doc_high_level_mdin = ("Path to high-level AMBER mdin template file. %qm_theory%, %qm_region%, " + "and %qm_charge% will be replaced.") + doc_low_level_mdin = ("Path to low-level AMBER mdin template file. %qm_theory%, %qm_region%, " + "and %qm_charge% will be replaced.") + return [ + Argument("high_level", str, optional=False, doc=doc_high_level), + Argument("fp_params", dict, + optional=False, doc=doc_fp_params_gaussian, + sub_fields=[ + Argument("high_level_mdin", str, optional=False, doc=doc_high_level_mdin), + Argument("low_level_mdin", str, optional=False, doc=doc_low_level_mdin), + ]), ] def fp_style_variant_type_args() -> Variant: doc_fp_style = 'Software for First Principles.' + doc_amber_diff = ('Amber/diff style for DPRc models. Note: this fp style ' + 'only supports to be used with model_devi_engine `amber`, ' + 'where some arguments are reused. ' + 'The command argument in the machine file should be path to sander. ' + 'One should also install dpamber and make it visible in the PATH.') return Variant("fp_style", [Argument("vasp", dict, fp_style_vasp_args()), Argument("gaussian", dict, fp_style_gaussian_args()), Argument("siesta", dict, fp_style_siesta_args()), - Argument("cp2k", dict, fp_style_cp2k_args())], + Argument("cp2k", dict, fp_style_cp2k_args()), + Argument("abacus", dict, fp_style_abacus_args()), + Argument("amber/diff", dict, fp_style_amber_diff_args(), doc=doc_amber_diff), + ], optional=False, doc=doc_fp_style) def fp_args() -> List[Argument]: - doc_fp_task_max = 'Maximum of structures to be calculated in 02.fp of each iteration.' - doc_fp_task_min = 'Minimum of structures to be calculated in 02.fp of each iteration.' + doc_fp_task_max = 'Maximum number of structures to be calculated in each system in 02.fp of each iteration.' + doc_fp_task_min = 'Minimum number of structures to be calculated in each system in 02.fp of each iteration.' doc_fp_accurate_threshold = 'If the accurate ratio is larger than this number, no fp calculation will be performed, i.e. fp_task_max = 0.' doc_fp_accurate_soft_threshold = 'If the accurate ratio is between this number and fp_accurate_threshold, the fp_task_max linearly decays to zero.' doc_fp_cluster_vacuum = 'If the vacuum size is smaller than this value, this cluster will not be choosen for labeling.' + doc_detailed_report_make_fp = 'If set to true, detailed report will be generated for each iteration.' return [ Argument("fp_task_max", int, optional=False, doc=doc_fp_task_max), @@ -298,6 +536,7 @@ def fp_args() -> List[Argument]: optional=True, doc=doc_fp_accurate_soft_threshold), Argument("fp_cluster_vacuum", float, optional=True, doc=doc_fp_cluster_vacuum), + Argument("detailed_report_make_fp", bool, optional=True, default=True, doc=doc_detailed_report_make_fp), ] diff --git a/dpgen/generator/lib/abacus_scf.py b/dpgen/generator/lib/abacus_scf.py index 1a9882979..3c255b867 100644 --- a/dpgen/generator/lib/abacus_scf.py +++ b/dpgen/generator/lib/abacus_scf.py @@ -1,6 +1,6 @@ import numpy as np from dpdata.abacus.scf import get_cell, get_coords -from dpgen.auto_test.lib.vasp import reciprocal_box +from dpgen.auto_test.lib import vasp import os bohr2ang = 0.52917721067 def make_abacus_scf_kpt(fp_params): @@ -21,69 +21,98 @@ def make_abacus_scf_input(fp_params): ret = "INPUT_PARAMETERS\n" ret += "calculation scf\n" for key in fp_params: - if key == 'ntype': + if key == "ntype": + fp_params["ntype"] = int(fp_params["ntype"]) assert(fp_params['ntype'] >= 0 and type(fp_params["ntype"]) == int), "'ntype' should be a positive integer." ret += "ntype %d\n" % fp_params['ntype'] #ret += "pseudo_dir ./\n" elif key == "ecutwfc": + fp_params["ecutwfc"] = float(fp_params["ecutwfc"]) assert(fp_params["ecutwfc"] >= 0) , "'ntype' should be non-negative." ret += "ecutwfc %f\n" % fp_params["ecutwfc"] - elif key == "dr2": - ret += "dr2 %e\n" % fp_params["dr2"] - elif key == "niter": - assert(fp_params['niter'] >= 0 and type(fp_params["niter"])== int), "'niter' should be a positive integer." - ret += "niter %d\n" % fp_params["niter"] + elif key == "kspacing": + fp_params["kspacing"] = float(fp_params["kspacing"]) + assert(fp_params["kspacing"] >= 0) , "'ntype' should be non-negative." + ret += "kspacing %f\n" % fp_params["kspacing"] + elif key == "scf_thr": + fp_params["scf_thr"] = float(fp_params["scf_thr"]) + ret += "scf_thr %e\n" % fp_params["scf_thr"] + elif key == "scf_nmax": + fp_params["scf_nmax"] = int(fp_params["scf_nmax"]) + assert(fp_params['scf_nmax'] >= 0 and type(fp_params["scf_nmax"])== int), "'scf_nmax' should be a positive integer." + ret += "scf_nmax %d\n" % fp_params["scf_nmax"] elif key == "basis_type": assert(fp_params["basis_type"] in ["pw", "lcao", "lcao_in_pw"]) , "'basis_type' must in 'pw', 'lcao' or 'lcao_in_pw'." ret+= "basis_type %s\n" % fp_params["basis_type"] elif key == "dft_functional": ret += "dft_functional %s\n" % fp_params["dft_functional"] elif key == "gamma_only": - #assert(fp_params["gamma_only"] ==1 ) , "'gamma_only' should be 1. Multi-k algorithm will be supported after the KPT generator is completed." + if type(fp_params["gamma_only"])==str: + fp_params["gamma_only"] = int(eval(fp_params["gamma_only"])) + assert(fp_params["gamma_only"] == 0 or fp_params["gamma_only"] == 1), "'gamma_only' should be either 0 or 1." ret+= "gamma_only %d\n" % fp_params["gamma_only"] elif key == "mixing_type": assert(fp_params["mixing_type"] in ["plain", "kerker", "pulay", "pulay-kerker", "broyden"]) ret += "mixing_type %s\n" % fp_params["mixing_type"] elif key == "mixing_beta": + fp_params["mixing_beta"] = float(fp_params["mixing_beta"]) assert(fp_params["mixing_beta"] >= 0 and fp_params["mixing_beta"] < 1), "'mixing_beta' should between 0 and 1." ret += "mixing_beta %f\n" % fp_params["mixing_beta"] elif key == "symmetry": + if type(fp_params["symmetry"])==str: + fp_params["symmetry"] = int(eval(fp_params["symmetry"])) assert(fp_params["symmetry"] == 0 or fp_params["symmetry"] == 1), "'symmetry' should be either 0 or 1." ret += "symmetry %d\n" % fp_params["symmetry"] elif key == "nbands": + fp_params["nbands"] = int(fp_params["nbands"]) assert(fp_params["nbands"] > 0 and type(fp_params["nbands"]) == int), "'nbands' should be a positive integer." ret += "nbands %d\n" % fp_params["nbands"] elif key == "nspin": + fp_params["nspin"] = int(fp_params["nspin"]) assert(fp_params["nspin"] == 1 or fp_params["nspin"] == 2 or fp_params["nspin"] == 4), "'nspin' can anly take 1, 2 or 4" ret += "nspin %d\n" % fp_params["nspin"] elif key == "ks_solver": assert(fp_params["ks_solver"] in ["cg", "dav", "lapack", "genelpa", "hpseps", "scalapack_gvx"]), "'ks_sover' should in 'cgx', 'dav', 'lapack', 'genelpa', 'hpseps', 'scalapack_gvx'." ret += "ks_solver %s\n" % fp_params["ks_solver"] - elif key == "smearing": - assert(fp_params["smearing"] in ["gaussian", "fd", "fixed", "mp", "mp2", "mv"]), "'smearing' should in 'gaussian', 'fd', 'fixed', 'mp', 'mp2', 'mv'. " - ret += "smearing %s\n" % fp_params["smearing"] - elif key == "sigma": - assert(fp_params["sigma"] >= 0), "'sigma' should be non-negative." - ret += "sigma %f\n" % fp_params["sigma"] - elif key == "force": - assert(fp_params["force"] == 0 or fp_params["force"] == 1), "'force' should be either 0 or 1." - ret += "force %d\n" % fp_params["force"] - elif key == "stress": - assert(fp_params["stress"] == 0 or fp_params["stress"] == 1), "'stress' should be either 0 or 1." - ret += "stress %d\n" % fp_params["stress"] + elif key == "smearing_method": + assert(fp_params["smearing_method"] in ["gauss","gaussian", "fd", "fixed", "mp", "mp2", "mv"]), "'smearing_method' should in 'gauss', 'gaussian', 'fd', 'fixed', 'mp', 'mp2', 'mv'. " + ret += "smearing_method %s\n" % fp_params["smearing_method"] + elif key == "smearing_sigma": + fp_params["smearing_sigma"] = float(fp_params["smearing_sigma"]) + assert(fp_params["smearing_sigma"] >= 0), "'smearing_sigma' should be non-negative." + ret += "smearing_sigma %f\n" % fp_params["smearing_sigma"] + elif key == "cal_force": + if type(fp_params["cal_force"])==str: + fp_params["cal_force"] = int(eval(fp_params["cal_force"])) + assert(fp_params["cal_force"] == 0 or fp_params["cal_force"] == 1), "'cal_force' should be either 0 or 1." + ret += "cal_force %d\n" % fp_params["cal_force"] + elif key == "cal_stress": + if type(fp_params["cal_stress"])==str: + fp_params["cal_stress"] = int(eval(fp_params["cal_stress"])) + assert(fp_params["cal_stress"] == 0 or fp_params["cal_stress"] == 1), "'cal_stress' should be either 0 or 1." + ret += "cal_stress %d\n" % fp_params["cal_stress"] #paras for deepks elif key == "deepks_out_labels": + if type(fp_params["deepks_out_labels"])==str: + fp_params["deepks_out_labels"] = int(eval(fp_params["deepks_out_labels"])) assert(fp_params["deepks_out_labels"] == 0 or fp_params["deepks_out_labels"] == 1), "'deepks_out_labels' should be either 0 or 1." ret += "deepks_out_labels %d\n" % fp_params["deepks_out_labels"] elif key == "deepks_descriptor_lmax": + fp_params["deepks_descriptor_lmax"] = int(fp_params["deepks_descriptor_lmax"]) assert(fp_params["deepks_descriptor_lmax"] >= 0), "'deepks_descriptor_lmax' should be a positive integer." ret += "deepks_descriptor_lmax %d\n" % fp_params["deepks_descriptor_lmax"] elif key == "deepks_scf": + if type(fp_params["deepks_scf"])==str: + fp_params["deepks_scf"] = int(eval(fp_params["deepks_scf"])) assert(fp_params["deepks_scf"] == 0 or fp_params["deepks_scf"] == 1), "'deepks_scf' should be either 0 or 1." ret += "deepks_scf %d\n" % fp_params["deepks_scf"] elif key == "deepks_model": ret += "deepks_model %s\n" % fp_params["deepks_model"] - elif key != "k_points": # "k_points key is used to generate KPT file." + elif key[0] == "_": + pass + elif key == "calculation": + pass + else: ret += "%s %s\n" % (key, str(fp_params[key])) return ret @@ -148,11 +177,12 @@ def get_abacus_input_parameters(INPUT): inlines = fp.read().split("\n") input_parameters = {} for line in inlines: - if line.split() == [] or len(line.split()) < 2 : + if line.split() == [] or len(line.split()) < 2 or line[0] in ['#']: continue parameter_name = line.split()[0] parameter_value = line.split()[1] input_parameters[parameter_name] = parameter_value + fp.close() return input_parameters def get_mass_from_STRU(geometry_inlines, inlines, atom_names): @@ -179,12 +209,15 @@ def get_mass_from_STRU(geometry_inlines, inlines, atom_names): return mass_list, pp_file_list def get_natoms_from_stru(geometry_inlines): - key_words_list = ["ATOMIC_SPECIES", "NUMERICAL_ORBITAL", "LATTICE_CONSTANT", "LATTICE_VECTORS", "ATOMIC_POSITIONS"] + key_words_list = ["ATOMIC_SPECIES", "NUMERICAL_ORBITAL", "LATTICE_CONSTANT", "LATTICE_VECTORS", "ATOMIC_POSITIONS","NUMERICAL_DESCRIPTOR"] keyword_sequence = [] keyword_line_index = [] atom_names = [] atom_numbs = [] - for iline, line in enumerate(geometry_inlines): + tmp_line = [] + for i in geometry_inlines: + if i.strip() != '': tmp_line.append(i) + for iline, line in enumerate(tmp_line): if line.split() == []: continue have_key_word = False @@ -194,13 +227,13 @@ def get_natoms_from_stru(geometry_inlines): keyword_line_index.append(iline) assert(len(keyword_line_index) == len(keyword_sequence)) assert(len(keyword_sequence) > 0) - keyword_line_index.append(len(geometry_inlines)) + keyword_line_index.append(len(tmp_line)) for idx, keyword in enumerate(keyword_sequence): if keyword == "ATOMIC_POSITIONS": iline = keyword_line_index[idx]+2 while iline < keyword_line_index[idx+1]-1: - atom_names.append(geometry_inlines[iline].split()[0]) - atom_numbs.append(int(geometry_inlines[iline+2].split()[0])) + atom_names.append(tmp_line[iline].split()[0]) + atom_numbs.append(int(tmp_line[iline+2].split()[0])) iline += 3+atom_numbs[-1] return atom_names, atom_numbs @@ -278,7 +311,7 @@ def make_kspacing_kpoints_stru(stru, kspacing) : if type(kspacing) is not list: kspacing = [kspacing, kspacing, kspacing] box = stru['cells'] - rbox = reciprocal_box(box) + rbox = vasp.reciprocal_box(box) kpoints = [max(1,(np.ceil(2 * np.pi * np.linalg.norm(ii) / ks).astype(int))) for ii,ks in zip(rbox,kspacing)] kpoints += [0, 0, 0] return kpoints @@ -286,4 +319,4 @@ def make_kspacing_kpoints_stru(stru, kspacing) : if __name__ == "__main__": fp_params = {"k_points": [1, 1, 1, 0, 0, 0]} ret = make_abacus_scf_kpt(fp_params) - print(ret) \ No newline at end of file + print(ret) diff --git a/dpgen/generator/lib/calypso_check_outcar.py b/dpgen/generator/lib/calypso_check_outcar.py index c07a00590..5e9b8490b 100644 --- a/dpgen/generator/lib/calypso_check_outcar.py +++ b/dpgen/generator/lib/calypso_check_outcar.py @@ -1,107 +1,104 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -import numpy as np -import os,sys,glob,time -from deepmd.calculator import DP -from ase.io import read +import numpy as np +import os,sys,glob,time +from deepmd.calculator import DP +from ase.io import read ''' check if structure optimization worked well if not, this script will generate a fake outcar ''' - -def Get_Element_Num(elements): + +def Get_Element_Num(elements): '''Using the Atoms.symples to Know Element&Num''' - element = [] - ele = {} - element.append(elements[0]) - for x in elements: - if x not in element : - element.append(x) - for x in element: - ele[x] = elements.count(x) - return element, ele - -def Write_Contcar(element, ele, lat, pos): - '''Write CONTCAR''' - f = open('CONTCAR','w') - f.write('ASE-DPKit-FAILED-nan\n') - f.write('1.0\n') - for i in range(3): - f.write('%15.10f %15.10f %15.10f\n' % tuple(lat[i])) - for x in element: - f.write(x + ' ') - f.write('\n') - for x in element: - f.write(str(ele[x]) + ' ') - f.write('\n') - f.write('Direct\n') - na = sum(ele.values()) - dpos = np.dot(pos,np.linalg.inv(lat)) - for i in range(na): - f.write('%15.10f %15.10f %15.10f\n' % tuple(dpos[i])) - -def Write_Outcar(element, ele, volume, lat, pos, ene, force, stress,pstress): - '''Write OUTCAR''' - f = open('OUTCAR','w') - for x in element: - f.write('VRHFIN =' + str(x) + '\n') - f.write('ions per type =') - for x in element: - f.write('%5d' % ele[x]) - #f.write('\nvolume of cell :\n') + element = [] + ele = {} + element.append(elements[0]) + for x in elements: + if x not in element : + element.append(x) + for x in element: + ele[x] = elements.count(x) + return element, ele + +def Write_Contcar(element, ele, lat, pos): + '''Write CONTCAR''' + f = open('CONTCAR','w') + f.write('ASE-DPKit-FAILED-nan\n') + f.write('1.0\n') + for i in range(3): + f.write('%15.10f %15.10f %15.10f\n' % tuple(lat[i])) + for x in element: + f.write(x + ' ') + f.write('\n') + for x in element: + f.write(str(ele[x]) + ' ') + f.write('\n') + f.write('Direct\n') + na = sum(ele.values()) + dpos = np.dot(pos,np.linalg.inv(lat)) + for i in range(na): + f.write('%15.10f %15.10f %15.10f\n' % tuple(dpos[i])) + +def Write_Outcar(element, ele, volume, lat, pos, ene, force, stress,pstress): + '''Write OUTCAR''' + f = open('OUTCAR','w') + for x in element: + f.write('VRHFIN =' + str(x) + '\n') + f.write('ions per type =') + for x in element: + f.write('%5d' % ele[x]) f.write('\nDirection XX YY ZZ XY YZ ZX\n') - f.write('in kB') - f.write('%15.6f' % stress[0]) - f.write('%15.6f' % stress[1]) - f.write('%15.6f' % stress[2]) - f.write('%15.6f' % stress[3]) - f.write('%15.6f' % stress[4]) - f.write('%15.6f' % stress[5]) - f.write('\n') - ext_pressure = np.sum(stress[0] + stress[1] + stress[2])/3.0 - pstress + f.write('in kB') + f.write('%15.6f' % stress[0]) + f.write('%15.6f' % stress[1]) + f.write('%15.6f' % stress[2]) + f.write('%15.6f' % stress[3]) + f.write('%15.6f' % stress[4]) + f.write('%15.6f' % stress[5]) + f.write('\n') + ext_pressure = np.sum(stress[0] + stress[1] + stress[2])/3.0 - pstress f.write('external pressure = %20.6f kB Pullay stress = %20.6f kB\n'% (ext_pressure, pstress)) - f.write('volume of cell : %20.6f\n' % volume) - f.write('direct lattice vectors\n') - for i in range(3): - f.write('%10.6f %10.6f %10.6f\n' % tuple(lat[i])) - f.write('POSITION TOTAL-FORCE(eV/Angst)\n') - f.write('-------------------------------------------------------------------\n') - na = sum(ele.values()) - for i in range(na): - f.write('%15.6f %15.6f %15.6f' % tuple(pos[i])) - f.write('%15.6f %15.6f %15.6f\n' % tuple(force[i])) - f.write('-------------------------------------------------------------------\n') - f.write('energy without entropy= %20.6f %20.6f\n' % (ene, ene)) - enthalpy = ene + pstress * volume / 1602.17733 - f.write('enthalpy is TOTEN = %20.6f %20.6f\n' % (enthalpy, enthalpy)) - -def check(): - - from deepmd.calculator import DP - from ase.io import read - model_path = sys.argv[1] - Model_List = glob.glob('%s/graph*pb'%model_path) - calc = DP(model='%s'%(Model_List[0])) # init the model before iteration - - to_be_opti = read('POSCAR') - to_be_opti.calc = calc - # --------------------------------- - # for failed outcar - atoms_symbols_f = to_be_opti.get_chemical_symbols() - element_f, ele_f = Get_Element_Num(atoms_symbols_f) - atoms_vol_f = to_be_opti.get_volume() - atoms_stress_f = to_be_opti.get_stress() - atoms_stress_f = atoms_stress_f/(0.01*0.6242) - atoms_lat_f = to_be_opti.cell - atoms_pos_f = to_be_opti.positions - atoms_force_f = to_be_opti.get_forces() - atoms_ene_f = 610612509 - # --------------------------------- - Write_Contcar(element_f, ele_f, atoms_lat_f, atoms_pos_f) + f.write('volume of cell : %20.6f\n' % volume) + f.write('direct lattice vectors\n') + for i in range(3): + f.write('%10.6f %10.6f %10.6f\n' % tuple(lat[i])) + f.write('POSITION TOTAL-FORCE(eV/Angst)\n') + f.write('-------------------------------------------------------------------\n') + na = sum(ele.values()) + for i in range(na): + f.write('%15.6f %15.6f %15.6f' % tuple(pos[i])) + f.write('%15.6f %15.6f %15.6f\n' % tuple(force[i])) + f.write('-------------------------------------------------------------------\n') + f.write('energy without entropy= %20.6f %20.6f\n' % (ene, ene)) + enthalpy = ene + pstress * volume / 1602.17733 + f.write('enthalpy is TOTEN = %20.6f %20.6f\n' % (enthalpy, enthalpy)) + +def check(): + + from deepmd.calculator import DP + from ase.io import read + calc = DP(model='../graph.000.pb') # init the model before iteration + + to_be_opti = read('POSCAR') + to_be_opti.calc = calc + # --------------------------------- + # for failed outcar + atoms_symbols_f = to_be_opti.get_chemical_symbols() + element_f, ele_f = Get_Element_Num(atoms_symbols_f) + atoms_vol_f = to_be_opti.get_volume() + atoms_stress_f = to_be_opti.get_stress() + atoms_stress_f = atoms_stress_f/(0.01*0.6242) + atoms_lat_f = to_be_opti.cell + atoms_pos_f = to_be_opti.positions + atoms_force_f = to_be_opti.get_forces() + atoms_ene_f = 610612509 + # --------------------------------- + Write_Contcar(element_f, ele_f, atoms_lat_f, atoms_pos_f) Write_Outcar(element_f, ele_f, atoms_vol_f, atoms_lat_f, atoms_pos_f,atoms_ene_f, atoms_force_f, atoms_stress_f * -10.0, 0) -cwd = os.getcwd() -if not os.path.exists(os.path.join(cwd,'OUTCAR')): - check() +cwd = os.getcwd() +if not os.path.exists(os.path.join(cwd,'OUTCAR')): + check() diff --git a/dpgen/generator/lib/calypso_run_model_devi.py b/dpgen/generator/lib/calypso_run_model_devi.py index c4d5b5f27..95f7e7d37 100644 --- a/dpgen/generator/lib/calypso_run_model_devi.py +++ b/dpgen/generator/lib/calypso_run_model_devi.py @@ -70,9 +70,12 @@ def Modd(all_models,type_map): pdata.to_vasp_poscar(os.path.join(put_poscar,'%s.poscar'%str(index))) nopbc = pdata.nopbc coord = pdata.data['coords'] - cell = pdata.data['cells'] + cell = pdata.data['cells'] if not nopbc else None atom_types = pdata.data['atom_types'] - devi = calc_model_devi(coord,cell,atom_types,graphs,nopbc=nopbc) + try: + devi = calc_model_devi(coord,cell,atom_types,graphs,nopbc=nopbc) + except TypeError: + devi = calc_model_devi(coord,cell,atom_types,graphs) # ------------------------------------------------------------------------------------ # append min-distance in devi list dis = pdata.to_ase_structure()[0].get_all_distances(mic=True) diff --git a/dpgen/generator/lib/calypso_run_opt.py b/dpgen/generator/lib/calypso_run_opt.py index 3344d0f37..dc84864fd 100644 --- a/dpgen/generator/lib/calypso_run_opt.py +++ b/dpgen/generator/lib/calypso_run_opt.py @@ -1,88 +1,82 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -import os,sys,glob,time -import numpy as np -from ase.io import read -from ase.optimize import BFGS,QuasiNewton,LBFGS +import os,sys,glob,time +import numpy as np +from ase.io import read +from ase.optimize import BFGS,QuasiNewton,LBFGS from ase.constraints import UnitCellFilter, ExpCellFilter -from deepmd.calculator import DP +from deepmd.calculator import DP ''' structure optimization with DP model and ASE PSTRESS and fmax should exist in input.dat ''' - -def Get_Element_Num(elements): - '''Using the Atoms.symples to Know Element&Num''' - element = [] - ele = {} - element.append(elements[0]) - for x in elements: - if x not in element : - element.append(x) - for x in element: - ele[x] = elements.count(x) - return element, ele - -def Write_Contcar(element, ele, lat, pos): - '''Write CONTCAR''' - f = open('CONTCAR','w') - f.write('ASE-DPKit-Optimization\n') - f.write('1.0\n') - for i in range(3): - f.write('%15.10f %15.10f %15.10f\n' % tuple(lat[i])) - for x in element: - f.write(x + ' ') - f.write('\n') - for x in element: - f.write(str(ele[x]) + ' ') - f.write('\n') - f.write('Direct\n') - na = sum(ele.values()) - dpos = np.dot(pos,np.linalg.inv(lat)) - for i in range(na): - f.write('%15.10f %15.10f %15.10f\n' % tuple(dpos[i])) - -def Write_Outcar(element, ele, volume, lat, pos, ene, force, stress,pstress): - '''Write OUTCAR''' - f = open('OUTCAR','w') - for x in element: - f.write('VRHFIN =' + str(x) + '\n') - f.write('ions per type =') - for x in element: - f.write('%5d' % ele[x]) - #f.write('\nvolume of cell :\n') + +def Get_Element_Num(elements): + '''Using the Atoms.symples to Know Element&Num''' + element = [] + ele = {} + element.append(elements[0]) + for x in elements: + if x not in element : + element.append(x) + for x in element: + ele[x] = elements.count(x) + return element, ele + +def Write_Contcar(element, ele, lat, pos): + '''Write CONTCAR''' + f = open('CONTCAR','w') + f.write('ASE-DPKit-Optimization\n') + f.write('1.0\n') + for i in range(3): + f.write('%15.10f %15.10f %15.10f\n' % tuple(lat[i])) + for x in element: + f.write(x + ' ') + f.write('\n') + for x in element: + f.write(str(ele[x]) + ' ') + f.write('\n') + f.write('Direct\n') + na = sum(ele.values()) + dpos = np.dot(pos,np.linalg.inv(lat)) + for i in range(na): + f.write('%15.10f %15.10f %15.10f\n' % tuple(dpos[i])) + +def Write_Outcar(element, ele, volume, lat, pos, ene, force, stress,pstress): + '''Write OUTCAR''' + f = open('OUTCAR','w') + for x in element: + f.write('VRHFIN =' + str(x) + '\n') + f.write('ions per type =') + for x in element: + f.write('%5d' % ele[x]) f.write('\nDirection XX YY ZZ XY YZ ZX\n') - f.write('in kB') - f.write('%15.6f' % stress[0]) - f.write('%15.6f' % stress[1]) - f.write('%15.6f' % stress[2]) - f.write('%15.6f' % stress[3]) - f.write('%15.6f' % stress[4]) - f.write('%15.6f' % stress[5]) - f.write('\n') - ext_pressure = np.sum(stress[0] + stress[1] + stress[2])/3.0 - pstress + f.write('in kB') + f.write('%15.6f' % stress[0]) + f.write('%15.6f' % stress[1]) + f.write('%15.6f' % stress[2]) + f.write('%15.6f' % stress[3]) + f.write('%15.6f' % stress[4]) + f.write('%15.6f' % stress[5]) + f.write('\n') + ext_pressure = np.sum(stress[0] + stress[1] + stress[2])/3.0 - pstress f.write('external pressure = %20.6f kB Pullay stress = %20.6f kB\n'% (ext_pressure, pstress)) - f.write('volume of cell : %20.6f\n' % volume) - f.write('direct lattice vectors\n') - for i in range(3): - f.write('%10.6f %10.6f %10.6f\n' % tuple(lat[i])) + f.write('volume of cell : %20.6f\n' % volume) + f.write('direct lattice vectors\n') + for i in range(3): + f.write('%10.6f %10.6f %10.6f\n' % tuple(lat[i])) f.write('POSITION TOTAL-FORCE(eV/Angst)\n') - f.write('-------------------------------------------------------------------\n') - na = sum(ele.values()) - for i in range(na): - f.write('%15.6f %15.6f %15.6f' % tuple(pos[i])) - f.write('%15.6f %15.6f %15.6f\n' % tuple(force[i])) - f.write('-------------------------------------------------------------------\n') - f.write('energy without entropy= %20.6f %20.6f\n' % (ene, ene/na)) - enthalpy = ene + pstress * volume / 1602.17733 - f.write('enthalpy is TOTEN = %20.6f %20.6f\n' % (enthalpy, enthalpy/na)) - -def Write_calylog(templog): - '''For Write Evolve Structures Log into caly.log''' - f = open('opt.log','a+') - f.write(templog+'\n') - f.close() + f.write('-------------------------------------------------------------------\n') + na = sum(ele.values()) + for i in range(na): + f.write('%15.6f %15.6f %15.6f' % tuple(pos[i])) + f.write('%15.6f %15.6f %15.6f\n' % tuple(force[i])) + f.write('-------------------------------------------------------------------\n') + f.write('energy without entropy= %20.6f %20.6f\n' % (ene, ene/na)) + enthalpy = ene + pstress * volume / 1602.17733 + f.write('enthalpy is TOTEN = %20.6f %20.6f\n' % (enthalpy, enthalpy/na)) + def read_stress_fmax(): pstress = 0 fmax = 0.01 @@ -102,75 +96,53 @@ def read_stress_fmax(): if 'fmax' in line: fmax = float(line.split('=')[1]) return fmax,pstress - - -def run_opt(fmax,stress): - '''Using the ASE&DP to Optimize Configures''' - ''' > 600 Steps Called Failure Optimization''' + +def run_opt(fmax,stress): + '''Using the ASE&DP to Optimize Configures''' + calc = DP(model='../graph.000.pb') # init the model before iteration os.system('mv OUTCAR OUTCAR-last') - is_dpgen = True - nn = 1 - try: - model_path = sys.argv[1] - Model_List = glob.glob('%s/graph*pb'%model_path) - calc = DP(model=Model_List[0]) # init the model before iteration - except: - assert os.path.exists('graph.pb'), 'did not found graph.pb in this directory %s, or did you forget to add args?'%(os.getcwd()) - calc = DP(model='graph.pb') # init the model before iteration - is_dpgen = False - nn = 3 - - print('Start to Optimize Structures by DP----------') - - Opt_Step = 600 - start = time.time() + + print('Start to Optimize Structures by DP----------') + + Opt_Step = 1000 + start = time.time() # pstress kbar pstress = stress # kBar to eV/A^3 # 1 eV/A^3 = 160.21766028 GPa # 1 / 160.21766028 ~ 0.006242 - aim_stress = 1.0 * pstress* 0.01 * 0.6242 / 10.0 - to_be_opti = read('POSCAR') - to_be_opti.calc = calc + aim_stress = 1.0 * pstress* 0.01 * 0.6242 / 10.0 + to_be_opti = read('POSCAR') + to_be_opti.calc = calc ucf = UnitCellFilter(to_be_opti, scalar_pressure=aim_stress) - atoms_vol_2 = to_be_opti.get_volume() - for i in range(nn): - if is_dpgen: - opt = LBFGS(ucf,trajectory='traj.traj') - else: - opt = LBFGS(ucf) - #opt = QuasiNewton(to_be_opti) - #opt = BFGS(to_be_opti) - #opt = BFGS(to_be_opti,trajectory='traj.traj',logfile='opt.log') - opt.run(fmax=fmax,steps=Opt_Step) - - atoms_lat = to_be_opti.cell - atoms_pos = to_be_opti.positions - atoms_force = to_be_opti.get_forces() - atoms_stress = to_be_opti.get_stress() - # eV/A^3 to GPa - atoms_stress = atoms_stress/(0.01*0.6242) - #atoms_num = to_be_opti.get_atomic_numbers() - atoms_symbols = to_be_opti.get_chemical_symbols() - #atoms_formula = to_be_opti.get_chemical_formula() - atoms_ene = to_be_opti.get_potential_energy() - atoms_vol = to_be_opti.get_volume() - - element, ele = Get_Element_Num(atoms_symbols) - - Write_Contcar(element, ele, atoms_lat, atoms_pos) - Write_Outcar(element, ele, atoms_vol, atoms_lat, atoms_pos,atoms_ene, atoms_force, atoms_stress * -10.0, pstress) - - - stop = time.time() - _cwd = os.getcwd() - _cwd = os.path.basename(_cwd) - print('%s is done, time: %s' % (_cwd,stop-start)) + atoms_vol_2 = to_be_opti.get_volume() + # opt + opt = LBFGS(ucf,trajectory='traj.traj') + opt.run(fmax=fmax,steps=Opt_Step) + + atoms_lat = to_be_opti.cell + atoms_pos = to_be_opti.positions + atoms_force = to_be_opti.get_forces() + atoms_stress = to_be_opti.get_stress() + # eV/A^3 to GPa + atoms_stress = atoms_stress/(0.01*0.6242) + atoms_symbols = to_be_opti.get_chemical_symbols() + atoms_ene = to_be_opti.get_potential_energy() + atoms_vol = to_be_opti.get_volume() + element, ele = Get_Element_Num(atoms_symbols) + + Write_Contcar(element, ele, atoms_lat, atoms_pos) + Write_Outcar(element, ele, atoms_vol, atoms_lat, atoms_pos,atoms_ene, atoms_force, atoms_stress * -10.0, pstress) + + stop = time.time() + _cwd = os.getcwd() + _cwd = os.path.basename(_cwd) + print('%s is done, time: %s' % (_cwd,stop-start)) def run(): fmax, stress = read_stress_fmax() - run_opt(fmax, stress) + run_opt(fmax, stress) if __name__=='__main__': - run() + run() diff --git a/dpgen/generator/lib/cp2k.py b/dpgen/generator/lib/cp2k.py index 368671a50..4c598a817 100644 --- a/dpgen/generator/lib/cp2k.py +++ b/dpgen/generator/lib/cp2k.py @@ -64,9 +64,9 @@ def update_dict(old_d, update_d): :old_d: old dictionary :update_d: some update value written in dictionary form """ - import collections + import collections.abc for k, v in update_d.items(): - if (k in old_d and isinstance(old_d[k], dict) and isinstance(update_d[k], collections.Mapping)): + if (k in old_d and isinstance(old_d[k], dict) and isinstance(update_d[k], collections.abc.Mapping)): update_dict(old_d[k], update_d[k]) else: old_d[k] = update_d[k] diff --git a/dpgen/generator/lib/gaussian.py b/dpgen/generator/lib/gaussian.py index ee7e2828f..fe04d2974 100644 --- a/dpgen/generator/lib/gaussian.py +++ b/dpgen/generator/lib/gaussian.py @@ -8,14 +8,11 @@ import dpdata from scipy.sparse import csr_matrix from scipy.sparse.csgraph import connected_components -from scipy.spatial import cKDTree try: + # expect openbabel >= 3.1.0 from openbabel import openbabel except ImportError: - try: - import openbabel - except ImportError: - pass + pass try: from ase import Atoms, Atom from ase.data import atomic_numbers @@ -26,14 +23,6 @@ def _crd2frag(symbols, crds, pbc=False, cell=None, return_bonds=False): atomnumber = len(symbols) all_atoms = Atoms(symbols = symbols, positions = crds, pbc=pbc, cell=cell) - if pbc: - repeated_atoms = all_atoms.repeat(2)[atomnumber:] - tree = cKDTree(crds) - d = tree.query(repeated_atoms.get_positions(), k=1)[0] - nearest = d < 5 - ghost_atoms = repeated_atoms[nearest] - realnumber = np.where(nearest)[0] % atomnumber - all_atoms += ghost_atoms # Use openbabel to connect atoms mol = openbabel.OBMol() mol.BeginModify() @@ -41,6 +30,17 @@ def _crd2frag(symbols, crds, pbc=False, cell=None, return_bonds=False): atom = mol.NewAtom(idx) atom.SetAtomicNum(int(num)) atom.SetVector(*position) + # Apply period boundry conditions + # openbabel#1853, supported in v3.1.0 + if pbc: + uc = openbabel.OBUnitCell() + uc.SetData( + openbabel.vector3(cell[0][0], cell[0][1], cell[0][2]), + openbabel.vector3(cell[1][0], cell[1][1], cell[1][2]), + openbabel.vector3(cell[2][0], cell[2][1], cell[2][2]), + ) + mol.CloneData(uc) + mol.SetPeriodicMol() mol.ConnectTheDots() mol.PerceiveBondOrders() mol.EndModify() @@ -50,13 +50,6 @@ def _crd2frag(symbols, crds, pbc=False, cell=None, return_bonds=False): a = bond.GetBeginAtom().GetId() b = bond.GetEndAtom().GetId() bo = bond.GetBondOrder() - if a >= atomnumber and b >= atomnumber: - # duplicated - continue - elif a >= atomnumber: - a = realnumber[a-atomnumber] - elif b >= atomnumber: - b = realnumber[b-atomnumber] bonds.extend([[a, b, bo], [b, a, bo]]) bonds = np.array(bonds, ndmin=2).reshape((-1, 3)) graph = csr_matrix( @@ -77,11 +70,7 @@ def _crd2mul(symbols, crds): mol = openbabel.OBMol() conv.ReadString(mol, xyzstring) gjfstring = conv.WriteString(mol) - try: - mul = int(gjfstring.split('\n')[4].split()[1]) - except IndexError: - # openbabel 3.0 - mul = int(gjfstring.split('\n')[5].split()[1]) + mul = int(gjfstring.split('\n')[5].split()[1]) return mul diff --git a/dpgen/generator/lib/lammps.py b/dpgen/generator/lib/lammps.py index 3b80b8d10..62cdbe291 100644 --- a/dpgen/generator/lib/lammps.py +++ b/dpgen/generator/lib/lammps.py @@ -89,7 +89,11 @@ def make_lammps_input(ensemble, ret+= "\n" ret+= "thermo_style custom step temp pe ke etotal press vol lx ly lz xy xz yz\n" ret+= "thermo ${THERMO_FREQ}\n" - ret+= "dump 1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z fx fy fz\n" + model_devi_merge_traj = jdata.get('model_devi_merge_traj', False) + if(model_devi_merge_traj is True): + ret+= "dump 1 all custom ${DUMP_FREQ} all.lammpstrj id type x y z fx fy fz\n" + else: + ret+= "dump 1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z fx fy fz\n" ret+= "restart 10000 dpgen.restart\n" ret+= "\n" if pka_e is None : @@ -167,6 +171,42 @@ def get_dumped_forces( ret = np.array(ret) return ret +def get_all_dumped_forces( + file_name): + with open(file_name) as fp: + lines = fp.read().split('\n') + + ret = [] + exist_natoms = False + exist_atoms = False + + for idx,ii in enumerate(lines): + + if 'ITEM: NUMBER OF ATOMS' in ii: + natoms = int(lines[idx+1]) + exist_natoms = True + + if 'ITEM: ATOMS' in ii: + keys = ii + keys = keys.replace('ITEM: ATOMS', '') + keys = keys.split() + idfx = keys.index('fx') + idfy = keys.index('fy') + idfz = keys.index('fz') + exist_atoms = True + + single_traj = [] + for jj in range(idx+1, idx+natoms+1): + words = lines[jj].split() + single_traj.append([ float(words[jj]) for jj in [idfx, idfy, idfz] ]) + single_traj = np.array(single_traj) + ret.append(single_traj) + + if exist_natoms is False: + raise RuntimeError('wrong dump file format, cannot find number of atoms', file_name) + if exist_atoms is False: + raise RuntimeError('wrong dump file format, cannot find dump keys', file_name) + return ret if __name__ == '__main__': ret = get_dumped_forces('40.lammpstrj') diff --git a/dpgen/generator/lib/make_calypso.py b/dpgen/generator/lib/make_calypso.py index 4c5ce7d66..bb2db0af8 100644 --- a/dpgen/generator/lib/make_calypso.py +++ b/dpgen/generator/lib/make_calypso.py @@ -2,7 +2,9 @@ import os import shutil import json +import glob import numpy as np +from dpgen.generator.lib.utils import create_path def make_calypso_input(nameofatoms,numberofatoms, numberofformula,volume, @@ -11,20 +13,23 @@ def make_calypso_input(nameofatoms,numberofatoms, maxnumatom,ctrlrange,pstress,fmax): ret = "################################ The Basic Parameters of CALYPSO ################################\n" ret+= "# A string of one or several words contain a descriptive name of the system (max. 40 characters).\n" - assert (nameofatoms != None ) + assert nameofatoms is not None ret+= "SystemName = %s\n"%(''.join(nameofatoms)) ret+= "# Number of different atomic species in the simulation.\n" ret+= "NumberOfSpecies = %d\n"%(len(nameofatoms)) ret+= "# Element symbols of the different chemical species.\n" ret+= "NameOfAtoms = %s\n"%(' '.join(nameofatoms)) ret+= "# Number of atoms for each chemical species in one formula unit. \n" - assert numberofatoms != None or len(numberofatoms) == len(nameofatoms) + assert numberofatoms is not None and len(numberofatoms) == len(nameofatoms) ret+= "NumberOfAtoms = %s\n"%(' '.join(list(map(str,numberofatoms)))) ret+= "# The range of formula unit per cell in your simulation. \n" - assert numberofformula != None or len(numberofformula) == 2 or type(numberofformula) == type([1,2]) + assert numberofformula is not None and len(numberofformula) == 2 and type(numberofformula) is list ret+= "NumberOfFormula = %s\n"%(' '.join(list(map(str,numberofformula)))) ret+= "# The volume per formula unit. Unit is in angstrom^3.\n" - ret+= "Volume = %s\n"%(volume[0]) + if volume is None: + ret+= "# volume not found, CALYPSO will set one!\n" + else: + ret+= "Volume = %s\n"%(volume) ret+= "# Minimal distance between atoms of each chemical species. Unit is in angstrom.\n" assert len(distanceofion) == len(nameofatoms) #"check distance of ions and the number of atoms" assert len(distanceofion[0]) == len(nameofatoms) @@ -37,14 +42,14 @@ def make_calypso_input(nameofatoms,numberofatoms, ret+= "# Ialgo = 1 for Global PSO\n" ret+= "# Ialgo = 2 for Local PSO (default value)\n" ret+= "# The proportion of the structures generated by PSO.\n" - assert (0 <= psoratio[0] <= 1 ) - ret+= "PsoRatio = %s\n"%(psoratio[0]) + assert (0 <= psoratio <= 1 ) + ret+= "PsoRatio = %s\n"%(psoratio) ret+= "# The population size. Normally, it has a larger number for larger systems.\n" - assert popsize[0] != None or popsize!=None or type(popsize) == type([0,1]) or type(popsize[0]) == type(0) - ret+= "PopSize = %d\n"%(popsize[0]) - assert maxstep[0] != None or maxstep!=None or type(maxstep) == type([0,1]) or type(maxstep[0]) == type(0) + assert popsize is not None and type(popsize) is int + ret+= "PopSize = %d\n"%(popsize) + assert maxstep is not None and type(maxstep) is int ret+= "# The Max step for iteration\n" - ret+= "MaxStep = %d\n"%(maxstep[0]) + ret+= "MaxStep = %d\n"%(maxstep) ret+= "#It determines which method should be adopted in generation the random structure. \n" ret+= "GenType= 1 \n" ret+= "# 1 under symmetric constraints\n" @@ -53,8 +58,8 @@ def make_calypso_input(nameofatoms,numberofatoms, ret+= "# 0 combination of all method\n" ret+= "# If GenType=3 or 4, it determined the small unit to grow the whole structure\n" ret+= "# It determines which local optimization method should be interfaced in the simulation.\n" - assert icode != None or type(icode) == type([0,1]) or type(icode[0]) == type(0) - ret+= "ICode= %d\n"%(icode[0]) + assert icode is not None and type(icode) is int + ret+= "ICode= %d\n"%(icode) ret+= "# ICode= 1 interfaced with VASP\n" ret+= "# ICode= 2 interfaced with SIESTA\n" ret+= "# ICode= 3 interfaced with GULP\n" @@ -73,12 +78,12 @@ def make_calypso_input(nameofatoms,numberofatoms, ret+= "Parallel = F\n" ret+= "# The number node for parallel \n" ret+= "NumberOfParallel = 4\n" - assert split != None + assert split is not None ret+= "Split = %s\n"%(split) - assert pstress != None or type(pstress) == type([200]) - ret+= "PSTRESS = %f\n"%(pstress[0]) - assert fmax != None or type(fmax) == type([200]) - ret+= "fmax = %f\n"%(fmax[0]) + assert pstress is not None and (type(pstress) is int or type(pstress) is float) + ret+= "PSTRESS = %f\n"%(pstress) + assert fmax is not None or type(fmax) is float + ret+= "fmax = %f\n"%(fmax) ret+= "################################ End of The Basic Parameters of CALYPSO #######################\n" if vsc == 'T': assert len(ctrlrange) == len(nameofatoms) #'check distance of ions and the number of atoms' @@ -86,7 +91,7 @@ def make_calypso_input(nameofatoms,numberofatoms, ret+= "## If True, Variational Stoichiometry structure prediction is performed\n" ret+= "VSC = %s\n"%(vsc) ret+= "# The Max Number of Atoms in unit cell\n" - ret+= "MaxNumAtom = %s\n"%(maxnumatom[0]) + ret+= "MaxNumAtom = %s\n"%(maxnumatom) ret+= "# The Variation Range for each type atom \n" ret+= "@CtrlRange\n" for ttemp in ctrlrange: @@ -98,7 +103,29 @@ def make_calypso_input(nameofatoms,numberofatoms, def _make_model_devi_buffet(jdata,calypso_run_opt_path): calypso_input_path = jdata.get('calypso_input_path') - shutil.copyfile(os.path.join(calypso_input_path,'input.dat'),os.path.join(calypso_run_opt_path, 'input.dat')) + if jdata.get('vsc', False): + # [input.dat.Li.250, input.dat.Li.300] + one_ele_inputdat_list = list( + set(glob.glob( + f"{jdata.get('calypso_input_path')}/input.dat.{jdata.get('type_map')[0]}.*" + )) + ) + # [input.dat.La, input.dat.H, input.dat.LaH,] only one pressure + if len(one_ele_inputdat_list) == 0: + os.system(f"cp {calypso_input_path}/input.dat.* {calypso_run_opt_path[0]}") + # different pressure, 250GPa and 300GPa + # [input.dat.La.250, input.dat.H.250, input.dat.LaH.250, input.dat.La.300, input.dat.H.300, input.dat.LaH.300,] + else: + pressures_list = [temp.split('.')[-1] for temp in one_ele_inputdat_list] + pressures_list = list(map(int, pressures_list)) + # calypso_run_opt_path = ['gen_struc_analy.000','gen_struc_analy.001'] + for press_idx, temp_calypso_run_opt_path in enumerate(calypso_run_opt_path): + cur_press = pressures_list[press_idx] + os.system(f"cp {calypso_input_path}/input.dat.*.{cur_press} {temp_calypso_run_opt_path}") + elif not jdata.get('vsc', False): + shutil.copyfile(os.path.join(calypso_input_path,'input.dat'),os.path.join(calypso_run_opt_path[0], 'input.dat')) + if not os.path.exists(os.path.join(calypso_run_opt_path[0], 'input.dat')): + raise FileNotFoundError('input.dat') def _make_model_devi_native_calypso(iter_index,model_devi_jobs, calypso_run_opt_path): @@ -106,7 +133,8 @@ def _make_model_devi_native_calypso(iter_index,model_devi_jobs, calypso_run_opt_ if iter_index in jobbs.get('times'): cur_job = model_devi_jobs[iiidx] - work_path = os.path.dirname(calypso_run_opt_path) + work_path = os.path.dirname(calypso_run_opt_path[0]) + # cur_job.json with open(os.path.join(work_path, 'cur_job.json'), 'w') as outfile: json.dump(cur_job, outfile, indent = 4) @@ -116,11 +144,15 @@ def _make_model_devi_native_calypso(iter_index,model_devi_jobs, calypso_run_opt_ numberofformula = cur_job.get('NumberOfFormula',[1,1]) volume = cur_job.get('Volume') distanceofion = cur_job.get('DistanceOfIon') - psoratio = cur_job.get('PsoRatio') - popsize = cur_job.get('PopSize') - maxstep = cur_job.get('MaxStep') - icode = cur_job.get('ICode',[1]) + psoratio = cur_job.get('PsoRatio', 0.6) + popsize = cur_job.get('PopSize', 30) + maxstep = cur_job.get('MaxStep', 5) + icode = cur_job.get('ICode',1) split = cur_job.get('Split','T') + # Cluster + + # 2D + # VSC Control maxnumatom = None ctrlrange = None @@ -128,22 +160,21 @@ def _make_model_devi_native_calypso(iter_index,model_devi_jobs, calypso_run_opt_ if vsc == 'T': maxnumatom = cur_job.get('MaxNumAtom') ctrlrange = cur_job.get('CtrlRange') - # Optimization + fmax = cur_job.get('fmax',0.01) + # pstress is a List which contains the target stress pstress = cur_job.get('PSTRESS',[0.001]) - fmax = cur_job.get('fmax',[0.01]) - - # Cluster - - # 2D - - file_c = make_calypso_input(nameofatoms,numberofatoms, + # pressures + for press_idx, temp_calypso_run_opt_path in enumerate(calypso_run_opt_path): + # cur_press + cur_press = pstress[press_idx] + file_c = make_calypso_input(nameofatoms,numberofatoms, numberofformula,volume, distanceofion,psoratio,popsize, maxstep,icode,split,vsc, - maxnumatom,ctrlrange,pstress,fmax) - with open(os.path.join(calypso_run_opt_path, 'input.dat'), 'w') as cin : - cin.write(file_c) + maxnumatom,ctrlrange,cur_press,fmax) + with open(os.path.join(temp_calypso_run_opt_path, 'input.dat'), 'w') as cin : + cin.write(file_c) def write_model_devi_out(devi, fname): assert devi.shape[1] == 8 diff --git a/dpgen/generator/lib/parse_calypso.py b/dpgen/generator/lib/parse_calypso.py index 123a77e94..df842c789 100644 --- a/dpgen/generator/lib/parse_calypso.py +++ b/dpgen/generator/lib/parse_calypso.py @@ -2,10 +2,13 @@ import os def _parse_calypso_input(var,input_path): - try: - f = open(input_path,'r') - except: - f = open(os.path.join(input_path,'input.dat'),'r') + + if os.path.basename(input_path) != 'input.dat': + input_path = os.path.join(input_path,'input.dat') + if not os.path.exists(input_path): + raise FileNotFoundError(input_path) + + f = open(input_path,'r') lines = f.readlines() f.close() diff --git a/dpgen/generator/lib/run_calypso.py b/dpgen/generator/lib/run_calypso.py index c15989486..f43af2e31 100644 --- a/dpgen/generator/lib/run_calypso.py +++ b/dpgen/generator/lib/run_calypso.py @@ -14,11 +14,14 @@ import re import glob import shutil +import sys from ase.io.vasp import write_vasp from ase.io.trajectory import Trajectory from pathlib import Path +from itertools import combinations from distutils.version import LooseVersion from dpgen import dlog +from dpgen.generator.lib.utils import create_path from dpgen.generator.lib.utils import make_iter_name from dpgen.generator.lib.parse_calypso import _parse_calypso_input from dpgen.dispatcher.Dispatcher import make_dispatcher, make_submission @@ -29,7 +32,7 @@ calypso_run_opt_name = 'gen_stru_analy' calypso_model_devi_name = 'model_devi_results' -def gen_structures(iter_index,jdata,mdata): +def gen_structures(iter_index, jdata, mdata, caly_run_path, current_idx, length_of_caly_runopt_list): # run calypso # vsc means generate elemental, binary and ternary at the same time @@ -43,22 +46,21 @@ def gen_structures(iter_index,jdata,mdata): iter_name = make_iter_name(iter_index) work_path = os.path.join(iter_name, model_devi_name) assert(os.path.isdir(work_path)) - # - calypso_run_opt_path = os.path.join(work_path,calypso_run_opt_name) + + calypso_run_opt_path = caly_run_path calypso_model_devi_path = os.path.join(work_path,calypso_model_devi_name) - # calypso_path = mdata.get('model_devi_calypso_path') #calypso_input_path = jdata.get('calypso_input_path') - popsize = int(_parse_calypso_input('PopSize',calypso_run_opt_path)) - maxstep = int(_parse_calypso_input('MaxStep',calypso_run_opt_path)) all_models = glob.glob(os.path.join(calypso_run_opt_path, 'graph*pb')) model_names = [os.path.basename(ii) for ii in all_models] deepmdkit_python = mdata.get('model_devi_deepmdkit_python') - command = "%s calypso_run_opt.py %s 1>> model_devi.log 2>> model_devi.log" % (deepmdkit_python,os.path.abspath(calypso_run_opt_path)) - command += " || %s check_outcar.py %s " % (deepmdkit_python,os.path.abspath(calypso_run_opt_path)) + command = "%s calypso_run_opt.py 1>> model_devi.log 2>> model_devi.log" % (deepmdkit_python) + # command = "%s calypso_run_opt.py %s 1>> model_devi.log 2>> model_devi.log" % (deepmdkit_python,os.path.abspath(calypso_run_opt_path)) + # command += " || %s check_outcar.py %s " % (deepmdkit_python,os.path.abspath(calypso_run_opt_path)) + command += " || %s check_outcar.py " % (deepmdkit_python) commands = [command] cwd = os.getcwd() @@ -87,16 +89,13 @@ def gen_structures(iter_index,jdata,mdata): os.mkdir('opt') except: pass - #shutil.rmtree('opt') - #os.mkdir('opt') + popsize = int(_parse_calypso_input('PopSize', '.')) + maxstep = int(_parse_calypso_input('MaxStep', '.')) for ii in range(int(PickUpStep)-1,maxstep+1): dlog.info('CALYPSO step %s'%ii) if ii == maxstep : - while True: - if len(glob.glob('OUTCAR_*')) == popsize: - break os.system('%s'%run_calypso) break # run calypso @@ -179,17 +178,38 @@ def gen_structures(iter_index,jdata,mdata): else: # -------------------------------------------------------------- - # TODO(zhenyu) make this code work for other situation - component = ['Mg','Al','Cu','MgAl','MgCu','AlCu','MgAlCu'] + type_map = jdata['type_map'] + how_many_spec = len(type_map) + if how_many_spec == 1: + dlog.info('vsc mode can not work in one-element situation' ) + sys.exit() + + comp_temp = list(map(list,list(combinations(type_map,1)))) + for hms in range(2,how_many_spec+1): + # comp_temp = [['Mg'],['Al'],['Cu'],['Mg','Al'],['Mg','Cu'],['Al','Cu'],['Mg','Al','Cu']] + comp_temp.extend(list(map(list,list(combinations(type_map,hms))))) + + component = [] + for comp_temp_ in comp_temp: + component.append(''.join(comp_temp_)) # component = ['Mg','Al','Cu','MgAl','MgCu','AlCu','MgAlCu'] + + dlog.info(component) + # calypso_input_path = jdata.get('calypso_input_path') - for idx,com in enumerate(component): - pwd = os.getcwd() - os.mkdir(str(idx)) - shutil.copyfile(os.path.join(cwd,'calypso_input','input.dat.%s'%com),os.path.join(str(idx),'input.dat')) - os.chdir(str(idx)) + pwd = os.getcwd() + if len(glob.glob(f'input.dat.{component[0]}.*')) != 0: + os.system('for i in input.dat.*;do mv $i ${i%.*};done') + for idx, com in enumerate(component): + if not os.path.exists(com): + os.mkdir(com) + #shutil.copyfile(os.path.join(calypso_input_path,'input.dat.%s'%com),os.path.join(com,'input.dat')) + shutil.copyfile('input.dat.%s'%com ,os.path.join(com,'input.dat')) + os.chdir(com) os.system(run_calypso) os.chdir(pwd) - + + shutil.copyfile('input.dat.%s'%component[-1], 'input.dat') + name_list = Path('.').glob('*/POSCAR_*') for idx,name in enumerate(name_list): shutil.copyfile(name,'POSCAR_%s'%(idx+1)) @@ -203,7 +223,9 @@ def gen_structures(iter_index,jdata,mdata): shutil.copyfile('POSCAR_%s'%str(idx+1),os.path.join('task.%04d'%(idx+1),'POSCAR')) shutil.copyfile('input.dat',os.path.join('task.%04d'%(idx+1),'input.dat')) - all_task = glob.glob( "task.*") + # sys.exit() + + all_task = glob.glob("task.*") all_task.sort() run_tasks_ = all_task @@ -260,37 +282,59 @@ def gen_structures(iter_index,jdata,mdata): shutil.rmtree(t) # -------------------------------------------------------------- + if current_idx < length_of_caly_runopt_list - 1: + tobewrite = '1 %s\n'%(str(current_idx + 1)) + elif current_idx == length_of_caly_runopt_list - 1 : + tobewrite = '2\n' + os.chdir(cwd) os.chdir(work_path) f = open('record.calypso','a+') - f.write('2\n') + f.write(tobewrite) f.close() os.chdir(cwd) -def analysis(iter_index,jdata,calypso_run_opt_path,calypso_model_devi_path): +def gen_main(iter_index, jdata, mdata, caly_run_opt_list, gen_idx): - # Analysis + iter_name = make_iter_name(iter_index) + work_path = os.path.join(iter_name, model_devi_name) + current_gen_path = os.path.join(work_path, '%s.%03d'%(calypso_run_opt_name, int(gen_idx))) + if current_gen_path not in caly_run_opt_list: + dlog.info(f"current gen path {current_gen_path} not in caly run opt list {caly_run_opt_list}") + sys.exit() - #dlog.info('$$$$$$$$$$$$$$$ Analysis Started $$$$$$$$$$$$$$$$$$') + indice = caly_run_opt_list.index(current_gen_path) + for iidx, temp_path in enumerate(caly_run_opt_list): + if iidx >= indice: + gen_structures(iter_index, jdata, mdata, temp_path, iidx, len(caly_run_opt_list)) - ms = dpdata.MultiSystems() + +def analysis(iter_index, jdata, calypso_model_devi_path): + # Analysis + + ms = dpdata.MultiSystems(type_map=jdata['type_map']) cwd = os.getcwd() iter_name = make_iter_name(iter_index) work_path = os.path.join(iter_name, model_devi_name) - result_path = os.path.join(calypso_run_opt_path,'results') - # trajs to be model devi - traj_path = os.path.join(calypso_run_opt_path,'traj') - traj_list = glob.glob(traj_path+'/*.traj') + deepmd_data_path = os.path.join(work_path,'confs', 'deepmd') + traj_pos_path = os.path.join(work_path,'confs', 'traj_confs') + create_path(deepmd_data_path) + create_path(traj_pos_path) - #dlog.info('len(traj_list) %s'%str(len(traj_list))) + # trajs to be model devi + # traj_path = os.path.join(calypso_run_opt_path,'traj') + # traj_list = glob.glob(traj_path+'/*.traj') + # 'gen_struc_analy.000/traj/*.traj' 'gen_struc_analy.001/traj/*.traj' 'gen_struc_analy.002/traj/*.traj' + traj_list = glob.glob(f'{work_path}/*/traj/*.traj') - # read confs from traj + # read poscar from traj file in confs/traj/*.traj record_traj_num = 0 for traj_name in traj_list: traj_num = os.path.basename(traj_name).split('.')[0] + press_num = traj_name.split('/')[-3].split('.')[-1] trajs_origin = Trajectory(traj_name) record_traj_num += len(trajs_origin) @@ -311,16 +355,13 @@ def analysis(iter_index,jdata,calypso_run_opt_path,calypso_model_devi_path): for idx, traj in enumerate(trajs): write_vasp(os.path.join( - traj_path,'%03d.%03d.poscar' % ( - int(traj_num), int(idx) + traj_pos_path,'%d.%03d.%03d.poscar' % ( + int(press_num), int(traj_num), int(idx) ) ), traj) - traj_pos_list = glob.glob(traj_path+'/*.poscar') - - #dlog.info('traj_num %s'%str(len(traj_pos_list))) - #dlog.info('total_traj_num %s'%str(record_traj_num)) + traj_pos_list = glob.glob(traj_pos_path+'/*.poscar') for npos in traj_pos_list: try: @@ -329,20 +370,16 @@ def analysis(iter_index,jdata,calypso_run_opt_path,calypso_model_devi_path): dlog.info(npos,'failed : ',e) if len(ms) == 0: - print('too little confs, ') - return + dlog.info('too little confs, ') + raise RuntimeError('no confs found in Analysis part and this should not happen!') - if os.path.exists(os.path.join(result_path,'deepmd')): - shutil.rmtree(os.path.join(result_path,'deepmd')) - ms.to_deepmd_raw(os.path.join(result_path,'deepmd')) - ms.to_deepmd_npy(os.path.join(result_path,'deepmd')) - + if os.path.exists(deepmd_data_path): + shutil.rmtree(deepmd_data_path) + ms.to_deepmd_raw(deepmd_data_path) + ms.to_deepmd_npy(deepmd_data_path) - split_lists = glob.glob(os.path.join(result_path,'deepmd','*')) + split_lists = glob.glob(os.path.join(deepmd_data_path,'*')) for i,split_list in enumerate(split_lists): - #ss = dpdata.System(split_list,fmt='deepmd') - #for j in range(ss.get_nframes()): - # ss.to('vasp/poscar',os.path.join(split_list,'%03d.%03d.poscar'%(i,j)),frame_idx=j) strus_path = os.path.join(calypso_model_devi_path,'%03d.structures'%i) if not os.path.exists(strus_path): shutil.copytree(split_list,strus_path) @@ -364,39 +401,45 @@ def run_calypso_model_devi (iter_index, dlog.info('start running CALYPSO') - iter_name = make_iter_name(iter_index) work_path = os.path.join(iter_name, model_devi_name) assert(os.path.isdir(work_path)) - calypso_run_opt_path = os.path.join(work_path,calypso_run_opt_name) calypso_model_devi_path = os.path.join(work_path,calypso_model_devi_name) - cwd = os.getcwd() + _caly_run_opt_list = glob.glob(os.path.join(work_path,'%s.*'%(str(calypso_run_opt_name)))) + caly_run_opt_list = _caly_run_opt_list.copy() + # check if gen_struc_analy.000.bk000 in caly_run_opt_list + for temp_value in _caly_run_opt_list: + if 'bk' in temp_value: + caly_run_opt_list.remove(temp_value) + caly_run_opt_list.sort() + cwd = os.getcwd() record_calypso_path = os.path.join(work_path,'record.calypso') while True: if not os.path.exists(record_calypso_path): f = open(record_calypso_path,'w') - f.write('1\n') - lines = '1' + f.write('1 0\n') + lines = ['1 0\n'] f.close() else: f = open(record_calypso_path,'r') lines = f.readlines() f.close() - if lines[-1].strip().strip('\n') == '1': + if lines[-1].strip().strip('\n').split()[0] == '1': # Gen Structures - gen_structures(iter_index,jdata,mdata) + gen_index = lines[-1].strip().strip('\n').split()[1] + gen_main(iter_index, jdata, mdata, caly_run_opt_list, gen_index) elif lines[-1].strip().strip('\n') == '2': # Analysis & to deepmd/raw - analysis(iter_index,jdata,calypso_run_opt_path,calypso_model_devi_path) + analysis(iter_index, jdata, calypso_model_devi_path) elif lines[-1].strip().strip('\n') == '3': # Model Devi - _calypso_run_opt_path = os.path.abspath(calypso_run_opt_path) + _calypso_run_opt_path = os.path.abspath(caly_run_opt_list[0]) all_models = glob.glob(os.path.join(_calypso_run_opt_path, 'graph*pb')) cwd = os.getcwd() os.chdir(calypso_model_devi_path) @@ -407,5 +450,6 @@ def run_calypso_model_devi (iter_index, os.chdir(cwd) elif lines[-1].strip().strip('\n') == '4': - #dlog.info('Model Devi is done.') + dlog.info('Model Devi is done.') + # return break diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 69305229c..f0b12ae4a 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -20,7 +20,7 @@ import queue import warnings import shutil -import time +import itertools import copy import dpdata import numpy as np @@ -41,7 +41,7 @@ from dpgen.generator.lib.utils import record_iter from dpgen.generator.lib.utils import log_task from dpgen.generator.lib.utils import symlink_user_forward_files -from dpgen.generator.lib.lammps import make_lammps_input, get_dumped_forces +from dpgen.generator.lib.lammps import make_lammps_input, get_dumped_forces, get_all_dumped_forces from dpgen.generator.lib.make_calypso import _make_model_devi_native_calypso,_make_model_devi_buffet from dpgen.generator.lib.run_calypso import gen_structures,analysis,run_calypso_model_devi from dpgen.generator.lib.parse_calypso import _parse_calypso_input,_parse_calypso_dis_mtx @@ -50,6 +50,7 @@ from dpgen.generator.lib.vasp import incar_upper from dpgen.generator.lib.pwscf import make_pwscf_input from dpgen.generator.lib.abacus_scf import make_abacus_scf_stru, make_abacus_scf_input, make_abacus_scf_kpt +from dpgen.generator.lib.abacus_scf import get_abacus_input_parameters #from dpgen.generator.lib.pwscf import cvt_1frame from dpgen.generator.lib.pwmat import make_pwmat_input_dict from dpgen.generator.lib.pwmat import write_input_dict @@ -61,15 +62,12 @@ from dpgen.generator.lib.ele_temp import NBandsEsti from dpgen.remote.decide_machine import convert_mdata from dpgen.dispatcher.Dispatcher import Dispatcher, _split_tasks, make_dispatcher, make_submission -from dpgen.util import sepline, expand_sys_str +from dpgen.util import sepline, expand_sys_str, normalize from dpgen import ROOT_PATH from pymatgen.io.vasp import Incar,Kpoints,Potcar from dpgen.auto_test.lib.vasp import make_kspacing_kpoints -try: - from gromacs.fileformats.mdp import MDP -except ImportError: - dlog.info("GromacsWrapper>=0.8.0 is needed for DP-GEN + Gromacs.") - pass +from .arginfo import run_jdata_arginfo + template_name = 'template' train_name = '00.train' @@ -119,12 +117,16 @@ def get_sys_index(task) : def _check_empty_iter(iter_index, max_v = 0) : fp_path = os.path.join(make_iter_name(iter_index), fp_name) - fp_tasks = glob.glob(os.path.join(fp_path, "task.*")) - sys_index = get_sys_index(fp_tasks) + # check the number of collected data + sys_data = glob.glob(os.path.join(fp_path, "data.*")) empty_sys = [] - for ii in sys_index: - sys_tasks = glob.glob(os.path.join(fp_path, "task." + ii + ".*")) - empty_sys.append(len(sys_tasks) < max_v) + for ii in sys_data : + nframe = 0 + sys_paths = expand_sys_str(ii) + for single_sys in sys_paths: + sys = dpdata.LabeledSystem(os.path.join(single_sys), fmt = 'deepmd/npy') + nframe += len(sys) + empty_sys.append(nframe < max_v) return all(empty_sys) def copy_model(numb_model, prv_iter_index, cur_iter_index) : @@ -190,9 +192,9 @@ def poscar_to_conf(poscar, conf): sys.to_lammps_lmp(conf) -def dump_to_poscar(dump, poscar, type_map, fmt = "lammps/dump") : - sys = dpdata.System(dump, fmt = fmt, type_map = type_map) - sys.to_vasp_poscar(poscar) +# def dump_to_poscar(dump, poscar, type_map, fmt = "lammps/dump") : +# sys = dpdata.System(dump, fmt = fmt, type_map = type_map) +# sys.to_vasp_poscar(poscar) def dump_to_deepmd_raw(dump, deepmd_raw, type_map, fmt='gromacs/gro', charge=None): system = dpdata.System(dump, fmt = fmt, type_map = type_map) @@ -383,7 +385,8 @@ def make_train (iter_index, create_path(task_path) os.chdir(task_path) for jj in init_data_sys : - if not os.path.isdir(jj) : + # HDF5 path contains # + if not (os.path.isdir(jj) if "#" not in jj else os.path.isfile(jj.split("#")[0])): raise RuntimeError ("data sys %s does not exists, cwd is %s" % (jj, os.getcwd())) os.chdir(cwd) # set random seed for each model @@ -466,7 +469,9 @@ def detect_batch_size(batch_size, system=None): return batch_size elif batch_size == "auto": # automaticcaly set batch size, batch_size = 32 // atom_numb (>=1, <=fram_numb) - s = dpdata.LabeledSystem(system, fmt='deepmd/npy') + # check if h5 file + format = 'deepmd/npy' if "#" not in system else 'deepmd/hdf5' + s = dpdata.LabeledSystem(system, fmt=format) return int(min( np.ceil(32.0 / float(s["coords"].shape[1]) ), s["coords"].shape[0])) else: raise RuntimeError("Unsupported batch size") @@ -555,18 +560,18 @@ def run_train (iter_index, cwd = os.getcwd() os.chdir(work_path) fp_data = glob.glob(os.path.join('data.iters', 'iter.*', '02.fp', 'data.*')) - for ii in init_data_sys : + for ii in itertools.chain(init_data_sys, fp_data) : sys_paths = expand_sys_str(ii) for single_sys in sys_paths: - trans_comm_data += glob.glob(os.path.join(single_sys, 'set.*')) - trans_comm_data += glob.glob(os.path.join(single_sys, 'type*.raw')) - trans_comm_data += glob.glob(os.path.join(single_sys, 'nopbc')) - for ii in fp_data : - sys_paths = expand_sys_str(ii) - for single_sys in sys_paths: - trans_comm_data += glob.glob(os.path.join(single_sys, 'set.*')) - trans_comm_data += glob.glob(os.path.join(single_sys, 'type*.raw')) - trans_comm_data += glob.glob(os.path.join(single_sys, 'nopbc')) + if "#" not in single_sys: + trans_comm_data += glob.glob(os.path.join(single_sys, 'set.*')) + trans_comm_data += glob.glob(os.path.join(single_sys, 'type*.raw')) + trans_comm_data += glob.glob(os.path.join(single_sys, 'nopbc')) + else: + # H5 file + trans_comm_data.append(single_sys.split("#")[0]) + # remove duplicated files + trans_comm_data = list(set(trans_comm_data)) os.chdir(cwd) try: @@ -779,6 +784,7 @@ def make_model_devi (iter_index, return False else: # mode 1: generate structures according to the user-provided input.dat file, so calypso_input_path and model_devi_max_iter are needed + run_mode = 1 if "calypso_input_path" in jdata: try: maxiter = jdata.get('model_devi_max_iter') @@ -788,10 +794,11 @@ def make_model_devi (iter_index, else: try: maxiter = max(model_devi_jobs[-1].get('times')) + run_mode = 2 except KeyError: raise KeyError('did not find model_devi_jobs["times"] key') if (iter_index > maxiter) : - print(f'iter_index is {iter_index} and maxiter is {maxiter}') + dlog.info(f'iter_index is {iter_index} and maxiter is {maxiter}') return False if "sys_configs_prefix" in jdata: @@ -802,13 +809,13 @@ def make_model_devi (iter_index, sys_configs.append(temp_sys_list) else: sys_configs = jdata['sys_configs'] - shuffle_poscar = jdata['shuffle_poscar'] + shuffle_poscar = jdata.get('shuffle_poscar', False) if model_devi_engine != 'calypso': cur_job = model_devi_jobs[iter_index] sys_idx = expand_idx(cur_job['sys_idx']) else: - cur_job = [] + cur_job = {'model_devi_engine':'calypso','input.dat':'user_provided'} sys_idx = [] if (len(sys_idx) != len(list(set(sys_idx)))) : @@ -818,7 +825,7 @@ def make_model_devi (iter_index, cur_systems = [] ss = sys_configs[idx] for ii in ss : - cur_systems += glob.glob(ii) + cur_systems += sorted(glob.glob(ii)) # cur_systems should not be sorted, as we may add specific constrict to the similutions #cur_systems.sort() cur_systems = [os.path.abspath(ii) for ii in cur_systems] @@ -831,25 +838,65 @@ def make_model_devi (iter_index, work_path = os.path.join(iter_name, model_devi_name) create_path(work_path) if model_devi_engine == 'calypso': - calypso_run_opt_path = os.path.join(work_path,calypso_run_opt_name) + _calypso_run_opt_path = os.path.join(work_path,calypso_run_opt_name) calypso_model_devi_path = os.path.join(work_path,calypso_model_devi_name) - create_path(calypso_run_opt_path) create_path(calypso_model_devi_path) # run model devi script calypso_run_model_devi_script = os.path.join(calypso_model_devi_path,'calypso_run_model_devi.py') shutil.copyfile(calypso_run_model_devi_file,calypso_run_model_devi_script) - # run confs opt script - run_opt_script = os.path.join(calypso_run_opt_path,'calypso_run_opt.py') - shutil.copyfile(run_opt_file,run_opt_script) - # check outcar script - check_outcar_script = os.path.join(calypso_run_opt_path,'check_outcar.py') - shutil.copyfile(check_outcar_file,check_outcar_script) + # Create work path list + calypso_run_opt_path = [] + + # mode 1: generate structures according to the user-provided input.dat file, + # so calypso_input_path and model_devi_max_iter are needed + if run_mode == 1: + if jdata.get('vsc', False) and len(jdata.get('type_map')) > 1: + # [input.dat.Li.250, input.dat.Li.300] + one_ele_inputdat_list = glob.glob( + f"{jdata.get('calypso_input_path')}/input.dat.{jdata.get('type_map')[0]}.*" + ) + if len(one_ele_inputdat_list) == 0: + number_of_pressure = 1 + else: + number_of_pressure = len(list(set(one_ele_inputdat_list))) + + # calypso_run_opt_path = ['gen_struc_analy.000','gen_struc_analy.001'] + for temp_idx in range(number_of_pressure): + calypso_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, temp_idx)) + elif not jdata.get('vsc', False): + calypso_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, 0)) + + # mode 2: control each iteration to generate structures in specific way + # by providing model_devi_jobs key + elif run_mode == 2: + for iiidx, jobbs in enumerate(model_devi_jobs): + if iter_index in jobbs.get('times'): + cur_job = model_devi_jobs[iiidx] + + pressures_list = cur_job.get('PSTRESS', [0.0001]) + for temp_idx in range(len(pressures_list)): + calypso_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, temp_idx)) + # to different directory + # calypso_run_opt_path = ['gen_struc_analy.000','gen_struc_analy.001','gen_struc_analy.002',] + for temp_calypso_run_opt_path in calypso_run_opt_path: + create_path(temp_calypso_run_opt_path) + # run confs opt script + run_opt_script = os.path.join(temp_calypso_run_opt_path,'calypso_run_opt.py') + shutil.copyfile(run_opt_file,run_opt_script) + # check outcar script + check_outcar_script = os.path.join(temp_calypso_run_opt_path,'check_outcar.py') + shutil.copyfile(check_outcar_file,check_outcar_script) + for mm in models : model_name = os.path.basename(mm) if model_devi_engine != 'calypso': os.symlink(mm, os.path.join(work_path, model_name)) else: - os.symlink(mm, os.path.join(calypso_run_opt_path, model_name)) + for temp_calypso_run_opt_path in calypso_run_opt_path: + models_path = os.path.join(temp_calypso_run_opt_path, model_name) + if not os.path.exists(models_path): + os.symlink(mm, models_path) + with open(os.path.join(work_path, 'cur_job.json'), 'w') as outfile: json.dump(cur_job, outfile, indent = 4) @@ -988,7 +1035,9 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems): task_path = os.path.join(work_path, task_name) # create task path create_path(task_path) - create_path(os.path.join(task_path, 'traj')) + model_devi_merge_traj = jdata.get('model_devi_merge_traj', False) + if not model_devi_merge_traj : + create_path(os.path.join(task_path, 'traj')) # link conf loc_conf_name = 'conf.lmp' os.symlink(os.path.join(os.path.join('..','confs'), conf_name), @@ -1118,7 +1167,9 @@ def _make_model_devi_native(iter_index, jdata, mdata, conf_systems): task_path = os.path.join(work_path, task_name) # dlog.info(task_path) create_path(task_path) - create_path(os.path.join(task_path, 'traj')) + model_devi_merge_traj = jdata.get('model_devi_merge_traj', False) + if not model_devi_merge_traj : + create_path(os.path.join(task_path, 'traj')) loc_conf_name = 'conf.lmp' os.symlink(os.path.join(os.path.join('..','confs'), conf_name), os.path.join(task_path, loc_conf_name) ) @@ -1166,6 +1217,10 @@ def _make_model_devi_native(iter_index, jdata, mdata, conf_systems): sys_counter += 1 def _make_model_devi_native_gromacs(iter_index, jdata, mdata, conf_systems): + try: + from gromacs.fileformats.mdp import MDP + except ImportError as e: + raise RuntimeError("GromacsWrapper>=0.8.0 is needed for DP-GEN + Gromacs.") from e # only support for deepmd v2.0 if LooseVersion(mdata['deepmd_version']) < LooseVersion('2.0'): raise RuntimeError("Only support deepmd-kit 2.x for model_devi_engine='gromacs'") @@ -1430,6 +1485,7 @@ def run_md_model_devi (iter_index, model_devi_resources = mdata['model_devi_resources'] use_plm = jdata.get('model_devi_plumed', False) use_plm_path = jdata.get('model_devi_plumed_path', False) + model_devi_merge_traj = jdata.get('model_devi_merge_traj', False) iter_name = make_iter_name(iter_index) work_path = os.path.join(iter_name, model_devi_name) @@ -1461,8 +1517,15 @@ def run_md_model_devi (iter_index, command = "{ if [ ! -f dpgen.restart.10000 ]; then %s -i input.lammps -v restart 0; else %s -i input.lammps -v restart 1; fi }" % (model_devi_exec, model_devi_exec) command = "/bin/sh -c '%s'" % command commands = [command] - forward_files = ['conf.lmp', 'input.lammps', 'traj'] - backward_files = ['model_devi.out', 'model_devi.log', 'traj'] + + forward_files = ['conf.lmp', 'input.lammps'] + backward_files = ['model_devi.out', 'model_devi.log'] + if model_devi_merge_traj : + backward_files += ['all.lammpstrj'] + else : + forward_files += ['traj'] + backward_files += ['traj'] + if use_plm: forward_files += ['input.plumed'] # backward_files += ['output.plumed'] @@ -1519,6 +1582,8 @@ def run_md_model_devi (iter_index, forward_files += [os.path.basename(file) for file in user_forward_files] backward_files += mdata.get("model_devi" + "_user_backward_files", []) api_version = mdata.get('api_version', '0.9') + if(len(run_tasks) == 0): + raise RuntimeError("run_tasks for model_devi should not be empty! Please check your files.") if LooseVersion(api_version) < LooseVersion('1.0'): warnings.warn(f"the dpdispatcher will be updated to new version." f"And the interface may be changed. Please check the documents for more details") @@ -1626,17 +1691,22 @@ def check_bad_box(conf_name, raise RuntimeError('unknow key', key) return is_bad - def _read_model_devi_file( task_path : str, - model_devi_f_avg_relative : bool = False + model_devi_f_avg_relative : bool = False, + model_devi_merge_traj : bool = False ): model_devi = np.loadtxt(os.path.join(task_path, 'model_devi.out')) if model_devi_f_avg_relative : - trajs = glob.glob(os.path.join(task_path, 'traj', '*.lammpstrj')) - all_f = [] - for ii in trajs: - all_f.append(get_dumped_forces(ii)) + if(model_devi_merge_traj is True) : + all_traj = os.path.join(task_path, 'all.lammpstrj') + all_f = get_all_dumped_forces(all_traj) + else : + trajs = glob.glob(os.path.join(task_path, 'traj', '*.lammpstrj')) + all_f = [] + for ii in trajs: + all_f.append(get_dumped_forces(ii)) + all_f = np.array(all_f) all_f = all_f.reshape([-1,3]) avg_f = np.sqrt(np.average(np.sum(np.square(all_f), axis = 1))) @@ -1655,12 +1725,14 @@ def _select_by_model_devi_standard( model_devi_engine : str, model_devi_skip : int = 0, model_devi_f_avg_relative : bool = False, + model_devi_merge_traj : bool = False, detailed_report_make_fp : bool = True, ): if model_devi_engine == 'calypso': iter_name = modd_system_task[0].split('/')[0] _work_path = os.path.join(iter_name, model_devi_name) - calypso_run_opt_path = os.path.join(_work_path,calypso_run_opt_name) + # calypso_run_opt_path = os.path.join(_work_path,calypso_run_opt_name) + calypso_run_opt_path = glob.glob('%s/%s.*'%(_work_path, calypso_run_opt_name))[0] numofspecies = _parse_calypso_input('NumberOfSpecies',calypso_run_opt_path) min_dis = _parse_calypso_dis_mtx(numofspecies,calypso_run_opt_path) fp_candidate = [] @@ -1675,7 +1747,7 @@ def _select_by_model_devi_standard( for tt in modd_system_task : with warnings.catch_warnings(): warnings.simplefilter("ignore") - all_conf = _read_model_devi_file(tt, model_devi_f_avg_relative) + all_conf = _read_model_devi_file(tt, model_devi_f_avg_relative, model_devi_merge_traj) if all_conf.shape == (7,): all_conf = all_conf.reshape(1,all_conf.shape[0]) @@ -1739,6 +1811,7 @@ def _select_by_model_devi_adaptive_trust_low( perc_candi_v : float, model_devi_skip : int = 0, model_devi_f_avg_relative : bool = False, + model_devi_merge_traj : bool = False, ): """ modd_system_task model deviation tasks belonging to one system @@ -1769,7 +1842,7 @@ def _select_by_model_devi_adaptive_trust_low( with warnings.catch_warnings(): warnings.simplefilter("ignore") model_devi = np.loadtxt(os.path.join(tt, 'model_devi.out')) - model_devi = _read_model_devi_file(tt, model_devi_f_avg_relative) + model_devi = _read_model_devi_file(tt, model_devi_f_avg_relative, model_devi_merge_traj) for ii in range(model_devi.shape[0]) : if model_devi[ii][0] < model_devi_skip : continue @@ -1826,7 +1899,8 @@ def _select_by_model_devi_adaptive_trust_low( return accur, candi, failed, counter, f_trust_lo, v_trust_lo -def _make_fp_vasp_inner (modd_path, +def _make_fp_vasp_inner (iter_index, + modd_path, work_path, model_devi_skip, v_trust_lo, @@ -1839,6 +1913,7 @@ def _make_fp_vasp_inner (modd_path, type_map, jdata): """ + iter_index int iter index modd_path string path of model devi work_path string path of fp fp_task_max int max number of tasks @@ -1851,7 +1926,8 @@ def _make_fp_vasp_inner (modd_path, if model_devi_engine == 'calypso': iter_name = work_path.split('/')[0] _work_path = os.path.join(iter_name, model_devi_name) - calypso_run_opt_path = os.path.join(_work_path,calypso_run_opt_name) + # calypso_run_opt_path = os.path.join(_work_path,calypso_run_opt_name) + calypso_run_opt_path = glob.glob('%s/%s.*'%(_work_path, calypso_run_opt_name))[0] numofspecies = _parse_calypso_input('NumberOfSpecies',calypso_run_opt_path) min_dis = _parse_calypso_dis_mtx(numofspecies,calypso_run_opt_path) @@ -1880,6 +1956,7 @@ def _make_fp_vasp_inner (modd_path, system_index = [] for ii in modd_task : system_index.append(os.path.basename(ii).split('.')[1]) + set_tmp = set(system_index) system_index = list(set_tmp) system_index.sort() @@ -1892,6 +1969,7 @@ def _make_fp_vasp_inner (modd_path, cluster_cutoff = jdata.get('cluster_cutoff', None) model_devi_adapt_trust_lo = jdata.get('model_devi_adapt_trust_lo', False) model_devi_f_avg_relative = jdata.get('model_devi_f_avg_relative', False) + model_devi_merge_traj = jdata.get('model_devi_merge_traj', False) # skip save *.out if detailed_report_make_fp is False, default is True detailed_report_make_fp = jdata.get("detailed_report_make_fp", True) # skip bad box criteria @@ -1930,6 +2008,7 @@ def _trust_limitation_check(sys_idx, lim): model_devi_engine, model_devi_skip, model_devi_f_avg_relative = model_devi_f_avg_relative, + model_devi_merge_traj = model_devi_merge_traj, detailed_report_make_fp = detailed_report_make_fp, ) else: @@ -1944,6 +2023,7 @@ def _trust_limitation_check(sys_idx, lim): v_trust_hi_sys, numb_candi_v, perc_candi_v, model_devi_skip = model_devi_skip, model_devi_f_avg_relative = model_devi_f_avg_relative, + model_devi_merge_traj = model_devi_merge_traj, ) dlog.info("system {0:s} {1:9s} : f_trust_lo {2:6.3f} v_trust_lo {3:6.3f}".format(ss, 'adapted', f_trust_lo_ad, v_trust_lo_ad)) elif model_devi_engine == "amber": @@ -1982,6 +2062,7 @@ def _trust_limitation_check(sys_idx, lim): fp_candidate.append([tt, cc]) counter['candidate'] += 1 cc += 1 + else: raise RuntimeError('unknown model_devi_engine', model_devi_engine) @@ -2042,17 +2123,34 @@ def _trust_limitation_check(sys_idx, lim): # ---------------------------------------------------------------------------- dlog.info("system {0:s} accurate_ratio: {1:8.4f} thresholds: {2:6.4f} and {3:6.4f} eff. task min and max {4:4d} {5:4d} number of fp tasks: {6:6d}".format(ss, accurate_ratio, fp_accurate_soft_threshold, fp_accurate_threshold, fp_task_min, this_fp_task_max, numb_task)) # make fp tasks - model_devi_engine = jdata.get("model_devi_engine", "lammps") + + # read all.lammpstrj, save in all_sys for each system_index + all_sys = [] + trj_freq = None + if model_devi_merge_traj : + for ii in modd_system_task : + all_traj = os.path.join(ii, 'all.lammpstrj') + all_sys_per_task = dpdata.System(all_traj, fmt = 'lammps/dump', type_map = type_map) + all_sys.append(all_sys_per_task) + model_devi_jobs = jdata['model_devi_jobs'] + cur_job = model_devi_jobs[iter_index] + trj_freq = int(_get_param_alias(cur_job, ['t_freq', 'trj_freq', 'traj_freq'])) + count_bad_box = 0 count_bad_cluster = 0 fp_candidate = sorted(fp_candidate[:numb_task]) + for cc in range(numb_task) : tt = fp_candidate[cc][0] ii = fp_candidate[cc][1] ss = os.path.basename(tt).split('.')[1] conf_name = os.path.join(tt, "traj") + conf_sys = None if model_devi_engine == "lammps": - conf_name = os.path.join(conf_name, str(ii) + '.lammpstrj') + if model_devi_merge_traj : + conf_sys = all_sys[int(os.path.basename(tt).split('.')[-1])][int(int(ii) / trj_freq)] + else : + conf_name = os.path.join(conf_name, str(ii) + '.lammpstrj') ffmt = 'lammps/dump' elif model_devi_engine == "gromacs": conf_name = os.path.join(conf_name, str(ii) + '.gromacstrj') @@ -2099,7 +2197,13 @@ def _trust_limitation_check(sys_idx, lim): cwd = os.getcwd() os.chdir(fp_task_path) if cluster_cutoff is None: - if model_devi_engine in ("lammps", "gromacs"): + if model_devi_engine == "lammps": + if model_devi_merge_traj: + conf_sys.to("lammps/lmp", "conf.dump") + else: + os.symlink(os.path.relpath(conf_name), 'conf.dump') + os.symlink(os.path.relpath(job_name), 'job.json') + elif model_devi_engine == "gromacs": os.symlink(os.path.relpath(conf_name), 'conf.dump') os.symlink(os.path.relpath(job_name), 'job.json') elif model_devi_engine == "amber": @@ -2146,7 +2250,14 @@ def _trust_limitation_check(sys_idx, lim): for idx, task in enumerate(fp_tasks): os.chdir(task) if model_devi_engine == "lammps": - dump_to_poscar('conf.dump', 'POSCAR', type_map, fmt = "lammps/dump") + sys = None + if model_devi_merge_traj: + sys = dpdata.System('conf.dump', fmt = "lammps/lmp", type_map = type_map) + else : + sys = dpdata.System('conf.dump', fmt = "lammps/dump", type_map = type_map) + sys.to_vasp_poscar('POSCAR') + # dump to poscar + if charges_map: warnings.warn('"sys_charges" keyword only support for gromacs engine now.') elif model_devi_engine == "gromacs": @@ -2482,7 +2593,8 @@ def _make_fp_vasp_configs(iter_index, f_trust_hi = jdata['model_devi_f_trust_hi'] # make configs - fp_tasks = _make_fp_vasp_inner(modd_path, work_path, + fp_tasks = _make_fp_vasp_inner(iter_index, + modd_path, work_path, model_devi_skip, v_trust_lo, v_trust_hi, f_trust_lo, f_trust_hi, @@ -2561,7 +2673,8 @@ def make_fp_abacus_scf(iter_index, fp_pp_files = jdata['fp_pp_files'] fp_orb_files = None fp_dpks_descriptor = None - assert('user_fp_params' in jdata.keys()) + # get paramters for writting INPUT file + fp_params = {} if 'user_fp_params' in jdata.keys() : fp_params = jdata['user_fp_params'] # for lcao @@ -2569,25 +2682,65 @@ def make_fp_abacus_scf(iter_index, if fp_params['basis_type'] == 'lcao': assert('fp_orb_files' in jdata and type(jdata['fp_orb_files']) == list and len(jdata['fp_orb_files']) == len(fp_pp_files)) fp_orb_files = jdata['fp_orb_files'] - if 'deepks_out_labels' in fp_params: - if fp_params['deepks_out_labels'] == 1: - assert('fp_dpks_descriptor' in jdata and type(jdata['fp_dpks_descriptor']) == str) - fp_dpks_descriptor = jdata['fp_dpks_descriptor'] + dpks_out_labels = fp_params.get('deepks_out_labels',0) + dpks_scf = fp_params.get('deepks_scf',0) + if dpks_out_labels or dpks_scf: + assert('fp_dpks_descriptor' in jdata and type(jdata['fp_dpks_descriptor']) == str) + fp_dpks_descriptor = jdata['fp_dpks_descriptor'] #user_input = True + ret_input = make_abacus_scf_input(fp_params) + elif 'fp_incar' in jdata.keys(): + fp_input_path = jdata['fp_incar'] + assert(os.path.exists(fp_input_path)) + fp_input_path = os.path.abspath(fp_input_path) + fp_params = get_abacus_input_parameters(fp_input_path) + ret_input = make_abacus_scf_input(fp_params) else: - raise RuntimeError("Key 'user_fp_params' and its value have to be specified in parameter json file.") + raise RuntimeError("Set 'user_fp_params' or 'fp_incar' in json file to make INPUT of ABACUS") + # get paramters for writting KPT file + if 'kspacing' not in fp_params.keys(): + if 'gamma_only' in fp_params.keys(): + if fp_params["gamma_only"]==1: + gamma_param = {"k_points":[1,1,1,0,0,0]} + ret_kpt = make_abacus_scf_kpt(gamma_param) + else: + if 'k_points' in jdata.keys() : + ret_kpt = make_abacus_scf_kpt(jdata) + elif 'fp_kpt_file' in jdata.keys(): + fp_kpt_path = jdata['fp_kpt_file'] + assert(os.path.exists(fp_kpt_path)) + fp_kpt_path = os.path.abspath(fp_kpt_path) + fk = open(fp_kpt_path) + ret_kpt = fk.read() + fk.close() + else: + raise RuntimeError("Cannot find any k-points information") + else: + if 'k_points' in jdata.keys() : + ret_kpt = make_abacus_scf_kpt(jdata) + elif 'fp_kpt_file' in jdata.keys(): + fp_kpt_path = jdata['fp_kpt_file'] + assert(os.path.exists(fp_kpt_path)) + fp_kpt_path = os.path.abspath(fp_kpt_path) + fk = open(fp_kpt_path) + ret_kpt = fk.read() + fk.close() + else: + gamma_param = {"k_points":[1,1,1,0,0,0]} + ret_kpt = make_abacus_scf_kpt(gamma_param) + warnings.warn("Cannot find k-points information, gamma_only will be generated.") + cwd = os.getcwd() for ii in fp_tasks: os.chdir(ii) sys_data = dpdata.System('POSCAR').data if 'mass_map' in jdata: sys_data['atom_masses'] = jdata['mass_map'] - ret_input = make_abacus_scf_input(fp_params) with open('INPUT', 'w') as fp: fp.write(ret_input) - ret_kpt = make_abacus_scf_kpt(fp_params) - with open("KPT", "w") as fp: - fp.write(ret_kpt) + if 'kspacing' not in fp_params.keys(): + with open("KPT", "w") as fp: + fp.write(ret_kpt) ret_stru = make_abacus_scf_stru(sys_data, fp_pp_files, fp_orb_files, fp_dpks_descriptor, fp_params) with open("STRU", "w") as fp: fp.write(ret_stru) @@ -2655,8 +2808,7 @@ def make_fp_gaussian(iter_index, with open('input', 'w') as fp: fp.write(ret) os.chdir(cwd) - # link pp files - _link_fp_vasp_pp(iter_index, jdata) + def make_fp_cp2k (iter_index, jdata): @@ -2817,7 +2969,7 @@ def make_fp (iter_index, make_fp_vasp(iter_index, jdata) elif fp_style == "pwscf" : make_fp_pwscf(iter_index, jdata) - elif fp_style == "abacus/scf" : + elif fp_style == "abacus" : make_fp_abacus_scf(iter_index, jdata) elif fp_style == "siesta" : make_fp_siesta(iter_index, jdata) @@ -3021,8 +3173,19 @@ def run_fp (iter_index, forward_files = ['input'] + fp_pp_files backward_files = ['output'] run_fp_inner(iter_index, jdata, mdata, forward_files, backward_files, _qe_check_fin, log_file = 'output') - elif fp_style == "abacus/scf": - forward_files = ["INPUT", "STRU", "KPT"] + fp_pp_files + elif fp_style == "abacus": + fp_params = {} + if 'user_fp_params' in jdata.keys() : + fp_params = jdata['user_fp_params'] + elif 'fp_incar' in jdata.keys(): + fp_input_path = jdata['fp_incar'] + assert(os.path.exists(fp_input_path)) + fp_input_path = os.path.abspath(fp_input_path) + fp_params = get_abacus_input_parameters(fp_input_path) + forward_files = ["INPUT", "STRU"] + if 'kspacing' not in fp_params.keys(): + forward_files = ["INPUT","STRU","KPT"] + forward_files += fp_pp_files if "fp_orb_files" in jdata: forward_files += jdata["fp_orb_files"] if "fp_dpks_descriptor" in jdata: @@ -3065,6 +3228,7 @@ def run_fp (iter_index, def post_fp_check_fail(iter_index, jdata, rfailed = None) : + ratio_failed = rfailed if rfailed else jdata.get('ratio_failed',0.05) iter_name = make_iter_name(iter_index) work_path = os.path.join(iter_name, fp_name) @@ -3072,13 +3236,20 @@ def post_fp_check_fail(iter_index, fp_tasks.sort() if len(fp_tasks) == 0 : return - # check fail according to tag_failure - fp_failed_tags = glob.glob(os.path.join(work_path, 'task.*', 'tag_failure*')) - fp_failed_tasks = [os.path.dirname(ii) for ii in fp_failed_tags] - fp_failed_tasks = list(set(fp_failed_tasks)) - ntask = len(fp_tasks) - nfail = len(fp_failed_tasks) + nfail = 0 + + # check fail according to the number of collected data + sys_data = glob.glob(os.path.join(work_path, "data.*")) + sys_data.sort() + nframe = 0 + for ii in sys_data : + sys_paths = expand_sys_str(ii) + for single_sys in sys_paths: + sys = dpdata.LabeledSystem(os.path.join(single_sys), fmt = 'deepmd/npy') + nframe += len(sys) + nfail = ntask - nframe + rfail = float(nfail) / float(ntask) dlog.info("failed tasks: %6d in %6d %6.2f %% " % (nfail, ntask, rfail * 100.)) if rfail > ratio_failed: @@ -3137,12 +3308,15 @@ def post_fp_vasp (iter_index, else: all_sys.append(_sys) # save ele_temp, if any - with open(oo.replace('OUTCAR', 'job.json')) as fp: - job_data = json.load(fp) - if 'ele_temp' in job_data: - assert(use_ele_temp) - ele_temp = job_data['ele_temp'] - all_te.append(ele_temp) + if(os.path.exists(oo.replace('OUTCAR', 'job.json')) ): + with open(oo.replace('OUTCAR', 'job.json')) as fp: + job_data = json.load(fp) + if 'ele_temp' in job_data: + assert(use_ele_temp) + ele_temp = job_data['ele_temp'] + all_te.append(ele_temp) + elif len(_sys) >= 2: + raise RuntimeError("The vasp parameter NSW should be set as 1") else: icount+=1 all_te = np.array(all_te) @@ -3492,9 +3666,9 @@ def post_fp_amber_diff(iter_index, jdata): for ss in system_index : sys_output = glob.glob(os.path.join(work_path, "task.%s.*"%ss)) sys_output.sort() - all_sys=dpdata.MultiSystems() + all_sys=dpdata.MultiSystems(type_map=jdata['type_map']) for oo in sys_output : - sys=dpdata.MultiSystems().from_deepmd_npy(os.path.join(oo, 'dataset')) + sys=dpdata.MultiSystems(type_map=jdata['type_map']).from_deepmd_npy(os.path.join(oo, 'dataset')) all_sys.append(sys) sys_data_path = os.path.join(work_path, 'data.%s'%ss) all_sys.to_deepmd_raw(sys_data_path) @@ -3503,12 +3677,11 @@ def post_fp_amber_diff(iter_index, jdata): def post_fp (iter_index, jdata) : fp_style = jdata['fp_style'] - post_fp_check_fail(iter_index, jdata) if fp_style == "vasp" : post_fp_vasp(iter_index, jdata) elif fp_style == "pwscf" : post_fp_pwscf(iter_index, jdata) - elif fp_style == "abacus/scf": + elif fp_style == "abacus": post_fp_abacus_scf(iter_index, jdata) elif fp_style == "siesta": post_fp_siesta(iter_index, jdata) @@ -3522,6 +3695,7 @@ def post_fp (iter_index, post_fp_amber_diff(iter_index, jdata) else : raise RuntimeError ("unsupported fp style") + post_fp_check_fail(iter_index, jdata) # clean traj clean_traj = True if 'model_devi_clean_traj' in jdata : @@ -3561,6 +3735,11 @@ def run_iter (param_file, machine_file) : with open (machine_file, 'r') as fp: mdata = json.load (fp) + jdata_arginfo = run_jdata_arginfo() + jdata = normalize(jdata_arginfo, jdata, strict_check=False) + + update_mass_map(jdata) + if jdata.get('pretty_print',False): #assert(jdata["pretty_format"] in ['json','yaml']) fparam=SHORT_CMD+'_'+param_file.split('.')[0]+'.'+jdata.get('pretty_format','json') @@ -3586,6 +3765,8 @@ def run_iter (param_file, machine_file) : with open (record) as frec : for line in frec : iter_rec = [int(x) for x in line.split()] + if len(iter_rec) == 0: + raise ValueError("There should not be blank lines in record.dpgen.") dlog.info ("continue from iter %03d task %02d" % (iter_rec[0], iter_rec[1])) cont = True @@ -3634,6 +3815,109 @@ def run_iter (param_file, machine_file) : record_iter (record, ii, jj) +def get_atomic_masses(atom): + element_names = ['Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', 'Carbon', 'Nitrogen', + 'Oxygen', 'Fluorine', 'Neon', 'Sodium', 'Magnesium', 'Aluminium', 'Silicon', + 'Phosphorus', 'Sulfur', 'Chlorine', 'Argon', 'Potassium', 'Calcium', 'Scandium', + 'Titanium', 'Vanadium', 'Chromium', 'Manganese', 'Iron', 'Cobalt', 'Nickel', + 'Copper', 'Zinc', 'Gallium', 'Germanium', 'Arsenic', 'Selenium', 'Bromine', + 'Krypton', 'Rubidium', 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', + 'Molybdenum', 'Technetium', 'Ruthenium', 'Rhodium', 'Palladium', 'Silver', + 'Cadmium', 'Indium', 'Tin', 'Antimony', 'Tellurium', 'Iodine', 'Xenon', + 'Caesium', 'Barium', 'Lanthanum', 'Cerium', 'Praseodymium', 'Neodymium', + 'Promethium', 'Samarium', 'Europium', 'Gadolinium', 'Terbium', 'Dysprosium', + 'Holmium', 'Erbium', 'Thulium', 'Ytterbium', 'Lutetium', 'Hafnium', 'Tantalum', + 'Tungsten', 'Rhenium', 'Osmium', 'Iridium', 'Platinum', 'Gold', 'Mercury', + 'Thallium', 'Lead', 'Bismuth', 'Polonium', 'Astatine', 'Radon', 'Francium', + 'Radium', 'Actinium', 'Thorium', 'Protactinium', 'Uranium', 'Neptunium', + 'Plutonium', 'Americium', 'Curium', 'Berkelium', 'Californium', 'Einsteinium', + 'Fermium', 'Mendelevium', 'Nobelium', 'Lawrencium', 'Rutherfordium', 'Dubnium', + 'Seaborgium', 'Bohrium', 'Hassium', 'Meitnerium', 'Darmastadtium', 'Roentgenium', + 'Copernicium', 'Nihonium', 'Flerovium', 'Moscovium', 'Livermorium', 'Tennessine', + 'Oganesson'] + chemical_symbols = ['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', + 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', + 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', + 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', + 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', + 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', + 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', + 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] + atomic_number = [ i+1 for i in range(len(chemical_symbols)) ] + + # NIST Standard Reference Database 144 + # URL: https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl?ele=&ascii=ascii&isotype=all + atomic_masses_common = [1.00782503223, 4.00260325413, 7.0160034366, 9.012183065, 11.00930536, + 12.0, 14.00307400443, 15.99491461957, 18.99840316273, 19.9924401762, + 22.989769282, 23.985041697, 26.98153853, 27.97692653465, 30.97376199842, + 31.9720711744, 34.968852682, 39.9623831237, 38.9637064864, 39.962590863, + 44.95590828, 47.94794198, 50.94395704, 51.94050623, 54.93804391, + 55.93493633, 58.93319429, 57.93534241, 62.92959772, 63.92914201, + 68.9255735, 73.921177761, 74.92159457, 79.9165218, 78.9183376, 83.9114977282, + 84.9117897379, 87.9056125, 88.9058403, 89.9046977, 92.906373, 97.90540482, + 96.9063667, 101.9043441, 102.905498, 105.9034804, 106.9050916, 113.90336509, + 114.903878776, 119.90220163, 120.903812, 129.906222748, 126.9044719, + 131.9041550856, 132.905451961, 137.905247, 138.9063563, 139.9054431, + 140.9076576, 141.907729, 144.9127559, 151.9197397, 152.921238, 157.9241123, + 158.9253547, 163.9291819, 164.9303288, 165.9302995, 168.9342179, 173.9388664, + 174.9407752, 179.946557, 180.9479958, 183.95093092, 186.9557501, 191.961477, + 192.9629216, 194.9647917, 196.96656879, 201.9706434, 204.9744278, 207.9766525, + 208.9803991, 208.9824308, 209.9871479, 222.0175782, 223.019736, 226.0254103, + 227.0277523, 232.0380558, 231.0358842, 238.0507884, 237.0481736, 244.0642053, + 243.0613813, 247.0703541, 247.0703073, 251.0795886, 252.08298, 257.0951061, + 258.0984315, 259.10103, 262.10961, 267.12179, 268.12567, 271.13393, 272.13826, + 270.13429, 276.15159, 281.16451, 280.16514, 285.17712, 284.17873, 289.19042, + 288.19274, 293.20449, 292.20746, 294.21392] + # IUPAC Technical Report + # doi:10.1515/pac-2015-0305 + atomic_masses_2013 = [1.00784, 4.002602, 6.938, 9.0121831, 10.806, 12.0096, 14.00643, 15.99903, + 18.99840316, 20.1797, 22.98976928, 24.304, 26.9815385, 28.084, 30.973762, + 32.059, 35.446, 39.948, 39.0983, 40.078, 44.955908, 47.867, 50.9415, 51.9961, + 54.938044, 55.845, 58.933194, 58.6934, 63.546, 65.38, 69.723, 72.63, 74.921595, + 78.971, 79.901, 83.798, 85.4678, 87.62, 88.90584, 91.224, 92.90637, 95.95, None, + 101.07, 102.9055, 106.42, 107.8682, 112.414, 114.818, 118.71, 121.76, 127.6, + 126.90447, 131.293, 132.905452, 137.327, 138.90547, 140.116, 140.90766, 144.242, + None, 150.36, 151.964, 157.25, 158.92535, 162.5, 164.93033, 167.259, 168.93422, + 173.054, 174.9668, 178.49, 180.94788, 183.84, 186.207, 190.23, 192.217, 195.084, + 196.966569, 200.592, 204.382, 207.2, 208.9804, None, None, None, None, None, None, + 232.0377, 231.03588, 238.02891, None, None, None, None, None, None, None, None, + None, None, None, None, None, None, None, None, None, None, None, None, None, + None, None, None, None, None] + # IUPAC Technical Report + # doi:10.1515/pac-2019-0603 + atomic_masses_2021 = [1.00784, 4.002602, 6.938, 9.0121831, 10.806, 12.0096, 14.00643, 15.99903, + 18.99840316, 20.1797, 22.98976928, 24.304, 26.9815384, 28.084, 30.973762, + 32.059, 35.446, 39.792, 39.0983, 40.078, 44.955907, 47.867, 50.9415, 51.9961, + 54.938043, 55.845, 58.933194, 58.6934, 63.546, 65.38, 69.723, 72.63, 74.921595, + 78.971, 79.901, 83.798, 85.4678, 87.62, 88.905838, 91.224, 92.90637, 95.95, + None, 101.07, 102.90549, 106.42, 107.8682, 112.414, 114.818, 118.71, 121.76, + 127.6, 126.90447, 131.293, 132.905452, 137.327, 138.90547, 140.116, 140.90766, + 144.242, None, 150.36, 151.964, 157.25, 158.925354, 162.5, 164.930329, 167.259, + 168.934219, 173.045, 174.9668, 178.486, 180.94788, 183.84, 186.207, 190.23, + 192.217, 195.084, 196.96657, 200.592, 204.382, 206.14, 208.9804, None, None, + None, None, None, None, 232.0377, 231.03588, 238.02891, None, None, None, + None, None, None, None, None, None, None, None, None, None, None, None, None, + None, None, None, None, None, None, None, None, None, None] + + atomic_masses = [atomic_masses_common[n] if i is None else i for n,i in enumerate(atomic_masses_2021)] + + if atom in element_names: + return atomic_masses[element_names.index(atom)] + elif atom in chemical_symbols: + return atomic_masses[chemical_symbols.index(atom)] + elif atom in atomic_number: + return atomic_masses[atomic_number.index(atom)] + else: + raise RuntimeError('unknown atomic identifier', atom, 'if one want to use isotopes, or non-standard element names, chemical symbols, or atomic number in the type_map list, please customize the mass_map list instead of using "auto".') + + +def update_mass_map(jdata): + if jdata['mass_map'] == 'auto': + jdata['mass_map'] = [get_atomic_masses(i) for i in jdata['type_map']] + + def gen_run(args) : if args.PARAM and args.MACHINE: if args.debug: diff --git a/dpgen/main.py b/dpgen/main.py index c93c41ef4..7c4dd5932 100644 --- a/dpgen/main.py +++ b/dpgen/main.py @@ -16,7 +16,7 @@ from dpgen.database.run import db_run from dpgen.tools.run_report import run_report from dpgen.tools.auto_gen_param import auto_gen_param -from dpgen import info, __version__, __date__ +from dpgen import info, __version__ diff --git a/dpgen/remote/RemoteJob.py b/dpgen/remote/RemoteJob.py index 4cdc76e9c..992fb82f4 100644 --- a/dpgen/remote/RemoteJob.py +++ b/dpgen/remote/RemoteJob.py @@ -288,7 +288,26 @@ def _get_files(self, cwd = os.getcwd() os.chdir(self.local_root) with tarfile.open(of, "r:gz") as tar: - tar.extractall() + def is_within_directory(directory, target): + + abs_directory = os.path.abspath(directory) + abs_target = os.path.abspath(target) + + prefix = os.path.commonprefix([abs_directory, abs_target]) + + return prefix == abs_directory + + def safe_extract(tar, path=".", members=None, *, numeric_owner=False): + + for member in tar.getmembers(): + member_path = os.path.join(path, member.name) + if not is_within_directory(path, member_path): + raise Exception("Attempted Path Traversal in Tar File") + + tar.extractall(path, members, numeric_owner=numeric_owner) + + + safe_extract(tar) os.chdir(cwd) # cleanup os.remove(to_f) diff --git a/dpgen/simplify/arginfo.py b/dpgen/simplify/arginfo.py index c325c5628..7f89826ae 100644 --- a/dpgen/simplify/arginfo.py +++ b/dpgen/simplify/arginfo.py @@ -20,7 +20,7 @@ def general_simplify_arginfo() -> Argument: arginfo """ doc_labeled = "If true, the initial data is labeled." - doc_pick_data = "Path to the directory with the pick data with the deepmd/npy format. Systems are detected recursively." + doc_pick_data = "(List of) Path to the directory with the pick data with the deepmd/npy or the HDF5 file with deepmd/hdf5 format. Systems are detected recursively." doc_init_pick_number = "The number of initial pick data." doc_iter_pick_number = "The number of pick data in each iteration." doc_model_devi_f_trust_lo = "The lower bound of forces for the selection for the model deviation." @@ -28,7 +28,7 @@ def general_simplify_arginfo() -> Argument: return [ Argument("labeled", bool, optional=True, default=False, doc=doc_labeled), - Argument("pick_data", str, doc=doc_pick_data), + Argument("pick_data", [str, list], doc=doc_pick_data), Argument("init_pick_number", int, doc=doc_init_pick_number), Argument("iter_pick_number", int, doc=doc_iter_pick_number), Argument("model_devi_f_trust_lo", float, optional=False, doc=doc_model_devi_f_trust_lo), @@ -71,10 +71,16 @@ def fp_args() -> List[Argument]: """ doc_fp_task_max = 'Maximum of structures to be calculated in 02.fp of each iteration.' doc_fp_task_min = 'Minimum of structures to be calculated in 02.fp of each iteration.' + doc_fp_accurate_threshold = 'If the accurate ratio is larger than this number, no fp calculation will be performed, i.e. fp_task_max = 0.' + doc_fp_accurate_soft_threshold = 'If the accurate ratio is between this number and fp_accurate_threshold, the fp_task_max linearly decays to zero.' return [ Argument("fp_task_max", int, optional=True, doc=doc_fp_task_max), Argument("fp_task_min", int, optional=True, doc=doc_fp_task_min), + Argument("fp_accurate_threshold", float, + optional=True, doc=doc_fp_accurate_threshold), + Argument("fp_accurate_soft_threshold", float, + optional=True, doc=doc_fp_accurate_soft_threshold), ] diff --git a/dpgen/simplify/simplify.py b/dpgen/simplify/simplify.py index 9e8fc3632..1aeabe14c 100644 --- a/dpgen/simplify/simplify.py +++ b/dpgen/simplify/simplify.py @@ -19,10 +19,11 @@ import fnmatch import dpdata import numpy as np +from typing import Union, List from dpgen import dlog from dpgen import SHORT_CMD -from dpgen.util import sepline, expand_sys_str +from dpgen.util import sepline, expand_sys_str, normalize from distutils.version import LooseVersion from dpgen.dispatcher.Dispatcher import Dispatcher, _split_tasks, make_dispatcher, make_submission from dpgen.generator.run import make_train, run_train, post_train, run_fp, post_fp, fp_name, model_devi_name, train_name, train_task_fmt, sys_link_fp_vasp_pp, make_fp_vasp_incar, make_fp_vasp_kp, make_fp_vasp_cp_cvasp, data_system_fmt, model_devi_task_fmt, fp_task_fmt @@ -30,6 +31,7 @@ from dpgen.generator.lib.utils import log_iter, make_iter_name, create_path, record_iter from dpgen.generator.lib.gaussian import make_gaussian_input from dpgen.remote.decide_machine import convert_mdata +from .arginfo import simplify_jdata_arginfo picked_data_name = "data.picked" @@ -46,11 +48,37 @@ def get_system_cls(jdata): return dpdata.System -def get_multi_system(path, jdata): +def get_multi_system(path: Union[str, List[str]], jdata: dict) -> dpdata.MultiSystems: + """Get MultiSystems from a path or list of paths. + + Both NumPy and HDF5 formats are supported. For details + of two formats, refer to DeePMD-kit documentation. + + If `labeled` in jdata is True, returns MultiSystems with LabeledSystem. + Otherwise, returns MultiSystems with System. + + Parameters + ---------- + path : str or list of str + path or list of paths to the dataset + jdata : dict + parameters which may contain `labeled` key + + Returns + ------- + dpdata.MultiSystems + MultiSystems with LabeledSystem or System + """ system = get_system_cls(jdata) - system_paths = expand_sys_str(path) + if not isinstance(path, (list, tuple)): + path = [path] + system_paths = [] + for pp in path: + system_paths.extend(expand_sys_str(pp)) systems = dpdata.MultiSystems( - *[system(s, fmt='deepmd/npy') for s in system_paths]) + *[system(s, fmt=('deepmd/npy' if "#" not in s else 'deepmd/hdf5')) for s in system_paths], + type_map=jdata['type_map'], + ) return systems @@ -114,7 +142,7 @@ def init_pick(iter_index, jdata, mdata): def _init_dump_selected_frames(systems, labels, selc_idx, sys_data_path, jdata): - selc_systems = dpdata.MultiSystems() + selc_systems = dpdata.MultiSystems(type_map=jdata['type_map']) for j in selc_idx: sys_name, sys_id = labels[j] selc_systems.append(systems[sys_name][sys_id]) @@ -213,13 +241,14 @@ def post_model_devi(iter_index, jdata, mdata): f_trust_lo = jdata['model_devi_f_trust_lo'] f_trust_hi = jdata['model_devi_f_trust_hi'] - sys_accurate = dpdata.MultiSystems() - sys_candinate = dpdata.MultiSystems() - sys_failed = dpdata.MultiSystems() + type_map = jdata.get("type_map", []) + sys_accurate = dpdata.MultiSystems(type_map=type_map) + sys_candinate = dpdata.MultiSystems(type_map=type_map) + sys_failed = dpdata.MultiSystems(type_map=type_map) labeled = jdata.get("labeled", False) - sys_entire = dpdata.MultiSystems().from_deepmd_npy(os.path.join(work_path, rest_data_name + ".old"), labeled=labeled) - + sys_entire = dpdata.MultiSystems(type_map = type_map).from_deepmd_npy(os.path.join(work_path, rest_data_name + ".old"), labeled=labeled) + detail_file_name = detail_file_name_prefix with open(os.path.join(work_path, detail_file_name)) as f: for line in f: @@ -268,7 +297,7 @@ def post_model_devi(iter_index, jdata, mdata): (counter['candidate'], len(pick_idx), float(len(pick_idx))/counter['candidate']*100., len(rest_idx), float(len(rest_idx))/counter['candidate']*100.)) # dump the picked candinate data - picked_systems = dpdata.MultiSystems() + picked_systems = dpdata.MultiSystems(type_map = type_map) for j in pick_idx: sys_name, sys_id = labels[j] picked_systems.append(sys_candinate[sys_name][sys_id]) @@ -278,7 +307,7 @@ def post_model_devi(iter_index, jdata, mdata): # dump the rest data (not picked candinate data and failed data) - rest_systems = dpdata.MultiSystems() + rest_systems = dpdata.MultiSystems(type_map = type_map) for j in rest_idx: sys_name, sys_id = labels[j] rest_systems.append(sys_candinate[sys_name][sys_id]) @@ -315,14 +344,16 @@ def make_fp_configs(iter_index, jdata): create_path(work_path) picked_data_path = os.path.join(iter_name, model_devi_name, picked_data_name) systems = get_multi_system(picked_data_path, jdata) + ii = 0 jj = 0 for system in systems: for subsys in system: - task_name = "task." + fp_task_fmt % (0, jj) + task_name = "task." + fp_task_fmt % (ii, jj) task_path = os.path.join(work_path, task_name) create_path(task_path) subsys.to('vasp/poscar', os.path.join(task_path, 'POSCAR')) jj += 1 + ii += 1 def make_fp_gaussian(iter_index, jdata): @@ -410,13 +441,8 @@ def run_iter(param_file, machine_file): with open(machine_file, 'r') as fp: mdata = json.load(fp) - if jdata.get('pretty_print', False): - fparam = SHORT_CMD+'_' + \ - param_file.split('.')[0]+'.'+jdata.get('pretty_format', 'json') - dumpfn(jdata, fparam, indent=4) - fmachine = SHORT_CMD+'_' + \ - machine_file.split('.')[0]+'.'+jdata.get('pretty_format', 'json') - dumpfn(mdata, fmachine, indent=4) + jdata_arginfo = simplify_jdata_arginfo() + jdata = normalize(jdata_arginfo, jdata) if mdata.get('handlers', None): if mdata['handlers'].get('smtp', None): diff --git a/dpgen/tools/relabel.py b/dpgen/tools/relabel.py index 75117ce05..21dd0bf8e 100755 --- a/dpgen/tools/relabel.py +++ b/dpgen/tools/relabel.py @@ -6,7 +6,7 @@ sys.path.insert(0, os.path.join(os.path.dirname(os.path.realpath(__file__)), '..')) from dpgen.generator.lib.pwscf import make_pwscf_input from dpgen.generator.lib.siesta import make_siesta_input -from dpgen.generator.run import make_vasp_incar +from dpgen.generator.run import make_vasp_incar, update_mass_map import dpdata def get_lmp_info(input_file) : @@ -85,6 +85,7 @@ def create_init_tasks(target_folder, param_file, output, fp_json, verbose = True output = os.path.abspath(output) tool_path = os.path.join(os.path.dirname(os.path.realpath(__file__)), '..', 'template') jdata = json.load(open(os.path.join(target_folder, param_file))) + update_mass_map(jdata) fp_jdata = json.load(open(fp_json)) # fp settings mass_map = jdata['mass_map'] @@ -141,6 +142,7 @@ def create_tasks(target_folder, param_file, output, fp_json, verbose = True, num output = os.path.abspath(output) tool_path = os.path.join(os.path.dirname(os.path.realpath(__file__)), '..', 'template') jdata = json.load(open(os.path.join(target_folder, param_file))) + update_mass_map(jdata) fp_jdata = json.load(open(fp_json)) # goto input cwd = os.getcwd() diff --git a/dpgen/util.py b/dpgen/util.py index bab822a83..ef3c96de2 100644 --- a/dpgen/util.py +++ b/dpgen/util.py @@ -3,6 +3,7 @@ from typing import Union, List from pathlib import Path +import h5py from dargs import Argument from dpgen import dlog @@ -34,6 +35,8 @@ def box_center(ch='',fill=' ',sp="|"): def expand_sys_str(root_dir: Union[str, Path]) -> List[str]: """Recursively iterate over directories taking those that contain `type.raw` file. + If root_dir is a file but not a directory, it will be assumed as an HDF5 file. + Parameters ---------- root_dir : Union[str, Path] @@ -45,9 +48,19 @@ def expand_sys_str(root_dir: Union[str, Path]) -> List[str]: list of string pointing to system directories """ root_dir = Path(root_dir) - matches = [str(d) for d in root_dir.rglob("*") if (d / "type.raw").is_file()] - if (root_dir / "type.raw").is_file(): - matches.append(str(root_dir)) + if root_dir.is_dir(): + matches = [str(d) for d in root_dir.rglob("*") if (d / "type.raw").is_file()] + if (root_dir / "type.raw").is_file(): + matches.append(str(root_dir)) + elif root_dir.is_file(): + # HDF5 file + with h5py.File(root_dir, 'r') as f: + # list of keys in the h5 file + f_keys = ["/"] + f.visit(lambda x: f_keys.append("/" + x)) + matches = ["%s#%s"%(root_dir, d) for d in f_keys if str(Path(d) / "type.raw") in f_keys] + else: + raise OSError(f"{root_dir} does not exist.") return matches def normalize(arginfo: Argument, data: dict, strict_check: bool = True) -> dict: diff --git a/examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json b/examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json index a90b04f35..40bf56abe 100644 --- a/examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json +++ b/examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json @@ -1,6 +1,6 @@ { "api_version": "1.0", - "train": [ + "train": { "command": "dp", "machine": { @@ -14,6 +14,7 @@ } }, "resources": { + "batch_type": "PBS", "number_node": 1, "cpu_per_node": 4, "gpu_per_node": 1, @@ -24,9 +25,8 @@ "para_deg": 3, "source_list": ["/home/fengbo/deepmd.1.2.4.env"] } - } - ], - "model_devi":[ + }, + "model_devi": { "command": "lmp", "machine":{ @@ -40,6 +40,7 @@ } }, "resources": { + "batch_type": "PBS", "number_node": 1, "cpu_per_node": 4, "gpu_per_node": 1, @@ -51,9 +52,8 @@ "user_forward_files" : [], "_comments" : "In user_backward_files, define output files to be collected.", "user_backward_files" : ["HILLS"] - } - ], - "fp":[ + }, + "fp": { "command": "vasp_std", "machine":{ @@ -67,6 +67,7 @@ } }, "resources": { + "batch_type": "PBS", "number_node": 1, "cpu_per_node": 32, "gpu_per_node": 0, @@ -79,5 +80,4 @@ "_comments" : "In user_backward_files, define output files to be collected.", "user_backward_files" : [] } - ] } diff --git a/examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json b/examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json index ed3dfbad7..b13293fe1 100644 --- a/examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json +++ b/examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json @@ -1,6 +1,6 @@ { "api_version": "1.0", - "train" :[ + "train" : { "command": "dp", "machine": { @@ -8,8 +8,9 @@ "context_type": "DpCloudServerContext", "local_root" : "./", "remote_profile":{ - "username": "yfb222333", + "email": "yfb222333", "password": "", + "program_id": 0, "input_data":{ "job_type": "indicate", "log_file": "dp_cloud_server.log", @@ -33,23 +34,25 @@ } }, "resources": { + "batch_type": "DpCloudServer", "number_node": 1, "cpu_per_node": 4, "gpu_per_node": 1, "queue_name": "GPU", "group_size": 1 } - }], + }, "model_devi": - [{ + { "command": "lmp -i input.lammps -v restart 0", "machine": { "batch_type": "DpCloudServer", "context_type": "DpCloudServerContext", "local_root" : "./", "remote_profile":{ - "username": "yfb222333", + "email": "yfb222333", "password": "", + "program_id": 0, "input_data":{ "job_type": "indicate", "log_file": "dp_cloud_server.log", @@ -73,23 +76,25 @@ } }, "resources": { + "batch_type": "DpCloudServer", "number_node": 1, "cpu_per_node": 4, "gpu_per_node": 1, "queue_name": "GPU", "group_size": 5 } - }], + }, "fp": - [{ + { "command": "mpirun -n 16 vasp_std", "machine": { "batch_type": "DpCloudServer", "context_type": "DpCloudServerContext", "local_root" : "./", "remote_profile":{ - "username": "yfb222333", + "email": "yfb222333", "password": "", + "program_id": 0, "input_data":{ "job_type": "indicate", "log_file": "dp_cloud_server.log", @@ -112,6 +117,7 @@ } }, "resources": { + "batch_type": "DpCloudServer", "number_node": 1, "cpu_per_node": 32, "gpu_per_node": 0, @@ -122,5 +128,4 @@ ] } } - ] } diff --git a/examples/init/abacus/CuW.json b/examples/init/abacus/CuW/CuW.json similarity index 100% rename from examples/init/abacus/CuW.json rename to examples/init/abacus/CuW/CuW.json diff --git a/examples/init/abacus/INPUT b/examples/init/abacus/CuW/INPUT similarity index 100% rename from examples/init/abacus/INPUT rename to examples/init/abacus/CuW/INPUT diff --git a/examples/init/abacus/INPUT.md b/examples/init/abacus/CuW/INPUT.md similarity index 100% rename from examples/init/abacus/INPUT.md rename to examples/init/abacus/CuW/INPUT.md diff --git a/examples/init/abacus/fcc-Al-lcao/Al.STRU b/examples/init/abacus/fcc-Al-lcao/Al.STRU new file mode 100644 index 000000000..6c8b504c6 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/Al.STRU @@ -0,0 +1,23 @@ +ATOMIC_SPECIES +Al 26.982 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_9au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +4.04 0.0 0.0 +0.0 4.04 0.0 +0.0 0.0 4.04 + +ATOMIC_POSITIONS +Direct # Cartesian(Unit is LATTICE_CONSTANT) +Al +0.0 +4 +0.00 0.00 0.00 1 1 1 +0.51 0.51 0.00 1 1 1 +0.50 0.00 0.50 1 1 1 +0.00 0.50 0.50 1 1 1 diff --git a/examples/init/abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf b/examples/init/abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf new file mode 100644 index 000000000..51a1e8dba --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 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1.435508098330e-03 1.147407005317e-03 8.852535528600e-04 + 6.544321470349e-04 4.588642296619e-04 3.006765031383e-04 1.799705705548e-04 + 9.472133372655e-05 4.082158294282e-05 1.227773636824e-05 1.547916295765e-06 + 0.000000000000e+00 \ No newline at end of file diff --git a/examples/init/abacus/fcc-Al-lcao/INPUT.md b/examples/init/abacus/fcc-Al-lcao/INPUT.md new file mode 100644 index 000000000..29fb24cc1 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/INPUT.md @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation md +ntype 1 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 100 +scf_thr 1e-8 +scf_nmax 100 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 + +cal_stress 1 + +md_type 0 +md_nstep 10 +md_tfirst 10 +md_tfreq 0.5 diff --git a/examples/init/abacus/fcc-Al-lcao/INPUT.rlx b/examples/init/abacus/fcc-Al-lcao/INPUT.rlx new file mode 100644 index 000000000..d5baae348 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/INPUT.rlx @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation relax +ntype 1 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 100 +scf_thr 1e-8 +scf_nmax 100 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 + +cal_stress 1 + +kspacing 100 diff --git a/examples/init/abacus/fcc-Al-lcao/KPT.md b/examples/init/abacus/fcc-Al-lcao/KPT.md new file mode 100644 index 000000000..c289c0158 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/KPT.md @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/init/abacus/fcc-Al-lcao/KPT.rlx b/examples/init/abacus/fcc-Al-lcao/KPT.rlx new file mode 100644 index 000000000..f5f7f4ec3 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/KPT.rlx @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/examples/init/abacus/fcc-Al-lcao/init.json b/examples/init/abacus/fcc-Al-lcao/init.json new file mode 100644 index 000000000..baedb830f --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/init.json @@ -0,0 +1,24 @@ +{ + "init_fp_style": "ABACUS", + "stages": [1,2,3,4], + "cell_type": "diamond", + "super_cell": [2, 1, 1], + "elements": ["Al"], + "from_poscar": true, + "from_poscar_path": "./Al.STRU", + "potcars": ["Al_ONCV_PBE-1.0.upf"], + "orb_files": ["Al_gga_9au_100Ry_4s4p1d.orb"], + "relax_incar": "./INPUT.rlx", + "md_incar" : "./INPUT.md", + "relax_kpt": "./KPT.rlx", + "md_kpt": "./KPT.md", + "md_nstep": 3, + "scale": [1.00], + "skip_relax": false, + "pert_numb": 2, + "pert_box": 0.03, + "pert_atom": 0.01, + "deepgen_templ": "../generator/template/", + "coll_ndata": 5000, + "_comment": "that's all" +} diff --git a/examples/init/abacus/fcc-Al-lcao/machine.json b/examples/init/abacus/fcc-Al-lcao/machine.json new file mode 100644 index 000000000..ba74f0297 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/machine.json @@ -0,0 +1,106 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 50 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "group_size": 50, + "local_root":"./", + "source_list": [""] + } + } + ] +} diff --git a/examples/init/abacus/fcc-Al-pw/Al.STRU b/examples/init/abacus/fcc-Al-pw/Al.STRU new file mode 100644 index 000000000..0c5249a4b --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/Al.STRU @@ -0,0 +1,20 @@ +ATOMIC_SPECIES +Al 26.982 Al_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +4.04 0.0 0.0 +0.0 4.04 0.0 +0.0 0.0 4.04 + +ATOMIC_POSITIONS +Direct # Cartesian(Unit is LATTICE_CONSTANT) +Al +0.0 +4 +0.00 0.00 0.00 1 1 1 +0.48 0.53 0.00 1 1 1 +0.50 0.00 0.50 1 1 1 +0.00 0.50 0.50 1 1 1 diff --git a/examples/init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf b/examples/init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf new file mode 100644 index 000000000..51a1e8dba --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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8.2140970530E-02 8.1417721111E-02 8.0700973471E-02 7.9990670860E-02 + 7.9286754644E-02 7.8589164292E-02 7.7897813190E-02 7.7212554420E-02 + 7.6533446468E-02 7.5860437783E-02 7.5193475091E-02 7.4532503386E-02 + 7.3877465923E-02 7.3228291074E-02 7.2584818662E-02 7.1947115361E-02 + 7.1315132942E-02 7.0688821596E-02 + + diff --git a/examples/init/abacus/fcc-Al-pw/INPUT.md b/examples/init/abacus/fcc-Al-pw/INPUT.md new file mode 100644 index 000000000..cd4a9ddc1 --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/INPUT.md @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation md +ntype 1 +symmetry 1 +pseudo_dir ./ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 40 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +cal_stress 1 +md_nstep 3 +md_tfirst 10 +md_tfreq 0.1 +out_stru 1 diff --git a/examples/init/abacus/fcc-Al-pw/INPUT.rlx b/examples/init/abacus/fcc-Al-pw/INPUT.rlx new file mode 100644 index 000000000..66e41eb09 --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/INPUT.rlx @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation relax +ntype 1 +symmetry 1 +pseudo_dir ./ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 40 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +kspacing 200 diff --git a/examples/init/abacus/fcc-Al-pw/init.json b/examples/init/abacus/fcc-Al-pw/init.json new file mode 100644 index 000000000..0874040e4 --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/init.json @@ -0,0 +1,23 @@ +{ + "init_fp_style": "ABACUS", + "stages": [1,2,3,4], + "cell_type": "fcc", + "super_cell": [2, 1, 1], + "elements": ["Al"], + "from_poscar": true, + "from_poscar_path": "./Al.STRU", + "potcars": ["Al_ONCV_PBE-1.0.upf"], + "relax_incar": "INPUT.rlx", + "relax_kpt": "KPT", + "md_incar" : "INPUT.md", + "md_kpt" : "KPT", + "skip_relax": false, + "scale": [1.00], + "pert_numb": 10, + "md_nstep" : 10, + "pert_box": 0.01, + "pert_atom": 0.01, + "deepgen_templ": "../generator/template/", + "coll_ndata": 10, + "_comment": "that's all" +} diff --git a/examples/init/abacus/fcc-Al-pw/machine.json b/examples/init/abacus/fcc-Al-pw/machine.json new file mode 100644 index 000000000..ba74f0297 --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/machine.json @@ -0,0 +1,106 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 50 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "group_size": 50, + "local_root":"./", + "source_list": [""] + } + } + ] +} diff --git a/examples/init/ch4.json b/examples/init/ch4.json index c1669cf4e..3902c24da 100644 --- a/examples/init/ch4.json +++ b/examples/init/ch4.json @@ -14,7 +14,6 @@ "md_nstep" : 10, "pert_box": 0.03, "pert_atom": 0.01, - "deepgen_templ": "../generator/template/", "coll_ndata": 5000, "_comment": "that's all" } diff --git a/examples/init/surf.json b/examples/init/surf.json index aab85596b..902fc8d0b 100644 --- a/examples/init/surf.json +++ b/examples/init/surf.json @@ -11,7 +11,7 @@ 1 ], "z_min": 9, - "vacuum_max": 9, + "vacuum_max": 9.0, "vacuum_resol": [ 0.5, 1 diff --git a/dpgen/generator/ch4/machine.json b/examples/run/ch4/machine.json similarity index 100% rename from dpgen/generator/ch4/machine.json rename to examples/run/ch4/machine.json diff --git a/dpgen/generator/ch4/param.json b/examples/run/ch4/param.json similarity index 97% rename from dpgen/generator/ch4/param.json rename to examples/run/ch4/param.json index 0a71c295f..2a996e5fe 100644 --- a/dpgen/generator/ch4/param.json +++ b/examples/run/ch4/param.json @@ -62,7 +62,6 @@ "numb_test": 4, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, @@ -77,8 +76,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0], diff --git a/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json index 4089e7326..b7da49de3 100644 --- a/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json @@ -120,8 +120,6 @@ "shuffle_poscar": false, "fp_task_max": 20, "fp_task_min": 5, - "fp_pp_path": ".", - "fp_pp_files": [], "fp_params": { "cutoff": "400", "rel_cutoff": "50", diff --git a/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json index cda28a5ec..f75398f4c 100644 --- a/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json @@ -77,8 +77,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0], diff --git a/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json index d153d95d1..a7fb9a501 100644 --- a/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json @@ -30,7 +30,6 @@ ], "_comment": " that's all ", "numb_models": 4, - "train_param": "input.json", "default_training_param": { "_comment": "that's all", "use_smooth": true, @@ -126,7 +125,7 @@ "fp_params": { "ecut": 300, "ediff": 1e-4, - "kspacing": 1, + "kspacing": 1.0, "mixingWeight": 0.05, "NumberPulay": 5, "_comment": " that's all " diff --git a/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json b/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json index dafa6581c..f5f6c9934 100644 --- a/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json +++ b/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json @@ -131,8 +131,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ diff --git a/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json index f69b4652d..c6c7befea 100644 --- a/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json @@ -77,8 +77,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0], diff --git a/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json b/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json index 0d6b0c499..29065b3e4 100644 --- a/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json +++ b/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json @@ -15,7 +15,6 @@ ], "init_data_prefix": "somplace/tyk2-dpgen", "init_data_sys": ["init_data", "mdtraj_data"], - "init_multi_systems": true, "sys_configs_prefix": "somplace/tyk2-dpgen", "sys_configs": [ ["model_devi/lig_ejm_31"], @@ -126,8 +125,6 @@ "model_devi_dt": 0.001, "model_devi_f_trust_lo": 0.20, "model_devi_f_trust_hi": 0.40, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_skip": 0, "model_devi_nopbc": true, diff --git a/examples/run/deprecated/param-h2oscan-vasp.json b/examples/run/deprecated/param-h2oscan-vasp.json index cf296dbef..9d35a309c 100644 --- a/examples/run/deprecated/param-h2oscan-vasp.json +++ b/examples/run/deprecated/param-h2oscan-vasp.json @@ -162,8 +162,6 @@ "model_devi_skip": 10, "model_devi_f_trust_lo": 0.150, "model_devi_f_trust_hi": 0.250, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "_comment": "group 1: 0,1,11,lw; group 2: 2-6,9,12-15; group 3: 7,8,lw; group 4: 10.", "model_devi_jobs": [ diff --git a/examples/run/deprecated/param-mg-vasp-ucloud.json b/examples/run/deprecated/param-mg-vasp-ucloud.json index 9d3c3cf61..63b634f81 100644 --- a/examples/run/deprecated/param-mg-vasp-ucloud.json +++ b/examples/run/deprecated/param-mg-vasp-ucloud.json @@ -108,8 +108,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ diff --git a/examples/run/deprecated/param-mg-vasp.json b/examples/run/deprecated/param-mg-vasp.json index 6829142b4..df13dec8d 100644 --- a/examples/run/deprecated/param-mg-vasp.json +++ b/examples/run/deprecated/param-mg-vasp.json @@ -108,8 +108,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0,4,26,30], "temps": [ 50], "press": [1.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "nvt", "_idx": "00"}, diff --git a/examples/run/deprecated/param-pyridine-pwscf.json b/examples/run/deprecated/param-pyridine-pwscf.json index a224b33f2..c1044ae3b 100644 --- a/examples/run/deprecated/param-pyridine-pwscf.json +++ b/examples/run/deprecated/param-pyridine-pwscf.json @@ -78,8 +78,6 @@ "model_devi_skip": 10, "model_devi_f_trust_lo": 0.200, "model_devi_f_trust_hi": 0.300, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/examples/run/dp-calypso-vasp/machine.json b/examples/run/dp-calypso-vasp/machine.json new file mode 100644 index 000000000..f07f2dd87 --- /dev/null +++ b/examples/run/dp-calypso-vasp/machine.json @@ -0,0 +1,70 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "pbs", + "context_type": "lazylocal", + "local_root" : "./" + }, + "resources": { + "envs": {"LD_LIBRARY_PATH": "/opt/software/cuda/10.1/lib64:$LD_LIBRARY_PATH"}, + "custom_flags":["#PBS -l walltime=48:0:0"], + "number_node": 1, + "local_root":"./", + "cpu_per_node": 16, + "gpu_per_node": 1, + "queue_name": "T4_16_62", + "group_size": 1 + } + }], + "model_devi": + [{ + "calypso_path":"/home/zhenyu/workplace/dpgen/AA-2400/debug/calypso_input", + "deepmdkit_python":"/home/zhenyu/soft/deepmd-kit/envs/debug/bin/python", + "_deepmdkit_python":"this python will be used to optimize structures generated by CALYPSO with ase", + "_deepmdkit_python":"and also will be used to calculate model deviation in iter.000001/01.model_devi/model_devi_results", + "_deepmdkit_python":"with calypso_run_model_devi.py script", + "command": "", + "machine": { + "_batch_type": "pbs", + "batch_type": "shell", + "context_type": "lazylocal", + "remote_root": "/home/zhenyu/workplace/dpgen/AA-2400/debug/temp", + "local_root" : "./" + }, + "resources": { + "envs": {"LD_LIBRARY_PATH": "/opt/software/cuda/10.1/lib64:$LD_LIBRARY_PATH"}, + "custom_flags":["#PBS -l walltime=48:0:0"], + "number_node": 1, + "local_root":"./", + "cpu_per_node": 16, + "gpu_per_node": 1, + "queue_name": "T4_16_62", + "group_size": 50 + } + }], + "fp": + [{ + "command": "mpirun -n 32 /opt/vasp/vasp_std", + "machine": { + "batch_type": "shell", + "context_type": "lazylocal", + "local_root" : "./", + "remote_root": "/home/zhenyu/workplace/dpgen/AA-2400/debug/temp" + }, + "resources": { + "number_node": 1, + "cpu_per_node": 12, + "gpu_per_node": 0, + "queue_name": "C_32_64", + "group_size": 10, + "local_root":"./", + "custom_flags":["#PBS -l walltime=200:0:0"], + "source_list": ["/opt/intel/oneapi/setvars.sh"] + } + } + ] +} diff --git a/examples/run/dp-calypso-vasp/param.json b/examples/run/dp-calypso-vasp/param.json new file mode 100644 index 000000000..1818a12fb --- /dev/null +++ b/examples/run/dp-calypso-vasp/param.json @@ -0,0 +1,127 @@ +{ + "model_devi_engine":"calypso", + "_calypso_path":"/home/zhenyu/workplace/dpgen/AA-2400/debug", + "_calypso_input_path":"/home/zhenyu/workplace/dpgen/AA-2400/debug/calypso_input", + "_model_devi_max_iter": 50, + "vsc":false, + + "type_map": [ + "Mg", + "Al", + "Cu" + ], + "mass_map": [ + 24, + 27, + 64 + ], + "init_data_prefix":"/home/zhenyu/workplace/dpgen/AA-2400/data/", + "init_data_sys": [ + "data.init/data.init/AlCuMg/init.000" + ], + "_comment": " that's all ", + + "training_init_model": false, + "training_iter0_model_path": "/home/zhenyu/workplace/dpgen/AA-2400/pb/00[0-3]", + "training_reuse_iter": 0, + "training_reuse_old_ratio": 0.9, + "training_reuse_start_lr": 1e-4, + "training_reuse_stop_batch": 1000000, + "training_reuse_start_pref_e": 0.2, + "training_reuse_start_pref_f": 100, + + "numb_models": 4, + "default_training_param": { + "model": { + "descriptor": { + "type": "se_e2_a", + "sel": [ + 500, + 700, + 1100 + ], + "rcut_smth": 2.0, + "rcut": 12.0, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "axis_neuron": 12, + "type_one_side": true, + "seed": 1801819940, + "_activation_function": "tanh" + }, + "fitting_net": { + "neuron": [ + 240, + 240, + 240 + ], + "resnet_dt": true, + "seed": 2375417769 + }, + "type_map": [ + "Mg", + "Al", + "Cu" + ] + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 5000 + }, + "loss": { + "start_pref_e": 0.2, + "limit_pref_e": 2, + "start_pref_f": 100, + "limit_pref_f": 1, + "start_pref_v": 0, + "limit_pref_v": 0 + }, + "training": { + "stop_batch": 6000, + "seed": 3982377700, + "_comment": "that's all", + "disp_file": "lcurve.out", + "disp_freq": 2000, + "numb_test": 4, + "save_freq": 2000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "set_prefix": "set" + } + }, + "sys_configs":"", + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.15, + "model_devi_e_trust_lo": 10000000000.0, + "model_devi_e_trust_hi": 10000000000.0, + "model_devi_clean_traj": true, + "model_devi_jobs": [ +{"times":[0],"NameOfAtoms":["Mg","Al","Cu"],"NumberOfAtoms":[1,1,1],"NumberOfFormula":[1,1],"Volume":[30],"DistanceOfIon":[[1.48,1.44,1.59],[1.44,1.41,1.56],[1.59,1.56,1.70]],"PsoRatio":[0.6],"PopSize":[500],"MaxStep":[3],"ICode":[1],"Split":"T","VSC":"T","MaxNumAtom":[31],"CtrlRange":[[1,10],[1,10],[1,10]]}, +{"times":[1],"NameOfAtoms":["Mg","Al"],"NumberOfAtoms":[1,1],"NumberOfFormula":[1,1],"Volume":[30],"DistanceOfIon":[[1.48,1.44],[1.44,1.41]],"PsoRatio":[0.6],"PopSize":[500],"MaxStep":[3],"ICode":[1],"Split":"T"}, +{"times":[3],"NameOfAtoms":["Al","Cu"],"NumberOfAtoms":[1,10],"NumberOfFormula":[1,2],"Volume":[300],"DistanceOfIon":[[1.48,1.44],[1.44,1.41]],"PsoRatio":[0.6],"PopSize":[5],"MaxStep":[3],"ICode":[1],"Split":"T"}, +{"times":[2],"NameOfAtoms":["Mg","Al","Cu"],"NumberOfAtoms":[1,1,1],"NumberOfFormula":[1,1],"Volume":[30],"DistanceOfIon":[[1.48,1.44,1.59],[1.44,1.41,1.56],[1.59,1.56,1.70]],"PsoRatio":[0.6],"PopSize":[5],"MaxStep":[1],"ICode":[1],"Split":"T","VSC":"T","MaxNumAtom":[31],"CtrlRange":[[1,10],[1,10],[1,10]],"PSTRESS":[0],"fmax":[0.01]}, +{"times":[4],"NameOfAtoms":["Mg","Al","Cu"],"NumberOfAtoms":[1,1,1],"NumberOfFormula":[1,1],"Volume":30,"DistanceOfIon":[[1.48,1.44,1.59],[1.44,1.41,1.56],[1.59,1.56,1.70]],"PsoRatio":0.6,"PopSize":5,"MaxStep":1,"ICode":1,"Split":"T","VSC":"T","MaxNumAtom":31,"CtrlRange":[[1,10],[1,10],[1,10]],"PSTRESS":[0, 400 ],"fmax":0.01} + ], + + "fp_style": "vasp", + "shuffle_poscar": false, + "fp_task_max": 10, + "fp_task_min": 1, + "fp_pp_path": "/home/zhenyu/workplace/dpgen/AA-2400/vasp_input", + "fp_pp_files": [ + "POTCAR.Mg", + "POTCAR.Al", + "POTCAR.Cu" + ], + "fp_incar":"/home/zhenyu/workplace/dpgen/AA-2400/vasp_input/INCAR" +} diff --git a/examples/run/dp-lammps-enhance_sampling/lmp/input.lammps b/examples/run/dp-lammps-enhance_sampling/lmp/input.lammps index 05af2c07e..e498fa0f9 100644 --- a/examples/run/dp-lammps-enhance_sampling/lmp/input.lammps +++ b/examples/run/dp-lammps-enhance_sampling/lmp/input.lammps @@ -20,7 +20,7 @@ mass 2 1.008 #Interatomic potentials - DeepMD pair_style deepmd -pair_coeff +pair_coeff * * #MD parameters diff --git a/examples/run/dp-lammps-enhance_sampling/param.json b/examples/run/dp-lammps-enhance_sampling/param.json index 72c1a3035..f63d04985 100644 --- a/examples/run/dp-lammps-enhance_sampling/param.json +++ b/examples/run/dp-lammps-enhance_sampling/param.json @@ -78,7 +78,6 @@ "numb_test": 10, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, @@ -94,19 +93,19 @@ "model_devi_clean_traj": false, "model_devi_plumed" : true, "model_devi_jobs": [ - { "sys_idx": [0],"traj_freq": 10,"_idx": "00", + { "sys_idx": [0],"trj_freq": 10,"_idx": "00", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/input.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [20000], "V_TEMP": [300], "V_PRES": [1]}, "plm": {"V_TEMP": [300], "V_STRIDE": [10]} } }, - { "sys_idx": [0],"traj_freq": 10,"_idx": "01", + { "sys_idx": [0],"trj_freq": 10,"_idx": "01", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/input.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [300], "V_PRES": [1]}, "plm": {"V_TEMP": [300], "V_STRIDE": [10]} } }, - { "sys_idx": [1],"traj_freq": 10,"_idx": "01", + { "sys_idx": [1],"trj_freq": 10,"_idx": "01", "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/input.plumed" }, "rev_mat":{ "lmp": {"V_NSTEPS": [300000], "V_TEMP": [300], "V_PRES": [1]}, "plm": {"V_TEMP": [300], "V_STRIDE": [10]} diff --git a/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json b/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json index a578b4a64..a0909cd28 100644 --- a/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json +++ b/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json @@ -88,8 +88,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e-3, - "model_devi_e_trust_hi": 1e-1, "model_devi_clean_traj": false, "model_devi_jobs": [ { @@ -125,7 +123,7 @@ ], "_comment": " 02.fp ", - "fp_style": "abacus/scf", + "fp_style": "abacus", "shuffle_poscar": false, "fp_task_max": 50, "fp_task_min": 8, diff --git a/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json b/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json index a5e684d3d..e9cf9b5e9 100644 --- a/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json +++ b/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json @@ -123,7 +123,7 @@ ], "_comment": " 02.fp ", - "fp_style": "abacus/scf", + "fp_style": "abacus", "shuffle_poscar": false, "fp_task_max": 30, "fp_task_min": 8, diff --git a/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json b/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json index fec7fcf92..f4f19b761 100644 --- a/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json +++ b/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json @@ -26,7 +26,6 @@ ], "_comment": " that's all ", "numb_models": 4, - "train_param": "input.json", "default_training_param": { "model": { "descriptor": { @@ -131,7 +130,5 @@ "shuffle_poscar": false, "fp_task_max": 20, "fp_task_min": 5, - "fp_pp_path": ".", - "fp_pp_files": [], "external_input_path": "/data/ybzhuang/methane-dpgen/dpgen-tutorial-2020-08-23/dpgen-tutorial-mathane/cp2k_dpgen/template.inp" } diff --git a/examples/run/dp1.x-lammps-vasp-et/param_elet.json b/examples/run/dp1.x-lammps-vasp-et/param_elet.json index a9431a557..27a225fe7 100644 --- a/examples/run/dp1.x-lammps-vasp-et/param_elet.json +++ b/examples/run/dp1.x-lammps-vasp-et/param_elet.json @@ -83,8 +83,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 } diff --git a/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json b/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json index 465897055..1032a4e0b 100644 --- a/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json +++ b/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json @@ -109,8 +109,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ diff --git a/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json b/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json index e63c6236b..7925ce3ee 100644 --- a/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json +++ b/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json @@ -90,8 +90,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 10000000000.0, - "model_devi_e_trust_hi": 10000000000.0, "model_devi_clean_traj": true, "model_devi_jobs": [ { diff --git a/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json index a0b799e8b..0260a5c16 100644 --- a/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json +++ b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json @@ -3,7 +3,6 @@ "mass_map": [12.011, 1.008], "init_data_prefix": "/home/jzzeng/0719dodecane/gen/", "init_data_sys": ["init_data"], - "init_multi_systems": true, "sys_configs": [ ["/home/jzzeng/0719dodecane/gen/data.dodecane.atomic"] ], @@ -66,8 +65,6 @@ "model_devi_skip": 100, "model_devi_f_trust_lo": 0.20, "model_devi_f_trust_hi": 0.45, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0], "temps": [ 3000], "trj_freq": 10, "nsteps": 2000, "ensemble": "nvt", "_idx": "00"}, @@ -79,8 +76,6 @@ "shuffle_poscar": false, "fp_task_max": 1000, "fp_task_min": 10, - "fp_pp_path": "/home/jzzeng/", - "fp_pp_files": [], "fp_params": { "keywords": "force mn15/6-31g**", "nproc": 4, diff --git a/examples/run/dp2.x-gromacs-gaussian/param.json b/examples/run/dp2.x-gromacs-gaussian/param.json index 30557d307..86561e34a 100644 --- a/examples/run/dp2.x-gromacs-gaussian/param.json +++ b/examples/run/dp2.x-gromacs-gaussian/param.json @@ -3,7 +3,6 @@ "mass_map": [2, 12, 14, 16, 17, 32, 35], "init_data_prefix": "/path/to/init/data", "init_data_sys": ["data.init"], - "init_multi_systems": true, "sys_configs_prefix": "/path/to/model/devi/data", "sys_configs": [ ["model_devi/CHEMBL3402749_500"], @@ -122,8 +121,6 @@ "model_devi_dt": 0.001, "model_devi_f_trust_lo": 0.20, "model_devi_f_trust_hi": 0.60, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_skip": 0, "model_devi_nopbc": true, diff --git a/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/machine.json b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/machine.json new file mode 100644 index 000000000..21d234673 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/machine.json @@ -0,0 +1,103 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" : + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "group_size": 1 + } + }, + "model_devi": + { + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "group_size": 50 + } + }, + "fp": + { + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "group_size": 50, + "source_list": [""] + } + } +} diff --git a/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/run_param.json b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/run_param.json new file mode 100644 index 000000000..cdfc177a7 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/run_param.json @@ -0,0 +1,110 @@ +{ + "type_map": [ + "Al" + ], + "mass_map": [ + 26.9815 + ], + "init_data_prefix": "./", + "init_data_sys": [ + "Al.STRU.02x01x01/02.md/sys-0008/deepmd" + ], + "sys_format":"abacus/stru", + "sys_configs_prefix": "./", + "sys_configs": [ + [ + "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/00000*/STRU" + ] + ], + "_comment": " that's all ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "Al" + ], + "descriptor": { + "type": "se_e2_a", + "sel": [ + 16 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 10, + 20, + 40 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 100 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "stop_batch": 20000, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": false, + "model_devi_jobs": [ + { "sys_idx": [0], "temps": [100], "press": [1.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "00"}, + { "sys_idx": [0], "temps": [100, 300], "press": [1.0, 100.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "01"} + + ], + "fp_style": "abacus", + "shuffle_poscar": false, + "fp_task_max": 20, + "fp_task_min": 5, + "fp_pp_path": "./", + "fp_pp_files": ["Al_ONCV_PBE-1.0.upf"], + "fp_orb_files": ["Al_gga_9au_100Ry_4s4p1d.orb"], + "k_points": [1,1,1,0,0,0], + "user_fp_params":{ + "ntype": 1, + "symmetry": 0, + "basis_type": "lcao", + "ecutwfc": 100, + "scf_thr": 1e-8, + "scf_nmax": 100, + "smearing_method": "gauss", + "smearing_sigma": 0.002, + "mixing_type": "pulay", + "mixing_beta": 0.3, + "cal_force": 1 + } +} diff --git a/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run new file mode 100644 index 000000000..1535634ed --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run @@ -0,0 +1,13 @@ +ntype 1 +ecutwfc 40 +mixing_type pulay +mixing_beta 0.8 +symmetry 1 +nspin 1 +ks_solver cg +smearing_method fixed +smearing_sigma 0.001 +scf_thr 1e-8 +cal_force 1 +kspacing 200 + diff --git a/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/machine.json b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/machine.json new file mode 100644 index 000000000..21d234673 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/machine.json @@ -0,0 +1,103 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" : + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "group_size": 1 + } + }, + "model_devi": + { + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "group_size": 50 + } + }, + "fp": + { + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "group_size": 50, + "source_list": [""] + } + } +} diff --git a/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/run_param.json b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/run_param.json new file mode 100644 index 000000000..1c492b309 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/run_param.json @@ -0,0 +1,129 @@ +{ + "type_map": [ + "Al" + ], + "mass_map": [ + 26.9815 + ], + "init_data_prefix": "./", + "init_data_sys": [ + "Al.STRU.02x01x01/02.md/sys-0008/deepmd" + ], + "sys_format":"abacus/stru", + "sys_configs_prefix": "./", + "sys_configs": [ + [ + "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/00000*/STRU" + ], + [ + "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/000010/STRU" + ] + ], + "_comment": " 00.train ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "Al" + ], + "descriptor": { + "type": "se_e2_a", + "sel": [ + 16 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 10, + 20, + 40 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 100 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "stop_batch": 20000, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "_comment": "01.model_devi ", + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": false, + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "temps": [ + 50 + ], + "press": [ + 1.0 + ], + "trj_freq": 10, + "nsteps": 300, + "ensemble": "nvt", + "_idx": "00" + }, + { + "sys_idx": [ + 1 + ], + "temps": [ + 50 + ], + "press": [ + 1.0 + ], + "trj_freq": 10, + "nsteps": 3000, + "ensemble": "nvt", + "_idx": "01" + } + ], + "fp_style": "abacus", + "shuffle_poscar": false, + "fp_task_max": 20, + "fp_task_min": 5, + "fp_pp_path": "./", + "fp_pp_files": [ + "Al_ONCV_PBE-1.0.upf" + ], + "fp_incar": "./INPUT.run" +} diff --git a/examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json new file mode 100644 index 000000000..254496728 --- /dev/null +++ b/examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json @@ -0,0 +1,144 @@ +{ + "type_map": [ + "H", + "C" + ], + "mass_map": [ + 1, + 12 + ], + "init_data_prefix": "./data", + "init_data_sys": [ + "deepmd" + ], + "sys_configs": [ + [ + "./data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000*/POSCAR" + ], + [ + "./data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR" + ] + ], + "_comment": " that's all ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "H", + "C" + ], + "descriptor": { + "type": "se_a", + "sel": [ + 16, + 4 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 120, + 120, + 120 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 200 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 1, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "_set_prefix": "set", + "stop_batch": 40000, + "_batch_size": 1, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.02, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": true, + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 2000, + "ensemble": "nvt", + "_idx": "00" + }, + { + "sys_idx": [ + 1 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 5000, + "ensemble": "nvt", + "_idx": "01" + } + + ], + "ratio_failed": 0.20, + "fp_style": "cp2k", + "shuffle_poscar": false, + "fp_task_max": 30, + "fp_task_min": 1, + "user_fp_params": { + "FORCE_EVAL":{ + "DFT":{ + "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", + "POTENTIAL_FILE_NAME": "GTH_POTENTIALS" + }, + "SUBSYS":{ + "KIND":{ + "_": ["C","H"], + "POTENTIAL": ["GTH-PBE-q4", "GTH-PBE-q1"], + "BASIS_SET": ["DZVP-MOLOPT-GTH","DZVP-MOLOPT-GTH"] + } + } + } + } +} diff --git a/examples/run/dp2.x-lammps-gaussian/machine.json b/examples/run/dp2.x-lammps-gaussian/machine.json new file mode 100644 index 000000000..d6bb88c38 --- /dev/null +++ b/examples/run/dp2.x-lammps-gaussian/machine.json @@ -0,0 +1,110 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.1.0", + "train" : + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "xxx", + "password": "xxx", + "program_id": 123, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 100, + "scass_type":"c4_m15_1 * NVIDIA T4", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "T4_4_15", + "group_size": 1 + } + }, + "model_devi": + { + "command": "lmp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "xxx", + "password": "xxx", + "program_id": 123, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"c4_m15_1 * NVIDIA T4", + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "T4_4_15", + "group_size": 50 + } + }, + "fp": + { + "command": "g09 < input > output ||:", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "xxx", + "password": "xxx", + "program_id": 123, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "scass_type":"c16_m32_cpu", + "platform": "ali", + "image_name":"LBG_Gaussian_09_v2", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "source_list": ["/root/g09.sh"], + "number_node": 1, + "cpu_per_node": 16, + "gpu_per_node": 0, + "queue_name": "CPU", + "group_size": 10 + } + } +} + diff --git a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json new file mode 100644 index 000000000..a7bfd05dc --- /dev/null +++ b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json @@ -0,0 +1,140 @@ +{ + "type_map": [ + "H", + "C", + "N" + ], + "mass_map": [ + 1, + 12, + 14 + ], + "init_data_prefix": "./data/deepmd/", + "init_data_sys": [ + "data.000","data.001","data.002","data.003","data.004","data.005" + ], + "init_batch_size": ["auto","auto","auto","auto","auto","auto"], + "sys_configs": [ + [ + "./data/md_sys/data.ch4n2" + ] + ], + "_comment": " that's all ", + "numb_models": 4, + "sys_format":"lammps/lmp", + "default_training_param": { + "model": { + "type_map": [ + "H", + "C", + "N" + ], + "descriptor": { + "type": "se_e2_a", + "sel": [ + 16, + 4, + 4 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 120, + 120, + 120 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 200 + }, + "loss": { + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "_set_prefix": "set", + "stop_batch": 20000, + "_batch_size": 1, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.02, + "model_devi_f_trust_hi": 1.95, + "model_devi_clean_traj": true, + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 2000, + "ensemble": "nvt", + "_idx": "00" + }, + { + "sys_idx": [ + 0 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 5000, + "ensemble": "nvt", + "_idx": "01" + } + + ], + "use_clusters": true, + "cluster_cutoff": 5.0, + "cluster_minify": true, + "use_relative": true, + "epsilon": 1.0, + "ratio_failed": 0.20, + "fp_style": "gaussian", + "shuffle_poscar": false, + "fp_task_max": 20, + "fp_task_min": 5, + "fp_params":{ + "keywords": "force B3LYP 6-31g(d,p) nosymm", + "nproc":2 , + "multiplicity": "auto" + } +} diff --git a/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json index 01af1221b..b732f34e9 100644 --- a/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json +++ b/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json @@ -88,8 +88,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 10000000000.0, - "model_devi_e_trust_hi": 10000000000.0, "model_devi_clean_traj": true, "model_devi_jobs": [ { diff --git a/examples/run/dprc/generator.json b/examples/run/dprc/generator.json new file mode 100644 index 000000000..c3e668378 --- /dev/null +++ b/examples/run/dprc/generator.json @@ -0,0 +1,370 @@ +{ + "type_map": [ + "C", + "H", + "O", + "N", + "P", + "HW", + "OW" + ], + "init_data_sys": [ + "/path/to/initial_data" + ], + "qm_region": [ + ":1" + ], + "qm_charge": [ + 0 + ], + "parm7": [ + "/path/to/MON.parm7" + ], + "mdin": [ + "/path/to/ml.mdin" + ], + "disang": [ + "/path/to/mon.disang" + ], + "sys_configs": [ + [ + "/path/to/init_-1.20.rst7", + "/path/to/init_-0.80.rst7", + "/path/to/init_-0.40.rst7", + "/path/to/init_0.00.rst7" + ] + ], + "r": [ + [ + -1.2, + -0.8, + -0.4, + 0.0 + ] + ], + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "C", + "H", + "O", + "N", + "P", + "HW", + "OW" + ], + "descriptor": { + "type": "hybrid", + "list": [ + { + "type": "se_a", + "sel": [ + 6, + 7, + 6, + 1, + 1, + 0, + 0 + ], + "rcut_smth": 1.0, + "rcut": 9.0, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "axis_neuron": 12, + "exclude_types": [ + [ + 5, + 5 + ], + [ + 5, + 6 + ], + [ + 6, + 6 + ], + [ + 0, + 5 + ], + [ + 0, + 6 + ], + [ + 1, + 5 + ], + [ + 1, + 6 + ], + [ + 2, + 5 + ], + [ + 2, + 6 + ], + [ + 3, + 5 + ], + [ + 3, + 6 + ], + [ + 4, + 5 + ], + [ + 4, + 6 + ] + ], + "set_davg_zero": true, + "type_one_side": true, + "precision": "float32" + }, + { + "type": "se_a", + "sel": [ + 6, + 7, + 6, + 1, + 1, + 88, + 44 + ], + "rcut_smth": 1.0, + "rcut": 6.0, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "axis_neuron": 12, + "exclude_types": [ + [ + 0, + 0 + ], + [ + 0, + 1 + ], + [ + 0, + 2 + ], + [ + 0, + 3 + ], + [ + 0, + 4 + ], + [ + 1, + 1 + ], + [ + 1, + 2 + ], + [ + 1, + 3 + ], + [ + 1, + 4 + ], + [ + 2, + 2 + ], + [ + 2, + 3 + ], + [ + 2, + 4 + ], + [ + 3, + 3 + ], + [ + 3, + 4 + ], + [ + 4, + 4 + ], + [ + 5, + 5 + ], + [ + 5, + 6 + ], + [ + 6, + 6 + ] + ], + "set_davg_zero": true, + "type_one_side": true, + "precision": "float32" + } + ] + }, + "fitting_net": { + "neuron": [ + 240, + 240, + 240 + ], + "resnet_dt": true, + "atom_ener": [ + null, + null, + null, + null, + null, + 0.0, + 0.0 + ], + "precision": "float32" + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 400, + "stop_lr": 5e-08 + }, + "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 + }, + "training": { + "numb_steps": 400000, + "disp_file": "lcurve.out", + "disp_freq": 100, + "save_freq": 1000, + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json" + } + }, + "dp_compress": true, + "model_devi_f_trust_lo": 0.08, + "model_devi_f_trust_hi": 0.25, + "training_reuse_iter": 2, + "nsteps": [ + 10000 + ], + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + }, + { + "sys_idx": [ + 0 + ], + "trj_freq": 40 + } + ], + "fp_task_max": 1000, + "fp_task_min": 10, + "fp_params": { + "low_level_mdin": "/path/to/low_level.mdin", + "high_level_mdin": "/path/to/high_level.mdin" + }, + "low_level": "MNDOD", + "high_level": "PBE0", + "cutoff": 6.0, + "sys_format": "amber/rst7", + "model_devi_engine": "amber", + "fp_style": "amber/diff", + "detailed_report_make_fp": true +} \ No newline at end of file diff --git a/examples/run/dprc/generator.yaml b/examples/run/dprc/generator.yaml index cab076ff4..b52635be6 100644 --- a/examples/run/dprc/generator.yaml +++ b/examples/run/dprc/generator.yaml @@ -205,11 +205,6 @@ cutoff: 6. # do not change the value below sys_format: amber/rst7 -init_multi_systems: true -model_devi_clean_traj: false model_devi_engine: amber -model_devi_skip: 0 -shuffle_poscar: false fp_style: amber/diff detailed_report_make_fp: true -use_clusters: true diff --git a/examples/simplify-MAPbI3-scan-lebesgue/README.md b/examples/simplify-MAPbI3-scan-lebesgue/README.md new file mode 100644 index 000000000..c1bb39025 --- /dev/null +++ b/examples/simplify-MAPbI3-scan-lebesgue/README.md @@ -0,0 +1,7 @@ +This is an example for `dpgen simplify`. `data` contains a simplistic data set based on MAPbI3-scan case. Since it has been greatly reduced, do not take it seriously. It is just a demo. +`simplify_example` is the work path, which contains `INCAR` and templates for `simplify.json` and `machine.json`. You can use the command `nohup dpgen simplify simplify.json machine.json 1>log 2>err &` here to test if `dpgen simplify` can run normally. + +Kindly reminder: +1. `machine.json` is supported by `dpdispatcher 0.4.15`, please check https://docs.deepmodeling.com/projects/dpdispatcher/en/latest/ to update the parameters according to your `dpdispatcher` version. +2. `POTCAR` should be prepared by the user. +3. Please check the path and files name and make sure they are correct. \ No newline at end of file diff --git a/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/box.npy b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/box.npy new file mode 100644 index 000000000..49ffb5011 Binary files /dev/null and b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/box.npy differ diff --git a/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/coord.npy b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/coord.npy new file mode 100644 index 000000000..a7f72b96f Binary files /dev/null and b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/coord.npy differ diff --git a/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/energy.npy b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/energy.npy new file mode 100644 index 000000000..54a258af8 Binary files /dev/null and b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/energy.npy differ diff --git a/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/force.npy b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/force.npy new file mode 100644 index 000000000..234b9597b Binary files /dev/null and b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/force.npy differ diff --git a/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/virial.npy b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/virial.npy new file mode 100644 index 000000000..b5984939c Binary files /dev/null and b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/set.000/virial.npy differ diff --git a/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type.raw b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type.raw new file mode 100644 index 000000000..4725c1539 --- /dev/null +++ b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type.raw @@ -0,0 +1,48 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +2 +2 +2 +2 +3 +3 +3 +3 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 diff --git a/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type_map.raw b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type_map.raw new file mode 100644 index 000000000..98e46fed2 --- /dev/null +++ b/examples/simplify-MAPbI3-scan-lebesgue/data/sys.000/type_map.raw @@ -0,0 +1,5 @@ +I +Pb +C +N +H diff --git a/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/INCAR b/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/INCAR new file mode 100644 index 000000000..4c151f1a7 --- /dev/null +++ b/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/INCAR @@ -0,0 +1,38 @@ +#Parameters +SYSTEM = dpgen_rlx +PREC = A +ISTART = 0 +ICHARG = 2 +IWAVPR = 11 +#Electronic Relaxation +ENCUT = 500 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = .False. +ALGO = Normal +# GGA = PE +METAGGA = SCAN +#Ionic Relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = -0.005 +ISYM = 0 +NSW = 0 +ISMEAR = 0 +SIGMA = 0.1 +#vdW correction +# IVDW = 12 #D3-BJ +# Write flags +LWAVE = .False. +LCHARG = .False. + +KSPACING = 0.16 +KGAMMA = .TRUE. +#KPAR = 1 +NPAR = 2 + +PSTRESS = 0.0 +# NCORE = 4 diff --git a/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/machine.json b/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/machine.json new file mode 100644 index 000000000..80e6f49a9 --- /dev/null +++ b/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/machine.json @@ -0,0 +1,114 @@ +{ + "api_version": "1.0", + "_comment": "dependent on dpdispatcher 0.4.15", + "train" : + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "00*/lcurve.out", + "grouped": true, + "job_name": "simplify_MAPbI3-scan_train_job", + "disk_size": 100, + "scass_type":"c8_m32_1 * NVIDIA V100", + "platform": "ali", + "checkpoint_files": ["00*/model.ckpt*", "00*/checkpoint"], + "checkpoint_time": 15, + "image_name":"LBG_DeePMD-kit_2.1.1_v1.1", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "number_node": 15, + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "V100_8_32", + "group_size": 1 + } + }, + "model_devi": + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "cubic-*/*/md.log", + "grouped": true, + "job_name": "MAPbI3-scan_md_job", + "disk_size": 100, + "scass_type":"c8_m32_1 * NVIDIA V100", + "platform": "ali", + "checkpoint_files": "sync_files", + "checkpoint_time": 15, + "image_name":"LBG_DeePMD-kit_2.1.1_v1.1", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "number_node": 15, + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "V100_8_32", + "group_size": 10 + } + }, + "fp": + { + "command": "ulimit -m unlimited; ulimit -s unlimited; mpirun -n 32 vasp_std", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": 0, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "**/fp.log", + "grouped": true, + "job_name": "simplify_MAPbI3-scan_fp_job", + "disk_size": 100, + "scass_type":"c32_m64_cpu", + "platform": "ali", + "checkpoint_files": "sync_files", + "checkpoint_time": 15, + "image_name":"LBG_vasp-5-4-4_v1", + "on_demand":0 + } + } + }, + "resources": { + "batch_type": "Lebesgue", + "number_node": 15, + "cpu_per_node": 32, + "gpu_per_node": 0, + "queue_name": "CPU", + "group_size": 10, + "source_list": ["/opt/intel/oneapi/setvars.sh"] + } + } + } + diff --git a/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/simplify.json b/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/simplify.json new file mode 100644 index 000000000..b26434657 --- /dev/null +++ b/examples/simplify-MAPbI3-scan-lebesgue/simplify_example/simplify.json @@ -0,0 +1,94 @@ +{ + "type_map": ["I","Pb","C","N","H"], + "mass_map": [126.90447, 207.2, 12.0108, 14.0067, 1.00795], + + "pick_data": "../data", + "init_data_prefix": "", + "init_data_sys": [], + "sys_configs": [null], + "sys_batch_size": [1], + + "_comment": " 00.train ", + "numb_models": 4, + "model_devi_activation_func":[["tanh","tanh"],["tanh","gelu"],["gelu","gelu"],["gelu","tanh"]], + + "default_training_param": { + "model": { + "type_map": ["I","Pb","C","N","H"], + "descriptor": { + "type": "se_e2_a", + "sel": + [ + 20, + 8, + 8, + 8, + 48 + ], + "rcut_smth": 2.00, + "rcut": 6.00, + "neuron": [25, 50, 100], + "resnet_dt": false, + "type_one_side": true, + "trainable": true, + "axis_neuron": 12, + "seed": 0 + }, + "fitting_net": { + "neuron": [240, 240, 240], + "resnet_dt": true, + "trainable": [true, true, true, true], + "seed": 0 + } + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 2, + "start_pref_v": 0.01, + "limit_pref_v": 1 + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 25, + "decay_rate": 0.95 + }, + "training": { + "set_prefix": "set", + "stop_batch": 5000, + "batch_size": "auto", + "seed": 1, + "_comment": "frequencies counted in batch", + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 10000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json" + } + }, + + "_comment": "02.fp", + "fp_style": "vasp", + "fp_skip_bad_box": "length_ratio:5;height_ratio:5", + "fp_accurate_threshold": 0.10, + "fp_accurate_soft_threshold": 0.00, + "fp_task_max": 20, + "fp_task_min": 5, + "ratio_failed": 0.30, + "fp_pp_path": "../vasp_inputs/", + "fp_pp_files": ["POTCAR_I","POTCAR_Pb_d","POTCAR_C","POTCAR_N","POTCAR_H"], + "fp_incar": "INCAR", + + "labeled": false, + "init_pick_number":5, + "iter_pick_number":5, + "model_devi_f_trust_lo":0.30, + "model_devi_f_trust_hi":100.00, + "cvasp": false +} diff --git a/examples/simplify/qm7.json b/examples/simplify/qm7.json index 131a903a6..38ba048c2 100644 --- a/examples/simplify/qm7.json +++ b/examples/simplify/qm7.json @@ -82,7 +82,6 @@ "numb_test": 1, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, diff --git a/examples/test/deepmd_param.json b/examples/test/deepmd_param.json index 98e79afdb..68e8eab30 100644 --- a/examples/test/deepmd_param.json +++ b/examples/test/deepmd_param.json @@ -51,7 +51,6 @@ "_comment": "pert xz to work around vasp bug...", "pert_xz": 0.01, "max_miller": 2, - "static-opt": false, "relax_box": false, "_comment": "06.phonon", "supercell_matrix": [ diff --git a/examples/test/meam_param.json b/examples/test/meam_param.json index f89b432e2..1a5c50a7e 100644 --- a/examples/test/meam_param.json +++ b/examples/test/meam_param.json @@ -64,7 +64,6 @@ "_comment": "pert xz to work around vasp bug...", "pert_xz": 0.01, "max_miller": 2, - "static-opt": false, "relax_box": false, "_comment": "06.phonon", "supercell_matrix": [ diff --git a/examples/test/vasp_param.json b/examples/test/vasp_param.json index 4fab168ab..be9d07648 100644 --- a/examples/test/vasp_param.json +++ b/examples/test/vasp_param.json @@ -43,7 +43,6 @@ "_comment": "pert xz to work around vasp bug...", "pert_xz": 0.01, "max_miller": 2, - "static-opt": false, "relax_box": false, "_comment": "06.phonon", "supercell_matrix": [ diff --git a/examples/test/vasp_param_from_incar.json b/examples/test/vasp_param_from_incar.json index d89230d65..c5cf91ba4 100644 --- a/examples/test/vasp_param_from_incar.json +++ b/examples/test/vasp_param_from_incar.json @@ -37,7 +37,6 @@ "_comment": "pert xz to work around vasp bug...", "pert_xz": 0.01, "max_miller": 2, - "static-opt": false, "relax_box": false, "_comment": "06.phonon", "supercell_matrix": [ diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 000000000..babeac8c2 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,53 @@ +[build-system] +requires = ["setuptools>=61", "setuptools_scm[toml]>=6.2"] +build-backend = "setuptools.build_meta" + +[project] +name = "dpgen" +dynamic = ["version"] +description = "DP-GEN: The deep potential generator" +authors = [ + {name = "DeepModeling"}, + {name = "Han Wang", email = "wang_han@iapcm.ac.cn"}, +] +license = {file = "LICENSE"} +classifiers = [ + "Programming Language :: Python :: 3.8", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", +] +dependencies = [ + 'numpy>=1.14.3', + 'dpdata>=0.2.6,!=0.2.11', + 'pymatgen>=2022.7.19', + 'ase', + 'monty>2.0.0', + 'paramiko', + 'custodian', + 'GromacsWrapper>=0.8.0', + 'dpdispatcher>=0.3.11', + 'netCDF4', + 'dargs>=0.2.9', + 'h5py', + 'pymatgen-analysis-defects', + 'openbabel-wheel', +] +requires-python = ">=3.8" +readme = "README.md" +keywords = ["deep potential generator", "active learning", "deepmd-kit"] + +[project.urls] +Homepage = "https://github.com/deepmodeling/dpgen" +documentation = "https://docs.deepmodeling.com/projects/dpgen" +repository = "https://github.com/deepmodeling/dpgen" + +[project.entry-points.console_scripts] +dpgen = "dpgen.main:main" + +[tool.setuptools.packages.find] +include = ["dpgen*"] + +[tool.setuptools_scm] +write_to = "dpgen/_version.py" diff --git a/requirements.txt b/requirements.txt deleted file mode 100644 index 2e4600c67..000000000 --- a/requirements.txt +++ /dev/null @@ -1,6 +0,0 @@ -pymatgen==2019.6.5 -monty==2.0.4 -ase==3.17.0 -paramiko==2.6.0 -custodian==2019.2.10 -dpdata==0.2.6 diff --git a/setup.py b/setup.py deleted file mode 100755 index ee5617bba..000000000 --- a/setup.py +++ /dev/null @@ -1,60 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -from os import path -from dpgen import NAME,SHORT_CMD -import setuptools, datetime - -readme_file = path.join(path.dirname(path.abspath(__file__)), 'README.md') -try: - from m2r import parse_from_file - readme = parse_from_file(readme_file) -except ImportError: - with open(readme_file) as f: - readme = f.read() - -today = datetime.date.today().strftime("%b-%d-%Y") -with open(path.join('dpgen', '_date.py'), 'w') as fp : - fp.write('date = \'%s\'' % today) - -install_requires=['numpy>=1.14.3', 'dpdata>=0.2.6', 'pymatgen>=2019.1.13', 'ase', 'monty>2.0.0', 'paramiko', 'custodian','GromacsWrapper>=0.8.0', 'dpdispatcher>=0.3.11', 'netCDF4'] - -setuptools.setup( - name=NAME, - use_scm_version={'write_to': 'dpgen/_version.py'}, - setup_requires=['setuptools_scm'], - author="Han Wang", - author_email="wang_han@iapcm.ac.cn", - description="DPGen: The deep potential generator", - long_description=readme, - long_description_content_type="text/markdown", - url="https://github.com/deepmodeling/dpgen", - python_requires="~=3.6", - packages=['dpgen', - 'dpgen/generator', - 'dpgen/generator/lib', - 'dpgen/auto_test', - 'dpgen/auto_test/lib', - 'dpgen/data', - 'dpgen/data/tools', - 'dpgen/remote', - 'dpgen/dispatcher', - 'dpgen/database', - 'dpgen/tools', - 'dpgen/simplify', - 'dpgen/collect', - ], - # data_files = [('dpgen/tools/', ['dpgen/tools/update_time.sh', ])], - # package_data={'example':['*.json']}, - classifiers=[ - "Programming Language :: Python :: 3.6", - "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", - ], - keywords='deep potential generator active learning deepmd-kit', - install_requires=install_requires, - entry_points={ - 'console_scripts': [ - SHORT_CMD+'= dpgen.main:main'] - } -) - diff --git a/tests/auto_test/abacus_input/Al_ONCV_PBE-1.0.upf b/tests/auto_test/abacus_input/Al_ONCV_PBE-1.0.upf new file mode 100644 index 000000000..51a1e8dba --- /dev/null +++ b/tests/auto_test/abacus_input/Al_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 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1.147407005317e-03 8.852535528600e-04 + 6.544321470349e-04 4.588642296619e-04 3.006765031383e-04 1.799705705548e-04 + 9.472133372655e-05 4.082158294282e-05 1.227773636824e-05 1.547916295765e-06 + 0.000000000000e+00 \ No newline at end of file diff --git a/tests/auto_test/abacus_input/H_ONCV_PBE-1.0.upf b/tests/auto_test/abacus_input/H_ONCV_PBE-1.0.upf new file mode 100644 index 000000000..f8b1ebb63 --- /dev/null +++ b/tests/auto_test/abacus_input/H_ONCV_PBE-1.0.upf @@ -0,0 +1,897 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 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--- /dev/null +++ b/tests/auto_test/abacus_input/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation relax +ntype 1 +symmetry 1 +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 60 +scf_thr 1e-7 +scf_nmax 100 +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 +ks_solver cg + +cal_stress 1 +kspacing 0.2 diff --git a/tests/auto_test/confs/fcc-Al/STRU b/tests/auto_test/confs/fcc-Al/STRU new file mode 100644 index 000000000..6fa1f71dc --- /dev/null +++ b/tests/auto_test/confs/fcc-Al/STRU @@ -0,0 +1,20 @@ +ATOMIC_SPECIES +Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +4.05 0.0 0.0 +0.0 4.05 0.0 +0.0 0.0 4.05 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) +Al +0.0 +4 +0.000000000000 0.000000000000 0.000000000000 1 1 1 +0.000000000000 2.025000000000 2.025000000000 1 1 1 +2.025000000000 0.000000000000 2.025000000000 1 1 1 +2.025000000000 2.025000000000 0.000000000000 1 1 1 diff --git a/tests/auto_test/confs/hp-Mo/POSCAR b/tests/auto_test/confs/hp-Mo/POSCAR new file mode 100644 index 000000000..97240a378 --- /dev/null +++ b/tests/auto_test/confs/hp-Mo/POSCAR @@ -0,0 +1,13 @@ +Mo2 + 1.0000000000000000 + 3.1623672675177916 -0.0000000000000000 -0.0000000000000000 + -0.0000000000000000 3.1623672675177916 -0.0000000000000000 + 0.0000000000000000 0.0000000000000000 3.1623672675177916 + Mo + 2 +Direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/auto_test/equi/abacus/INPUT b/tests/auto_test/equi/abacus/INPUT new file mode 100644 index 000000000..ba426a193 --- /dev/null +++ b/tests/auto_test/equi/abacus/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +#Parameters (5.Mixing) +suffix ABACUS +calculation cell-relax +ntype 1 +symmetry 1 +pseudo_type upf201 +ecutwfc 60 +scf_thr 1e-7 +scf_nmax 100 +basis_type pw +smearing_method gauss +smearing_sigma 0.002 +mixing_type pulay +mixing_beta 0.3 +ks_solver cg +cal_stress 1 +kspacing 0.2 +relax_nmax 100 +force_thr_ev 0.01 +stress_thr 0.1 diff --git a/tests/auto_test/equi/abacus/STRU b/tests/auto_test/equi/abacus/STRU new file mode 100644 index 000000000..6fa1f71dc --- /dev/null +++ b/tests/auto_test/equi/abacus/STRU @@ -0,0 +1,20 @@ +ATOMIC_SPECIES +Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +4.05 0.0 0.0 +0.0 4.05 0.0 +0.0 0.0 4.05 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) +Al +0.0 +4 +0.000000000000 0.000000000000 0.000000000000 1 1 1 +0.000000000000 2.025000000000 2.025000000000 1 1 1 +2.025000000000 0.000000000000 2.025000000000 1 1 1 +2.025000000000 2.025000000000 0.000000000000 1 1 1 diff --git a/tests/auto_test/equi/abacus/STRU_ION_D b/tests/auto_test/equi/abacus/STRU_ION_D new file mode 100644 index 000000000..b1e198899 --- /dev/null +++ b/tests/auto_test/equi/abacus/STRU_ION_D @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1.88972612546 + +LATTICE_VECTORS +4.01993427025 7.2584598854e-31 7.13301566977e-30 #latvec1 +7.2584598854e-31 4.01993427025 1.22599728095e-29 #latvec2 +7.13301566977e-30 1.22599728095e-29 4.01993427025 #latvec3 + +ATOMIC_POSITIONS +Direct + +Al #label +0 #magnetism +4 #number of atoms +0 0 0 m 1 1 1 +0 0.5 0.5 m 1 1 1 +0.5 0 0.5 m 1 1 1 +0.5 0.5 0 m 1 1 1 diff --git a/tests/auto_test/equi/abacus/cell-relax.json b/tests/auto_test/equi/abacus/cell-relax.json new file mode 100644 index 000000000..03d7fcb71 --- /dev/null +++ b/tests/auto_test/equi/abacus/cell-relax.json @@ -0,0 +1,4779 @@ +{ + "@module": "dpdata.system", + "@class": "LabeledSystem", + "data": { + "atom_numbs": [ + 4 + ], + "atom_names": [ + 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-0.032527, + 0.0 + ], + [ + 0.0, + 0.0, + -0.032527 + ] + ] + ] + } + } +} \ No newline at end of file diff --git a/tests/auto_test/equi/abacus/running_cell-relax.log b/tests/auto_test/equi/abacus/running_cell-relax.log new file mode 100644 index 000000000..a7300e743 --- /dev/null +++ b/tests/auto_test/equi/abacus/running_cell-relax.log @@ -0,0 +1,27200 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, in development + Processor Number is 8 + Start Time is Mon Jul 18 03:22:08 2022 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + pseudo_type = upf201 + DRANK = 1 + DSIZE = 8 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + atom label for species 1 = Al + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Al + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 4 + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + + TOTAL ATOM NUMBER = 4 + + CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 0 0 0 0 0 0 0 + tauc_Al2 0 2.025 2.025 0 0 0 0 + tauc_Al3 2.025 0 2.025 0 0 0 0 + tauc_Al4 2.025 2.025 0 0 0 0 0 + + + Volume (Bohr^3) = 448.29270461 + Volume (A^3) = 66.4300456608 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.05 +0 +0 + +0 +4.05 +0 + +0 +0 +4.05 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.246913580247 -0 +0 + -0 +0.246913580247 -0 + +0 -0 +0.246913580247 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is ./pp_orb/Al_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 11 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + NLOCAL = 36 + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning: number valence electrons > 3 for Al: [Ne] 3s2 3p1 + Please make sure the pseudopential file is what you need +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 240 + [fft grid for charge/potential] = 40, 40, 40 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 40, 40, 40 + nbxx = 8000 + nrxx = 8000 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 28257 + number of sticks = 1117 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 139 3533 + 2 139 3533 + 3 140 3532 + 4 140 3532 + 5 140 3532 + 6 140 3532 + 7 140 3532 + 8 139 3531 + --------------- sum ------------------- + 8 1117 28257 + number of |g| = 290 + max |g| = 21.7040085353 + min |g| = 0.0609663161103 + + SETUP THE ELECTRONS NUMBER + electron number of element Al = 11 + total electron number of element Al = 44 + occupied bands = 22 + NBANDS = 32 + DONE : SETUP UNITCELL Time : 0.292590517 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.05 +0 +0 + +0 +4.05 +0 + +0 +0 +4.05 + right hand lattice = 1 + NORM_A = 4.05 + NORM_B = 4.05 + NORM_C = 4.05 + ALPHA (DEGREE) = 90 + BETA (DEGREE) = 90 + GAMMA (DEGREE) = 90 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.6535407213 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 0.327802711 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 125 + nkstot_ibz = 10 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 0.008 0 + 2 0.8 0 0 0.048 1 + 3 0.6 0 0 0.048 2 + 4 0.8 0.8 0 0.096 6 + 5 0.8 0.6 0 0.192 7 + 6 0.6 0.6 0 0.096 12 + 7 0.8 0.8 0.8 0.064 31 + 8 0.8 0.8 0.6 0.192 32 + 9 0.6 0.6 0.8 0.192 37 + 10 0.6 0.6 0.6 0.064 62 + nkstot now = 10 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.008 + 2 0.8 0 0 0.048 + 3 0.6 0 0 0.048 + 4 0.8 0.8 0 0.096 + 5 0.8 0.6 0 0.192 + 6 0.6 0.6 0 0.096 + 7 0.8 0.8 0.8 0.064 + 8 0.8 0.8 0.6 0.192 + 9 0.6 0.6 0.8 0.192 + 10 0.6 0.6 0.6 0.064 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 0.016 + 2 0.197530864198 0 0 0.096 + 3 0.148148148148 0 0 0.096 + 4 0.197530864198 0.197530864198 0 0.192 + 5 0.197530864198 0.148148148148 0 0.384 + 6 0.148148148148 0.148148148148 0 0.192 + 7 0.197530864198 0.197530864198 0.197530864198 0.128 + 8 0.197530864198 0.197530864198 0.148148148148 0.384 + 9 0.148148148148 0.148148148148 0.197530864198 0.384 + 10 0.148148148148 0.148148148148 0.148148148148 0.128 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 0.016 + 2 0.8 0 0 0.096 + 3 0.6 0 0 0.096 + 4 0.8 0.8 0 0.192 + 5 0.8 0.6 0 0.384 + 6 0.6 0.6 0 0.192 + 7 0.8 0.8 0.8 0.128 + 8 0.8 0.8 0.6 0.384 + 9 0.6 0.6 0.8 0.384 + 10 0.6 0.6 0.6 0.128 + DONE : INIT K-POINTS Time : 0.328541915 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 60 + [fft grid for wave functions] = 40, 40, 40 + number of plane waves = 5377 + number of sticks = 373 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 47 673 + 2 46 672 + 3 46 672 + 4 46 672 + 5 46 672 + 6 46 672 + 7 48 672 + 8 48 672 + --------------- sum ------------------- + 8 373 5377 + DONE : INIT PLANEWAVE Time : 0.459324579 (SEC) + + DONE : INIT CHARGE Time : 0.460322671 (SEC) + + npwx = 449 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + Al non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 32 + DONE : LOCAL POTENTIAL Time : 0.465384451 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.488719832 (SEC) + + init_chg = atomic + DONE : INIT POTENTIAL Time : 0.541586 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + DONE : INIT BASIS Time : 0.541676 (SEC) + + + ------------------------------------------- + RELAX CELL : 1 + RELAX IONS : 1 (in total: 1) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.44 > DRHO=0.0679572 + Origin diag_ethr = 0.01 + New diag_ethr = 0.000154448 + + Density error is 0.0683985733138 + Error Threshold = 0.00015444808618 + + Energy Rydberg eV + E_KohnSham -553.65424756 -7532.85248872 + E_Harris -553.678362532 -7533.18058974 + E_Fermi +0.818977700612 +11.1427632633 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + + Density error is 0.02870153646 + Error Threshold = 0.000155451302986 + + Energy Rydberg eV + E_KohnSham -553.637657948 -7532.62677546 + E_Harris -553.656390014 -7532.88163831 + E_Fermi +0.814451912331 +11.0811867547 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + + Density error is 0.000531775901216 + Error Threshold = 6.52307646819e-05 + + Energy Rydberg eV + E_KohnSham -553.643427489 -7532.70527411 + E_Harris -553.643120448 -7532.7010966 + E_Fermi +0.807501899262 +10.9866269758 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + + Density error is 0.000921227402409 + Error Threshold = 1.20858159367e-06 + + Energy Rydberg eV + E_KohnSham -553.643375527 -7532.70456712 + E_Harris -553.643905675 -7532.71178015 + E_Fermi +0.808549846622 +11.0008850311 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + + Density error is 9.21067878399e-05 + Error Threshold = 1.20858159367e-06 + + Energy Rydberg eV + E_KohnSham -553.643356263 -7532.70430503 + E_Harris -553.643427634 -7532.70527608 + E_Fermi +0.807612652709 +10.9881338537 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + + Density error is 2.83720147185e-05 + Error Threshold = 2.09333608727e-07 + + Energy Rydberg eV + E_KohnSham -553.643400551 -7532.70490759 + E_Harris -553.643407801 -7532.70500623 + E_Fermi +0.807337900593 +10.9843956594 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + + Density error is 1.63954491053e-05 + Error Threshold = 6.4481851633e-08 + + Energy Rydberg eV + E_KohnSham -553.643395792 -7532.70484284 + E_Harris -553.643400987 -7532.70491352 + E_Fermi +0.807355464691 +10.9846346312 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + + Density error is 6.84974201516e-06 + Error Threshold = 3.72623843303e-08 + + Energy Rydberg eV + E_KohnSham -553.643393705 -7532.70481445 + E_Harris -553.643396229 -7532.70484879 + E_Fermi +0.807360166361 +10.9846986007 + + PW ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + + Density error is 2.07664449579e-06 + Error Threshold = 1.5567595489e-08 + + Energy Rydberg eV + E_KohnSham -553.643392884 -7532.70480327 + E_Harris -553.643394087 -7532.70481965 + E_Fermi +0.807354799406 +10.9846255796 + + PW ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + + Density error is 5.29106854224e-08 + Error Threshold = 4.71964658134e-09 + + Energy Rydberg eV + E_KohnSham -553.64339336 -7532.70480976 + E_Harris -553.643393388 -7532.70481013 + E_band -144.145826805 -1961.20458748 + E_one_elec -339.478432905 -4618.84103562 + E_Hartree +138.381353028 +1882.77489814 + E_xc -62.5998482205 -851.714629734 + E_Ewald -289.946417172 -3944.92338823 + E_demet -4.80908202087e-05 -0.000654309176332 + E_descf +0 +0 + E_efield +0 +0 + E_exx +0 +0 + E_Fermi +0.807363765776 +10.9847475733 + + charge density convergence is achieved + final etot is -7532.70480976 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0 0 0 (449 pws) + 1 -92.6013 0.0160000 + 2 -92.5968 0.0160000 + 3 -92.5968 0.0160000 + 4 -92.5965 0.0160000 + 5 -54.0932 0.0160000 + 6 -54.0932 0.0160000 + 7 -54.0932 0.0160000 + 8 -54.0811 0.0160000 + 9 -54.0811 0.0160000 + 10 -54.0811 0.0160000 + 11 -54.0809 0.0160000 + 12 -54.0809 0.0160000 + 13 -54.0809 0.0160000 + 14 -54.0725 0.0160000 + 15 -54.0725 0.0160000 + 16 -54.0725 0.0160000 + 17 -0.226575 0.0160000 + 18 7.95348 0.0160000 + 19 7.95348 0.0160000 + 20 7.95348 0.0160000 + 21 9.28061 0.0160000 + 22 9.28061 0.0160000 + 23 9.28064 0.0160000 + 24 16.1916 0.00000 + 25 16.1916 0.00000 + 26 16.1916 0.00000 + 27 16.4272 0.00000 + 28 16.4272 0.00000 + 29 16.4272 0.00000 + 30 16.4273 0.00000 + 31 16.4273 0.00000 + 32 16.4273 0.00000 + + 2/10 kpoint (Cartesian) = 0.197531 0.00000 0.00000 (439 pws) + 1 -92.6005 0.0960000 + 2 -92.5968 0.0960000 + 3 -92.5959 0.0960000 + 4 -92.5957 0.0960000 + 5 -54.0920 0.0960000 + 6 -54.0920 0.0960000 + 7 -54.0912 0.0960000 + 8 -54.0821 0.0960000 + 9 -54.0821 0.0960000 + 10 -54.0811 0.0960000 + 11 -54.0809 0.0960000 + 12 -54.0802 0.0960000 + 13 -54.0802 0.0960000 + 14 -54.0745 0.0960000 + 15 -54.0733 0.0960000 + 16 -54.0733 0.0960000 + 17 0.134448 0.0960000 + 18 5.42624 0.0960000 + 19 8.28540 0.0960000 + 20 8.28540 0.0960000 + 21 9.62778 0.0960000 + 22 9.62780 0.0960000 + 23 12.4378 0.00000 + 24 13.2891 0.00000 + 25 13.2891 0.00000 + 26 14.7090 0.00000 + 27 14.7090 0.00000 + 28 16.5483 0.00000 + 29 16.7376 0.00000 + 30 16.7376 0.00000 + 31 20.0024 0.00000 + 32 20.0024 0.00000 + + 3/10 kpoint (Cartesian) = 0.148148 0.00000 0.00000 (438 pws) + 1 -92.5992 0.0960000 + 2 -92.5963 0.0960000 + 3 -92.5962 0.0960000 + 4 -92.5960 0.0960000 + 5 -54.0890 0.0960000 + 6 -54.0890 0.0960000 + 7 -54.0861 0.0960000 + 8 -54.0852 0.0960000 + 9 -54.0852 0.0960000 + 10 -54.0811 0.0960000 + 11 -54.0810 0.0960000 + 12 -54.0797 0.0960000 + 13 -54.0780 0.0960000 + 14 -54.0780 0.0960000 + 15 -54.0754 0.0960000 + 16 -54.0754 0.0960000 + 17 1.21176 0.0960000 + 18 2.98795 0.0960000 + 19 9.28259 0.0960000 + 20 9.28259 0.0960000 + 21 10.6167 0.0960000 + 22 10.6167 0.0960000 + 23 10.9490 0.0929676 + 24 10.9490 0.0929676 + 25 12.5422 0.00000 + 26 12.5422 0.00000 + 27 16.7595 0.00000 + 28 17.6139 0.00000 + 29 17.6695 0.00000 + 30 17.6695 0.00000 + 31 19.2227 0.00000 + 32 19.2227 0.00000 + + 4/10 kpoint (Cartesian) = 0.197531 0.197531 0.00000 (440 pws) + 1 -92.6013 0.192000 + 2 -92.5967 0.192000 + 3 -92.5966 0.192000 + 4 -92.5951 0.192000 + 5 -54.0909 0.192000 + 6 -54.0907 0.192000 + 7 -54.0907 0.192000 + 8 -54.0841 0.192000 + 9 -54.0814 0.192000 + 10 -54.0812 0.192000 + 11 -54.0800 0.192000 + 12 -54.0799 0.192000 + 13 -54.0798 0.192000 + 14 -54.0772 0.192000 + 15 -54.0742 0.192000 + 16 -54.0730 0.192000 + 17 0.494477 0.192000 + 18 5.77252 0.192000 + 19 5.77252 0.192000 + 20 8.61754 0.192000 + 21 9.93480 0.192000 + 22 10.9534 0.182061 + 23 12.7555 0.00000 + 24 12.7555 0.00000 + 25 13.6237 0.00000 + 26 13.6238 0.00000 + 27 15.0496 0.00000 + 28 15.0496 0.00000 + 29 17.0522 0.00000 + 30 18.6164 0.00000 + 31 18.6597 0.00000 + 32 19.6761 0.00000 + + 5/10 kpoint (Cartesian) = 0.197531 0.148148 0.00000 (440 pws) + 1 -92.5987 0.384000 + 2 -92.5973 0.384000 + 3 -92.5966 0.384000 + 4 -92.5964 0.384000 + 5 -54.0891 0.384000 + 6 -54.0879 0.384000 + 7 -54.0870 0.384000 + 8 -54.0868 0.384000 + 9 -54.0843 0.384000 + 10 -54.0820 0.384000 + 11 -54.0795 0.384000 + 12 -54.0793 0.384000 + 13 -54.0791 0.384000 + 14 -54.0774 0.384000 + 15 -54.0764 0.384000 + 16 -54.0746 0.384000 + 17 1.56898 0.384000 + 18 3.34066 0.384000 + 19 6.80637 0.384000 + 20 8.50648 0.384000 + 21 9.61537 0.384000 + 22 11.0673 3.41321e-06 + 23 11.2827 0.00000 + 24 12.6821 0.00000 + 25 13.9147 0.00000 + 26 14.6270 0.00000 + 27 15.4746 0.00000 + 28 15.9292 0.00000 + 29 16.2955 0.00000 + 30 17.1543 0.00000 + 31 17.5621 0.00000 + 32 21.3151 0.00000 + + 6/10 kpoint (Cartesian) = 0.148148 0.148148 0.00000 (435 pws) + 1 -92.5973 0.192000 + 2 -92.5972 0.192000 + 3 -92.5970 0.192000 + 4 -92.5963 0.192000 + 5 -54.0884 0.192000 + 6 -54.0883 0.192000 + 7 -54.0882 0.192000 + 8 -54.0857 0.192000 + 9 -54.0852 0.192000 + 10 -54.0819 0.192000 + 11 -54.0817 0.192000 + 12 -54.0788 0.192000 + 13 -54.0773 0.192000 + 14 -54.0767 0.192000 + 15 -54.0766 0.192000 + 16 -54.0747 0.192000 + 17 2.63524 0.192000 + 18 4.39377 0.192000 + 19 4.39377 0.192000 + 20 6.13074 0.192000 + 21 10.6151 0.192000 + 22 12.0959 0.00000 + 23 12.2846 0.00000 + 24 12.2846 0.00000 + 25 13.7664 0.00000 + 26 13.7664 0.00000 + 27 13.9559 0.00000 + 28 15.4139 0.00000 + 29 18.0757 0.00000 + 30 18.0757 0.00000 + 31 18.9308 0.00000 + 32 20.8149 0.00000 + + 7/10 kpoint (Cartesian) = 0.197531 0.197531 0.197531 (439 pws) + 1 -92.5996 0.128000 + 2 -92.5963 0.128000 + 3 -92.5963 0.128000 + 4 -92.5961 0.128000 + 5 -54.0906 0.128000 + 6 -54.0905 0.128000 + 7 -54.0905 0.128000 + 8 -54.0823 0.128000 + 9 -54.0823 0.128000 + 10 -54.0820 0.128000 + 11 -54.0800 0.128000 + 12 -54.0793 0.128000 + 13 -54.0792 0.128000 + 14 -54.0792 0.128000 + 15 -54.0737 0.128000 + 16 -54.0737 0.128000 + 17 0.853575 0.128000 + 18 6.11790 0.128000 + 19 6.11790 0.128000 + 20 6.11791 0.128000 + 21 11.2087 0.00000 + 22 11.2087 0.00000 + 23 11.2087 0.00000 + 24 13.1436 0.00000 + 25 13.1436 0.00000 + 26 13.1436 0.00000 + 27 16.2080 0.00000 + 28 17.3634 0.00000 + 29 17.3634 0.00000 + 30 17.3634 0.00000 + 31 19.0006 0.00000 + 32 19.0006 0.00000 + + 8/10 kpoint (Cartesian) = 0.197531 0.197531 0.148148 (439 pws) + 1 -92.5981 0.384000 + 2 -92.5978 0.384000 + 3 -92.5958 0.384000 + 4 -92.5956 0.384000 + 5 -54.0904 0.384000 + 6 -54.0903 0.384000 + 7 -54.0886 0.384000 + 8 -54.0846 0.384000 + 9 -54.0832 0.384000 + 10 -54.0830 0.384000 + 11 -54.0786 0.384000 + 12 -54.0785 0.384000 + 13 -54.0783 0.384000 + 14 -54.0775 0.384000 + 15 -54.0754 0.384000 + 16 -54.0750 0.384000 + 17 1.92529 0.384000 + 18 3.69256 0.384000 + 19 7.14599 0.384000 + 20 7.14599 0.384000 + 21 8.87397 0.384000 + 22 8.87399 0.384000 + 23 12.2312 0.00000 + 24 13.9058 0.00000 + 25 14.1168 0.00000 + 26 14.1168 0.00000 + 27 15.8173 0.00000 + 28 15.8174 0.00000 + 29 17.4193 0.00000 + 30 18.2981 0.00000 + 31 19.8564 0.00000 + 32 19.9970 0.00000 + + 9/10 kpoint (Cartesian) = 0.148148 0.148148 0.197531 (435 pws) + 1 -92.5976 0.384000 + 2 -92.5968 0.384000 + 3 -92.5968 0.384000 + 4 -92.5965 0.384000 + 5 -54.0914 0.384000 + 6 -54.0908 0.384000 + 7 -54.0907 0.384000 + 8 -54.0885 0.384000 + 9 -54.0812 0.384000 + 10 -54.0795 0.384000 + 11 -54.0793 0.384000 + 12 -54.0770 0.384000 + 13 -54.0769 0.384000 + 14 -54.0767 0.384000 + 15 -54.0765 0.384000 + 16 -54.0749 0.384000 + 17 2.98893 0.384000 + 18 4.74321 0.384000 + 19 4.74322 0.384000 + 20 6.47312 0.384000 + 21 8.19455 0.384000 + 22 9.89099 0.384000 + 23 9.89100 0.384000 + 24 11.5805 0.00000 + 25 15.1341 0.00000 + 26 16.7367 0.00000 + 27 16.7367 0.00000 + 28 18.3379 0.00000 + 29 18.3989 0.00000 + 30 18.3989 0.00000 + 31 19.2442 0.00000 + 32 21.1206 0.00000 + + 10/10 kpoint (Cartesian) = 0.148148 0.148148 0.148148 (440 pws) + 1 -92.5971 0.128000 + 2 -92.5971 0.128000 + 3 -92.5969 0.128000 + 4 -92.5964 0.128000 + 5 -54.0934 0.128000 + 6 -54.0933 0.128000 + 7 -54.0933 0.128000 + 8 -54.0921 0.128000 + 9 -54.0772 0.128000 + 10 -54.0772 0.128000 + 11 -54.0770 0.128000 + 12 -54.0765 0.128000 + 13 -54.0763 0.128000 + 14 -54.0763 0.128000 + 15 -54.0755 0.128000 + 16 -54.0755 0.128000 + 17 4.04494 0.128000 + 18 5.78437 0.128000 + 19 5.78437 0.128000 + 20 5.78437 0.128000 + 21 7.52431 0.128000 + 22 7.52431 0.128000 + 23 7.52434 0.128000 + 24 9.23050 0.128000 + 25 19.3067 0.00000 + 26 19.3067 0.00000 + 27 19.3067 0.00000 + 28 20.1856 0.00000 + 29 20.1856 0.00000 + 30 20.1856 0.00000 + 31 21.7517 0.00000 + 32 21.7517 0.00000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -19.246847 +0.000000 +0.000000 + +0.000000 -19.246847 +0.000000 + +0.000000 +0.000000 -19.246847 + TOTAL-PRESSURE: -19.246847 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.025000000000 +2.025000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.025000000000 +0.000000000000 +2.025000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.025000000000 +2.025000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +447.278931546957 + Volume (A^3)) = +66.279820171550 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.046944793950 +0.000000000000 +0.000000000000 + +0.000000000000 +4.046944793950 +0.000000000000 + +0.000000000000 +0.000000000000 +4.046944793950 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.247099985524 -0.000000000000 -0.000000000000 + -0.000000000000 +0.247099985524 +0.000000000000 + -0.000000000000 +0.000000000000 +0.247099985524 + DONE : SETUP UNITCELL Time : 5.371214005000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.046944793950 +0.000000000000 +0.000000000000 + +0.000000000000 +4.046944793950 +0.000000000000 + +0.000000000000 +0.000000000000 +4.046944793950 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.640223386915 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 5.407962183000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.197679988419 0.000000000000 0.000000000000 0.096000000000 + 3 0.148259991314 0.000000000000 0.000000000000 0.096000000000 + 4 0.197679988419 0.197679988419 0.000000000000 0.192000000000 + 5 0.197679988419 0.148259991314 0.000000000000 0.384000000000 + 6 0.148259991314 0.148259991314 0.000000000000 0.192000000000 + 7 0.197679988419 0.197679988419 0.197679988419 0.128000000000 + 8 0.197679988419 0.197679988419 0.148259991314 0.384000000000 + 9 0.148259991314 0.148259991314 0.197679988419 0.384000000000 + 10 0.148259991314 0.148259991314 0.148259991314 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 5.408167622000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 5.412933268000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 5.435075289000 (SEC) + + + ------------------------------------------- + RELAX CELL : 2 + RELAX IONS : 1 (in total: 2) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000197 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000231062724 + Error Threshold = 0.000000447956 + + Energy Rydberg eV + E_KohnSham -553.643576316872 -7532.707299007317 + E_Harris -553.643668627689 -7532.708554960415 + E_Fermi +0.809902930466 +11.019294681234 + + PW ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + + Density error is 0.000102642157 + Error Threshold = 0.000000525143 + + Energy Rydberg eV + E_KohnSham -553.643499261907 -7532.706250620736 + E_Harris -553.643578598362 -7532.707330048583 + E_Fermi +0.809795538320 +11.017833536126 + + PW ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + + Density error is 0.000006520645 + Error Threshold = 0.000000233278 + + Energy Rydberg eV + E_KohnSham -553.643524362057 -7532.706592125786 + E_Harris -553.643528014175 -7532.706641815408 + E_Fermi +0.809586849214 +11.014994175182 + + PW ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + + Density error is 0.000001473223 + Error Threshold = 0.000000014820 + + Energy Rydberg eV + E_KohnSham -553.643523632148 -7532.706582194874 + E_Harris -553.643524803283 -7532.706598128978 + E_Fermi +0.809616055000 +11.015391540275 + + PW ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + + Density error is 0.000000141573 + Error Threshold = 0.000000003348 + + Energy Rydberg eV + E_KohnSham -553.643524388665 -7532.706592487810 + E_Harris -553.643524290789 -7532.706591156134 + E_Fermi +0.809649103912 +11.015841193795 + + PW ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + + Density error is 0.000000283779 + Error Threshold = 0.000000000322 + + Energy Rydberg eV + E_KohnSham -553.643524217173 -7532.706590154536 + E_Harris -553.643524397051 -7532.706592601909 + E_Fermi +0.809657462373 +11.015954916488 + + PW ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + + Density error is 0.000000038415 + Error Threshold = 0.000000000322 + + Energy Rydberg eV + E_KohnSham -553.643524198925 -7532.706589906272 + E_Harris -553.643524228907 -7532.706590314194 + E_band -144.044056302246 -1959.819928743353 + E_one_elec -339.133886741866 -4614.153244576039 + E_Hartree +138.260366505801 +1881.128792047248 + E_xc -62.604646936190 -851.779919610433 + E_Ewald -290.165309717100 -3947.901574087331 + E_demet -0.000047309570 -0.000643679718 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.809648874909 +11.015838078051 + + charge density convergence is achieved + final etot is -7532.706589906272 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.565798 0.016000 + 2 -92.561217 0.016000 + 3 -92.561212 0.016000 + 4 -92.561212 0.016000 + 5 -54.059388 0.016000 + 6 -54.059388 0.016000 + 7 -54.059388 0.016000 + 8 -54.047056 0.016000 + 9 -54.047056 0.016000 + 10 -54.047056 0.016000 + 11 -54.047052 0.016000 + 12 -54.047052 0.016000 + 13 -54.047052 0.016000 + 14 -54.038502 0.016000 + 15 -54.038502 0.016000 + 16 -54.038502 0.016000 + 17 -0.212005 0.016000 + 18 7.978134 0.016000 + 19 7.978134 0.016000 + 20 7.978134 0.016000 + 21 9.310593 0.016000 + 22 9.310593 0.016000 + 23 9.310593 0.016000 + 24 16.222494 0.000000 + 25 16.222494 0.000000 + 26 16.222494 0.000000 + 27 16.467973 0.000000 + 28 16.467973 0.000000 + 29 16.467973 0.000000 + 30 16.467974 0.000000 + 31 16.467974 0.000000 + 32 16.467974 0.000000 + + 2/10 kpoint (Cartesian) = 0.197680 0.000000 0.000000 (439 pws) + 1 -92.565081 0.096000 + 2 -92.561328 0.096000 + 3 -92.560375 0.096000 + 4 -92.560372 0.096000 + 5 -54.058209 0.096000 + 6 -54.058209 0.096000 + 7 -54.057425 0.096000 + 8 -54.048230 0.096000 + 9 -54.048230 0.096000 + 10 -54.047082 0.096000 + 11 -54.047078 0.096000 + 12 -54.046236 0.096000 + 13 -54.046236 0.096000 + 14 -54.040528 0.096000 + 15 -54.039318 0.096000 + 16 -54.039318 0.096000 + 17 0.149563 0.096000 + 18 5.448830 0.096000 + 19 8.310478 0.096000 + 20 8.310478 0.096000 + 21 9.658026 0.096000 + 22 9.658026 0.096000 + 23 12.470602 0.000000 + 24 13.320602 0.000000 + 25 13.320602 0.000000 + 26 14.749187 0.000000 + 27 14.749188 0.000000 + 28 16.579702 0.000000 + 29 16.778657 0.000000 + 30 16.778657 0.000000 + 31 20.043511 0.000000 + 32 20.043511 0.000000 + + 3/10 kpoint (Cartesian) = 0.148260 0.000000 0.000000 (438 pws) + 1 -92.563701 0.096000 + 2 -92.560861 0.096000 + 3 -92.560629 0.096000 + 4 -92.560625 0.096000 + 5 -54.055123 0.096000 + 6 -54.055123 0.096000 + 7 -54.052253 0.096000 + 8 -54.051312 0.096000 + 9 -54.051312 0.096000 + 10 -54.047124 0.096000 + 11 -54.047120 0.096000 + 12 -54.045799 0.096000 + 13 -54.044097 0.096000 + 14 -54.044097 0.096000 + 15 -54.041454 0.096000 + 16 -54.041454 0.096000 + 17 1.228474 0.096000 + 18 3.007218 0.096000 + 19 9.308927 0.096000 + 20 9.308927 0.096000 + 21 10.646404 0.096000 + 22 10.646404 0.096000 + 23 10.977479 0.093782 + 24 10.977479 0.093782 + 25 12.581859 0.000000 + 26 12.581860 0.000000 + 27 16.797814 0.000000 + 28 17.646940 0.000000 + 29 17.711572 0.000000 + 30 17.711572 0.000000 + 31 19.266526 0.000000 + 32 19.266526 0.000000 + + 4/10 kpoint (Cartesian) = 0.197680 0.197680 0.000000 (440 pws) + 1 -92.565791 0.192000 + 2 -92.561179 0.192000 + 3 -92.561175 0.192000 + 4 -92.559614 0.192000 + 5 -54.057064 0.192000 + 6 -54.056870 0.192000 + 7 -54.056868 0.192000 + 8 -54.050190 0.192000 + 9 -54.047380 0.192000 + 10 -54.047376 0.192000 + 11 -54.046020 0.192000 + 12 -54.046018 0.192000 + 13 -54.045942 0.192000 + 14 -54.043280 0.192000 + 15 -54.040168 0.192000 + 16 -54.039024 0.192000 + 17 0.510130 0.192000 + 18 5.795563 0.192000 + 19 5.795563 0.192000 + 20 8.643041 0.192000 + 21 9.963876 0.192000 + 22 10.985961 0.180433 + 23 12.788078 0.000000 + 24 12.788079 0.000000 + 25 13.655739 0.000000 + 26 13.655740 0.000000 + 27 15.090703 0.000000 + 28 15.090703 0.000000 + 29 17.093696 0.000000 + 30 18.655436 0.000000 + 31 18.701257 0.000000 + 32 19.721249 0.000000 + + 5/10 kpoint (Cartesian) = 0.197680 0.148260 0.000000 (440 pws) + 1 -92.563232 0.384000 + 2 -92.561869 0.384000 + 3 -92.561070 0.384000 + 4 -92.561013 0.384000 + 5 -54.055273 0.384000 + 6 -54.054069 0.384000 + 7 -54.053176 0.384000 + 8 -54.052887 0.384000 + 9 -54.050369 0.384000 + 10 -54.048138 0.384000 + 11 -54.045566 0.384000 + 12 -54.045371 0.384000 + 13 -54.045148 0.384000 + 14 -54.043398 0.384000 + 15 -54.042394 0.384000 + 16 -54.040573 0.384000 + 17 1.586211 0.384000 + 18 3.360424 0.384000 + 19 6.830733 0.384000 + 20 8.532695 0.384000 + 21 9.642140 0.384000 + 22 11.101037 0.000002 + 23 11.311657 0.000000 + 24 12.715215 0.000000 + 25 13.954150 0.000000 + 26 14.660446 0.000000 + 27 15.513779 0.000000 + 28 15.967958 0.000000 + 29 16.331282 0.000000 + 30 17.196182 0.000000 + 31 17.604550 0.000000 + 32 21.357893 0.000000 + + 6/10 kpoint (Cartesian) = 0.148260 0.148260 0.000000 (435 pws) + 1 -92.561719 0.192000 + 2 -92.561716 0.192000 + 3 -92.561568 0.192000 + 4 -92.560881 0.192000 + 5 -54.054451 0.192000 + 6 -54.054451 0.192000 + 7 -54.054446 0.192000 + 8 -54.051817 0.192000 + 9 -54.051310 0.192000 + 10 -54.047905 0.192000 + 11 -54.047901 0.192000 + 12 -54.044857 0.192000 + 13 -54.043326 0.192000 + 14 -54.042687 0.192000 + 15 -54.042683 0.192000 + 16 -54.040684 0.192000 + 17 2.654010 0.192000 + 18 4.415000 0.192000 + 19 4.415000 0.192000 + 20 6.154269 0.192000 + 21 10.643118 0.192000 + 22 12.131047 0.000000 + 23 12.314868 0.000000 + 24 12.314869 0.000000 + 25 13.803692 0.000000 + 26 13.803692 0.000000 + 27 13.988405 0.000000 + 28 15.453654 0.000000 + 29 18.118125 0.000000 + 30 18.118125 0.000000 + 31 18.974590 0.000000 + 32 20.860199 0.000000 + + 7/10 kpoint (Cartesian) = 0.197680 0.197680 0.197680 (439 pws) + 1 -92.564121 0.128000 + 2 -92.560794 0.128000 + 3 -92.560788 0.128000 + 4 -92.560788 0.128000 + 5 -54.056734 0.128000 + 6 -54.056734 0.128000 + 7 -54.056731 0.128000 + 8 -54.048280 0.128000 + 9 -54.048274 0.128000 + 10 -54.048274 0.128000 + 11 -54.046066 0.128000 + 12 -54.045281 0.128000 + 13 -54.045281 0.128000 + 14 -54.045278 0.128000 + 15 -54.039683 0.128000 + 16 -54.039683 0.128000 + 17 0.869761 0.128000 + 18 6.141385 0.128000 + 19 6.141385 0.128000 + 20 6.141385 0.128000 + 21 11.238751 0.000000 + 22 11.238752 0.000000 + 23 11.238752 0.000000 + 24 13.178327 0.000000 + 25 13.178327 0.000000 + 26 13.178327 0.000000 + 27 16.245405 0.000000 + 28 17.405243 0.000000 + 29 17.405243 0.000000 + 30 17.405244 0.000000 + 31 19.042727 0.000000 + 32 19.042727 0.000000 + + 8/10 kpoint (Cartesian) = 0.197680 0.197680 0.148260 (439 pws) + 1 -92.562634 0.384000 + 2 -92.562306 0.384000 + 3 -92.560259 0.384000 + 4 -92.560255 0.384000 + 5 -54.056504 0.384000 + 6 -54.056502 0.384000 + 7 -54.054720 0.384000 + 8 -54.050743 0.384000 + 9 -54.049186 0.384000 + 10 -54.049181 0.384000 + 11 -54.044640 0.384000 + 12 -54.044638 0.384000 + 13 -54.044381 0.384000 + 14 -54.043549 0.384000 + 15 -54.041411 0.384000 + 16 -54.041002 0.384000 + 17 1.943047 0.384000 + 18 3.712822 0.384000 + 19 7.170608 0.384000 + 20 7.170608 0.384000 + 21 8.901673 0.384000 + 22 8.901673 0.384000 + 23 12.263127 0.000000 + 24 13.940088 0.000000 + 25 14.151888 0.000000 + 26 14.151888 0.000000 + 27 15.857611 0.000000 + 28 15.857612 0.000000 + 29 17.458968 0.000000 + 30 18.340958 0.000000 + 31 19.901058 0.000000 + 32 20.041001 0.000000 + + 9/10 kpoint (Cartesian) = 0.148260 0.148260 0.197680 (435 pws) + 1 -92.562144 0.384000 + 2 -92.561289 0.384000 + 3 -92.561285 0.384000 + 4 -92.561161 0.384000 + 5 -54.057620 0.384000 + 6 -54.056927 0.384000 + 7 -54.056924 0.384000 + 8 -54.054650 0.384000 + 9 -54.047297 0.384000 + 10 -54.045474 0.384000 + 11 -54.045471 0.384000 + 12 -54.043072 0.384000 + 13 -54.042915 0.384000 + 14 -54.042662 0.384000 + 15 -54.042658 0.384000 + 16 -54.040935 0.384000 + 17 3.008209 0.384000 + 18 4.764912 0.384000 + 19 4.764913 0.384000 + 20 6.496932 0.384000 + 21 8.221446 0.384000 + 22 9.919913 0.384000 + 23 9.919913 0.384000 + 24 11.611685 0.000000 + 25 15.171392 0.000000 + 26 16.775890 0.000000 + 27 16.775890 0.000000 + 28 18.379976 0.000000 + 29 18.441936 0.000000 + 30 18.441936 0.000000 + 31 19.288405 0.000000 + 32 21.166426 0.000000 + + 10/10 kpoint (Cartesian) = 0.148260 0.148260 0.148260 (440 pws) + 1 -92.561592 0.128000 + 2 -92.561586 0.128000 + 3 -92.561586 0.128000 + 4 -92.561024 0.128000 + 5 -54.059507 0.128000 + 6 -54.059507 0.128000 + 7 -54.059505 0.128000 + 8 -54.058282 0.128000 + 9 -54.043181 0.128000 + 10 -54.043175 0.128000 + 11 -54.043175 0.128000 + 12 -54.042411 0.128000 + 13 -54.042411 0.128000 + 14 -54.042408 0.128000 + 15 -54.041593 0.128000 + 16 -54.041593 0.128000 + 17 4.065693 0.128000 + 18 5.807312 0.128000 + 19 5.807312 0.128000 + 20 5.807312 0.128000 + 21 7.550399 0.128000 + 22 7.550400 0.128000 + 23 7.550400 0.128000 + 24 9.258679 0.128000 + 25 19.349628 0.000000 + 26 19.349628 0.000000 + 27 19.349628 0.000000 + 28 20.230918 0.000000 + 29 20.230918 0.000000 + 30 20.230919 0.000000 + 31 21.799462 0.000000 + 32 21.799462 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -18.846952 -0.000000 +0.000000 + -0.000000 -18.846952 +0.000000 + +0.000000 +0.000000 -18.846952 + TOTAL-PRESSURE: -18.846952 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.023472396975 +2.023472396975 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.023472396975 +0.000000000000 +2.023472396975 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.023472396975 +2.023472396975 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +447.254338327830 + Volume (A^3)) = +66.276175836827 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.046870620082 +0.000000000000 +0.000000000000 + +0.000000000000 +4.046870620082 +0.000000000000 + +0.000000000000 +0.000000000000 +4.046870620082 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.247104514545 -0.000000000000 -0.000000000000 + -0.000000000000 +0.247104514545 +0.000000000000 + -0.000000000000 +0.000000000000 +0.247104514545 + DONE : SETUP UNITCELL Time : 7.856788555000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.046870620082 +0.000000000000 +0.000000000000 + +0.000000000000 +4.046870620082 +0.000000000000 + +0.000000000000 +0.000000000000 +4.046870620082 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.639900070523 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 7.893090188000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.197683611636 0.000000000000 0.000000000000 0.096000000000 + 3 0.148262708727 0.000000000000 0.000000000000 0.096000000000 + 4 0.197683611636 0.197683611636 0.000000000000 0.192000000000 + 5 0.197683611636 0.148262708727 0.000000000000 0.384000000000 + 6 0.148262708727 0.148262708727 0.000000000000 0.192000000000 + 7 0.197683611636 0.197683611636 0.197683611636 0.128000000000 + 8 0.197683611636 0.197683611636 0.148262708727 0.384000000000 + 9 0.148262708727 0.148262708727 0.197683611636 0.384000000000 + 10 0.148262708727 0.148262708727 0.148262708727 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 7.893388517000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 7.898151593000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 7.920253244000 (SEC) + + + ------------------------------------------- + RELAX CELL : 3 + RELAX IONS : 1 (in total: 3) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000077935 + Error Threshold = 0.000000000046 + + Energy Rydberg eV + E_KohnSham -553.643527213818 -7532.706630925984 + E_Harris -553.643527274193 -7532.706631747433 + E_band -144.040247032874 -1959.768100974686 + E_one_elec -339.125650135337 -4614.041179795056 + E_Hartree +138.257595587864 +1881.091091774608 + E_xc -62.604797314311 -851.781965609726 + E_Ewald -290.170628069259 -3947.973933980661 + E_demet -0.000047282774 -0.000643315150 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.809705852336 +11.016613295710 + + charge density convergence is achieved + final etot is -7532.706630925984 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.564101 0.016000 + 2 -92.559520 0.016000 + 3 -92.559520 0.016000 + 4 -92.559509 0.016000 + 5 -54.058093 0.016000 + 6 -54.058093 0.016000 + 7 -54.058093 0.016000 + 8 -54.045759 0.016000 + 9 -54.045759 0.016000 + 10 -54.045759 0.016000 + 11 -54.045752 0.016000 + 12 -54.045752 0.016000 + 13 -54.045752 0.016000 + 14 -54.037202 0.016000 + 15 -54.037202 0.016000 + 16 -54.037202 0.016000 + 17 -0.211642 0.016000 + 18 7.978741 0.016000 + 19 7.978741 0.016000 + 20 7.978741 0.016000 + 21 9.311338 0.016000 + 22 9.311338 0.016000 + 23 9.311338 0.016000 + 24 16.223222 0.000000 + 25 16.223222 0.000000 + 26 16.223222 0.000000 + 27 16.468992 0.000000 + 28 16.468992 0.000000 + 29 16.468992 0.000000 + 30 16.468994 0.000000 + 31 16.468994 0.000000 + 32 16.468994 0.000000 + + 2/10 kpoint (Cartesian) = 0.197684 0.000000 0.000000 (439 pws) + 1 -92.563384 0.096000 + 2 -92.559631 0.096000 + 3 -92.558680 0.096000 + 4 -92.558673 0.096000 + 5 -54.056914 0.096000 + 6 -54.056914 0.096000 + 7 -54.056129 0.096000 + 8 -54.046932 0.096000 + 9 -54.046932 0.096000 + 10 -54.045785 0.096000 + 11 -54.045778 0.096000 + 12 -54.044938 0.096000 + 13 -54.044938 0.096000 + 14 -54.039228 0.096000 + 15 -54.038017 0.096000 + 16 -54.038017 0.096000 + 17 0.149938 0.096000 + 18 5.449389 0.096000 + 19 8.311095 0.096000 + 20 8.311095 0.096000 + 21 9.658777 0.096000 + 22 9.658777 0.096000 + 23 12.471411 0.000000 + 24 13.321371 0.000000 + 25 13.321371 0.000000 + 26 14.750196 0.000000 + 27 14.750197 0.000000 + 28 16.580443 0.000000 + 29 16.779684 0.000000 + 30 16.779684 0.000000 + 31 20.044515 0.000000 + 32 20.044515 0.000000 + + 3/10 kpoint (Cartesian) = 0.148263 0.000000 0.000000 (438 pws) + 1 -92.562005 0.096000 + 2 -92.559165 0.096000 + 3 -92.558934 0.096000 + 4 -92.558926 0.096000 + 5 -54.053827 0.096000 + 6 -54.053827 0.096000 + 7 -54.050957 0.096000 + 8 -54.050015 0.096000 + 9 -54.050015 0.096000 + 10 -54.045827 0.096000 + 11 -54.045820 0.096000 + 12 -54.044501 0.096000 + 13 -54.042798 0.096000 + 14 -54.042798 0.096000 + 15 -54.040154 0.096000 + 16 -54.040154 0.096000 + 17 1.228889 0.096000 + 18 3.007697 0.096000 + 19 9.309573 0.096000 + 20 9.309573 0.096000 + 21 10.647135 0.096000 + 22 10.647135 0.096000 + 23 10.978177 0.093804 + 24 10.978177 0.093804 + 25 12.582862 0.000000 + 26 12.582863 0.000000 + 27 16.798756 0.000000 + 28 17.647721 0.000000 + 29 17.712622 0.000000 + 30 17.712622 0.000000 + 31 19.267615 0.000000 + 32 19.267615 0.000000 + + 4/10 kpoint (Cartesian) = 0.197684 0.197684 0.000000 (440 pws) + 1 -92.564095 0.192000 + 2 -92.559484 0.192000 + 3 -92.559476 0.192000 + 4 -92.557918 0.192000 + 5 -54.055769 0.192000 + 6 -54.055574 0.192000 + 7 -54.055572 0.192000 + 8 -54.048892 0.192000 + 9 -54.046083 0.192000 + 10 -54.046077 0.192000 + 11 -54.044722 0.192000 + 12 -54.044719 0.192000 + 13 -54.044643 0.192000 + 14 -54.041981 0.192000 + 15 -54.038868 0.192000 + 16 -54.037723 0.192000 + 17 0.510519 0.192000 + 18 5.796134 0.192000 + 19 5.796134 0.192000 + 20 8.643667 0.192000 + 21 9.964593 0.192000 + 22 10.986772 0.180391 + 23 12.788880 0.000000 + 24 12.788880 0.000000 + 25 13.656520 0.000000 + 26 13.656520 0.000000 + 27 15.091737 0.000000 + 28 15.091737 0.000000 + 29 17.094732 0.000000 + 30 18.656389 0.000000 + 31 18.702276 0.000000 + 32 19.722371 0.000000 + + 5/10 kpoint (Cartesian) = 0.197684 0.148263 0.000000 (440 pws) + 1 -92.561536 0.384000 + 2 -92.560172 0.384000 + 3 -92.559373 0.384000 + 4 -92.559316 0.384000 + 5 -54.053977 0.384000 + 6 -54.052773 0.384000 + 7 -54.051879 0.384000 + 8 -54.051591 0.384000 + 9 -54.049072 0.384000 + 10 -54.046840 0.384000 + 11 -54.044267 0.384000 + 12 -54.044072 0.384000 + 13 -54.043850 0.384000 + 14 -54.042098 0.384000 + 15 -54.041095 0.384000 + 16 -54.039273 0.384000 + 17 1.586639 0.384000 + 18 3.360915 0.384000 + 19 6.831335 0.384000 + 20 8.533340 0.384000 + 21 9.642797 0.384000 + 22 11.101879 0.000002 + 23 11.312365 0.000000 + 24 12.716033 0.000000 + 25 13.955142 0.000000 + 26 14.661260 0.000000 + 27 15.514756 0.000000 + 28 15.968919 0.000000 + 29 16.332155 0.000000 + 30 17.197225 0.000000 + 31 17.605609 0.000000 + 32 21.358935 0.000000 + + 6/10 kpoint (Cartesian) = 0.148263 0.148263 0.000000 (435 pws) + 1 -92.560024 0.192000 + 2 -92.560017 0.192000 + 3 -92.559872 0.192000 + 4 -92.559184 0.192000 + 5 -54.053157 0.192000 + 6 -54.053154 0.192000 + 7 -54.053149 0.192000 + 8 -54.050520 0.192000 + 9 -54.050013 0.192000 + 10 -54.046608 0.192000 + 11 -54.046602 0.192000 + 12 -54.043558 0.192000 + 13 -54.042027 0.192000 + 14 -54.041389 0.192000 + 15 -54.041382 0.192000 + 16 -54.039383 0.192000 + 17 2.654476 0.192000 + 18 4.415526 0.192000 + 19 4.415527 0.192000 + 20 6.154851 0.192000 + 21 10.643805 0.192000 + 22 12.131925 0.000000 + 23 12.315608 0.000000 + 24 12.315609 0.000000 + 25 13.804621 0.000000 + 26 13.804622 0.000000 + 27 13.989199 0.000000 + 28 15.454647 0.000000 + 29 18.119178 0.000000 + 30 18.119178 0.000000 + 31 18.975682 0.000000 + 32 20.861315 0.000000 + + 7/10 kpoint (Cartesian) = 0.197684 0.197684 0.197684 (439 pws) + 1 -92.562425 0.128000 + 2 -92.559097 0.128000 + 3 -92.559097 0.128000 + 4 -92.559086 0.128000 + 5 -54.055440 0.128000 + 6 -54.055436 0.128000 + 7 -54.055436 0.128000 + 8 -54.046981 0.128000 + 9 -54.046981 0.128000 + 10 -54.046971 0.128000 + 11 -54.044767 0.128000 + 12 -54.043985 0.128000 + 13 -54.043980 0.128000 + 14 -54.043980 0.128000 + 15 -54.038383 0.128000 + 16 -54.038383 0.128000 + 17 0.870163 0.128000 + 18 6.141967 0.128000 + 19 6.141967 0.128000 + 20 6.141967 0.128000 + 21 11.239491 0.000000 + 22 11.239491 0.000000 + 23 11.239492 0.000000 + 24 13.179188 0.000000 + 25 13.179188 0.000000 + 26 13.179189 0.000000 + 27 16.246324 0.000000 + 28 17.406287 0.000000 + 29 17.406288 0.000000 + 30 17.406288 0.000000 + 31 19.043761 0.000000 + 32 19.043762 0.000000 + + 8/10 kpoint (Cartesian) = 0.197684 0.197684 0.148263 (439 pws) + 1 -92.560938 0.384000 + 2 -92.560609 0.384000 + 3 -92.558564 0.384000 + 4 -92.558557 0.384000 + 5 -54.055209 0.384000 + 6 -54.055205 0.384000 + 7 -54.053424 0.384000 + 8 -54.049446 0.384000 + 9 -54.047889 0.384000 + 10 -54.047882 0.384000 + 11 -54.043341 0.384000 + 12 -54.043338 0.384000 + 13 -54.043082 0.384000 + 14 -54.042250 0.384000 + 15 -54.040111 0.384000 + 16 -54.039702 0.384000 + 17 1.943488 0.384000 + 18 3.713324 0.384000 + 19 7.171216 0.384000 + 20 7.171216 0.384000 + 21 8.902358 0.384000 + 22 8.902359 0.384000 + 23 12.263913 0.000000 + 24 13.940931 0.000000 + 25 14.152754 0.000000 + 26 14.152754 0.000000 + 27 15.858616 0.000000 + 28 15.858617 0.000000 + 29 17.459945 0.000000 + 30 18.342027 0.000000 + 31 19.902168 0.000000 + 32 20.042086 0.000000 + + 9/10 kpoint (Cartesian) = 0.148263 0.148263 0.197684 (435 pws) + 1 -92.560448 0.384000 + 2 -92.559594 0.384000 + 3 -92.559587 0.384000 + 4 -92.559464 0.384000 + 5 -54.056325 0.384000 + 6 -54.055632 0.384000 + 7 -54.055628 0.384000 + 8 -54.053354 0.384000 + 9 -54.045999 0.384000 + 10 -54.044176 0.384000 + 11 -54.044172 0.384000 + 12 -54.041773 0.384000 + 13 -54.041616 0.384000 + 14 -54.041364 0.384000 + 15 -54.041357 0.384000 + 16 -54.039635 0.384000 + 17 3.008688 0.384000 + 18 4.765450 0.384000 + 19 4.765451 0.384000 + 20 6.497520 0.384000 + 21 8.222112 0.384000 + 22 9.920628 0.384000 + 23 9.920628 0.384000 + 24 11.612455 0.000000 + 25 15.172316 0.000000 + 26 16.776858 0.000000 + 27 16.776859 0.000000 + 28 18.381017 0.000000 + 29 18.443006 0.000000 + 30 18.443006 0.000000 + 31 19.289505 0.000000 + 32 21.167555 0.000000 + + 10/10 kpoint (Cartesian) = 0.148263 0.148263 0.148263 (440 pws) + 1 -92.559895 0.128000 + 2 -92.559895 0.128000 + 3 -92.559884 0.128000 + 4 -92.559328 0.128000 + 5 -54.058215 0.128000 + 6 -54.058210 0.128000 + 7 -54.058210 0.128000 + 8 -54.056987 0.128000 + 9 -54.041880 0.128000 + 10 -54.041880 0.128000 + 11 -54.041871 0.128000 + 12 -54.041114 0.128000 + 13 -54.041109 0.128000 + 14 -54.041109 0.128000 + 15 -54.040293 0.128000 + 16 -54.040293 0.128000 + 17 4.066208 0.128000 + 18 5.807879 0.128000 + 19 5.807880 0.128000 + 20 5.807880 0.128000 + 21 7.551045 0.128000 + 22 7.551045 0.128000 + 23 7.551046 0.128000 + 24 9.259375 0.128000 + 25 19.350688 0.000000 + 26 19.350688 0.000000 + 27 19.350689 0.000000 + 28 20.232044 0.000000 + 29 20.232045 0.000000 + 30 20.232045 0.000000 + 31 21.800650 0.000000 + 32 21.800650 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -18.719741 -0.000000 +0.000000 + -0.000000 -18.719741 -0.000000 + +0.000000 -0.000000 -18.719741 + TOTAL-PRESSURE: -18.719741 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.023435310041 +2.023435310041 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.023435310041 +0.000000000000 +2.023435310041 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.023435310041 +2.023435310041 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +444.148862493195 + Volume (A^3)) = +65.815992346505 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.037482480330 +0.000000000000 +0.000000000000 + +0.000000000000 +4.037482480330 +0.000000000000 + +0.000000000000 +0.000000000000 +4.037482480330 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.247679093314 -0.000000000000 -0.000000000000 + -0.000000000000 +0.247679093314 +0.000000000000 + -0.000000000000 +0.000000000000 +0.247679093314 + DONE : SETUP UNITCELL Time : 8.692374557000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.037482480330 +0.000000000000 +0.000000000000 + +0.000000000000 +4.037482480330 +0.000000000000 + +0.000000000000 +0.000000000000 +4.037482480330 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.598978118073 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 8.728958460000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198143274651 0.000000000000 0.000000000000 0.096000000000 + 3 0.148607455989 0.000000000000 0.000000000000 0.096000000000 + 4 0.198143274651 0.198143274651 0.000000000000 0.192000000000 + 5 0.198143274651 0.148607455989 0.000000000000 0.384000000000 + 6 0.148607455989 0.148607455989 0.000000000000 0.192000000000 + 7 0.198143274651 0.198143274651 0.198143274651 0.128000000000 + 8 0.198143274651 0.198143274651 0.148607455989 0.384000000000 + 9 0.148607455989 0.148607455989 0.198143274651 0.384000000000 + 10 0.148607455989 0.148607455989 0.148607455989 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 8.729180042000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 8.733962484000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 8.756068569000 (SEC) + + + ------------------------------------------- + RELAX CELL : 4 + RELAX IONS : 1 (in total: 4) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000668 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000002 + + Density error is 0.002328144047 + Error Threshold = 0.000001518333 + + Energy Rydberg eV + E_KohnSham -553.644275983666 -7532.716818462413 + E_Harris -553.645206599488 -7532.729480140240 + E_Fermi +0.817824025567 +11.127066709006 + + PW ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + + Density error is 0.000967921340 + Error Threshold = 0.000005291236 + + Energy Rydberg eV + E_KohnSham -553.643580585558 -7532.707357085768 + E_Harris -553.644316910049 -7532.717375294422 + E_Fermi +0.817430278959 +11.121709511566 + + PW ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + + Density error is 0.000045344681 + Error Threshold = 0.000002199821 + + Energy Rydberg eV + E_KohnSham -553.643833974138 -7532.710804614259 + E_Harris -553.643869976078 -7532.711294445780 + E_Fermi +0.816748800512 +11.112437521622 + + PW ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + + Density error is 0.000013474973 + Error Threshold = 0.000000103056 + + Energy Rydberg eV + E_KohnSham -553.643842386447 -7532.710919069596 + E_Harris -553.643851736234 -7532.711046279972 + E_Fermi +0.816971213255 +11.115463602245 + + PW ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + + Density error is 0.000000209158 + Error Threshold = 0.000000030625 + + Energy Rydberg eV + E_KohnSham -553.643843693654 -7532.710936855062 + E_Harris -553.643843777895 -7532.710938001223 + E_Fermi +0.816923926929 +11.114820238768 + + PW ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + + Density error is 0.000000004491 + Error Threshold = 0.000000000475 + + Energy Rydberg eV + E_KohnSham -553.643844135869 -7532.710942871711 + E_Harris -553.643844138890 -7532.710942912811 + E_band -143.739263922549 -1955.673015672500 + E_one_elec -338.072580047861 -4599.713426212024 + E_Hartree +137.895481221594 +1876.164273065674 + E_xc -62.621355255846 -852.007247961755 + E_Ewald -290.845346142579 -3957.153944321389 + E_demet -0.000043911177 -0.000597442216 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.816920375993 +11.114771925807 + + charge density convergence is achieved + final etot is -7532.710942871711 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.463355 0.016000 + 2 -92.458680 0.016000 + 3 -92.458680 0.016000 + 4 -92.458676 0.016000 + 5 -53.958359 0.016000 + 6 -53.958359 0.016000 + 7 -53.958359 0.016000 + 8 -53.945642 0.016000 + 9 -53.945642 0.016000 + 10 -53.945642 0.016000 + 11 -53.945641 0.016000 + 12 -53.945641 0.016000 + 13 -53.945641 0.016000 + 14 -53.936834 0.016000 + 15 -53.936834 0.016000 + 16 -53.936834 0.016000 + 17 -0.166559 0.016000 + 18 8.054992 0.016000 + 19 8.054992 0.016000 + 20 8.054992 0.016000 + 21 9.403745 0.016000 + 22 9.403746 0.016000 + 23 9.403746 0.016000 + 24 16.318886 0.000000 + 25 16.318886 0.000000 + 26 16.318886 0.000000 + 27 16.594709 0.000000 + 28 16.594709 0.000000 + 29 16.594709 0.000000 + 30 16.594709 0.000000 + 31 16.594709 0.000000 + 32 16.594709 0.000000 + + 2/10 kpoint (Cartesian) = 0.198143 0.000000 0.000000 (439 pws) + 1 -92.462642 0.096000 + 2 -92.458819 0.096000 + 3 -92.457880 0.096000 + 4 -92.457877 0.096000 + 5 -53.957143 0.096000 + 6 -53.957143 0.096000 + 7 -53.956336 0.096000 + 8 -53.946854 0.096000 + 9 -53.946854 0.096000 + 10 -53.945669 0.096000 + 11 -53.945668 0.096000 + 12 -53.944800 0.096000 + 13 -53.944800 0.096000 + 14 -53.938922 0.096000 + 15 -53.937674 0.096000 + 16 -53.937674 0.096000 + 17 0.196696 0.096000 + 18 5.519165 0.096000 + 19 8.388637 0.096000 + 20 8.388637 0.096000 + 21 9.751971 0.096000 + 22 9.751971 0.096000 + 23 12.572495 0.000000 + 24 13.418768 0.000000 + 25 13.418768 0.000000 + 26 14.874273 0.000000 + 27 14.874273 0.000000 + 28 16.677807 0.000000 + 29 16.906441 0.000000 + 30 16.906441 0.000000 + 31 20.171734 0.000000 + 32 20.171734 0.000000 + + 3/10 kpoint (Cartesian) = 0.148607 0.000000 0.000000 (438 pws) + 1 -92.461252 0.096000 + 2 -92.458449 0.096000 + 3 -92.458124 0.096000 + 4 -92.458121 0.096000 + 5 -53.953961 0.096000 + 6 -53.953961 0.096000 + 7 -53.951007 0.096000 + 8 -53.950032 0.096000 + 9 -53.950032 0.096000 + 10 -53.945713 0.096000 + 11 -53.945712 0.096000 + 12 -53.944356 0.096000 + 13 -53.942596 0.096000 + 14 -53.942596 0.096000 + 15 -53.939874 0.096000 + 16 -53.939874 0.096000 + 17 1.280570 0.096000 + 18 3.067258 0.096000 + 19 9.391019 0.096000 + 20 9.391019 0.096000 + 21 10.738512 0.096000 + 22 10.738512 0.096000 + 23 11.066232 0.095441 + 24 11.066232 0.095441 + 25 12.705366 0.000000 + 26 12.705366 0.000000 + 27 16.916837 0.000000 + 28 17.750180 0.000000 + 29 17.842530 0.000000 + 30 17.842530 0.000000 + 31 19.402765 0.000000 + 32 19.402765 0.000000 + + 4/10 kpoint (Cartesian) = 0.198143 0.198143 0.000000 (440 pws) + 1 -92.463294 0.192000 + 2 -92.458673 0.192000 + 3 -92.458671 0.192000 + 4 -92.457157 0.192000 + 5 -53.955963 0.192000 + 6 -53.955763 0.192000 + 7 -53.955762 0.192000 + 8 -53.948875 0.192000 + 9 -53.945978 0.192000 + 10 -53.945976 0.192000 + 11 -53.944576 0.192000 + 12 -53.944576 0.192000 + 13 -53.944495 0.192000 + 14 -53.941759 0.192000 + 15 -53.938550 0.192000 + 16 -53.937370 0.192000 + 17 0.558935 0.192000 + 18 5.867316 0.192000 + 19 5.867317 0.192000 + 20 8.722508 0.192000 + 21 10.054095 0.192000 + 22 11.087411 0.177118 + 23 12.889271 0.000000 + 24 12.889272 0.000000 + 25 13.755373 0.000000 + 26 13.755373 0.000000 + 27 15.218666 0.000000 + 28 15.218666 0.000000 + 29 17.222721 0.000000 + 30 18.777128 0.000000 + 31 18.830631 0.000000 + 32 19.861511 0.000000 + + 5/10 kpoint (Cartesian) = 0.198143 0.148607 0.000000 (440 pws) + 1 -92.460785 0.384000 + 2 -92.459401 0.384000 + 3 -92.458554 0.384000 + 4 -92.458509 0.384000 + 5 -53.954117 0.384000 + 6 -53.952875 0.384000 + 7 -53.951958 0.384000 + 8 -53.951657 0.384000 + 9 -53.949060 0.384000 + 10 -53.946766 0.384000 + 11 -53.944109 0.384000 + 12 -53.943908 0.384000 + 13 -53.943680 0.384000 + 14 -53.941875 0.384000 + 15 -53.940843 0.384000 + 16 -53.938966 0.384000 + 17 1.639932 0.384000 + 18 3.422011 0.384000 + 19 6.906582 0.384000 + 20 8.614256 0.384000 + 21 9.725566 0.384000 + 22 11.205893 0.000000 + 23 11.401791 0.000000 + 24 12.818033 0.000000 + 25 14.077214 0.000000 + 26 14.764488 0.000000 + 27 15.635926 0.000000 + 28 16.088249 0.000000 + 29 16.442680 0.000000 + 30 17.326605 0.000000 + 31 17.736559 0.000000 + 32 21.491150 0.000000 + + 6/10 kpoint (Cartesian) = 0.148607 0.148607 0.000000 (435 pws) + 1 -92.459232 0.192000 + 2 -92.459229 0.192000 + 3 -92.459148 0.192000 + 4 -92.458400 0.192000 + 5 -53.953271 0.192000 + 6 -53.953270 0.192000 + 7 -53.953268 0.192000 + 8 -53.950558 0.192000 + 9 -53.950031 0.192000 + 10 -53.946520 0.192000 + 11 -53.946519 0.192000 + 12 -53.943380 0.192000 + 13 -53.941800 0.192000 + 14 -53.941141 0.192000 + 15 -53.941139 0.192000 + 16 -53.939079 0.192000 + 17 2.712510 0.192000 + 18 4.481124 0.192000 + 19 4.481124 0.192000 + 20 6.227533 0.192000 + 21 10.730584 0.192000 + 22 12.240298 0.000000 + 23 12.409174 0.000000 + 24 12.409174 0.000000 + 25 13.919483 0.000000 + 26 13.919483 0.000000 + 27 14.089753 0.000000 + 28 15.577330 0.000000 + 29 18.250048 0.000000 + 30 18.250048 0.000000 + 31 19.110858 0.000000 + 32 21.001391 0.000000 + + 7/10 kpoint (Cartesian) = 0.198143 0.198143 0.198143 (439 pws) + 1 -92.461677 0.128000 + 2 -92.458305 0.128000 + 3 -92.458305 0.128000 + 4 -92.458300 0.128000 + 5 -53.955623 0.128000 + 6 -53.955622 0.128000 + 7 -53.955622 0.128000 + 8 -53.946903 0.128000 + 9 -53.946903 0.128000 + 10 -53.946901 0.128000 + 11 -53.944630 0.128000 + 12 -53.943815 0.128000 + 13 -53.943814 0.128000 + 14 -53.943814 0.128000 + 15 -53.938050 0.128000 + 16 -53.938050 0.128000 + 17 0.920222 0.128000 + 18 6.214507 0.128000 + 19 6.214507 0.128000 + 20 6.214507 0.128000 + 21 11.332341 0.000000 + 22 11.332341 0.000000 + 23 11.332341 0.000000 + 24 13.286437 0.000000 + 25 13.286437 0.000000 + 26 13.286437 0.000000 + 27 16.361772 0.000000 + 28 17.535333 0.000000 + 29 17.535333 0.000000 + 30 17.535333 0.000000 + 31 19.174020 0.000000 + 32 19.174020 0.000000 + + 8/10 kpoint (Cartesian) = 0.198143 0.198143 0.148607 (439 pws) + 1 -92.460198 0.384000 + 2 -92.459811 0.384000 + 3 -92.457796 0.384000 + 4 -92.457793 0.384000 + 5 -53.955385 0.384000 + 6 -53.955385 0.384000 + 7 -53.953549 0.384000 + 8 -53.949451 0.384000 + 9 -53.947839 0.384000 + 10 -53.947838 0.384000 + 11 -53.943153 0.384000 + 12 -53.943153 0.384000 + 13 -53.942889 0.384000 + 14 -53.942031 0.384000 + 15 -53.939829 0.384000 + 16 -53.939408 0.384000 + 17 1.998379 0.384000 + 18 3.775940 0.384000 + 19 7.247226 0.384000 + 20 7.247226 0.384000 + 21 8.987933 0.384000 + 22 8.987933 0.384000 + 23 12.362359 0.000000 + 24 14.046711 0.000000 + 25 14.260940 0.000000 + 26 14.260941 0.000000 + 27 15.983025 0.000000 + 28 15.983025 0.000000 + 29 17.582202 0.000000 + 30 18.474299 0.000000 + 31 20.039925 0.000000 + 32 20.178326 0.000000 + + 9/10 kpoint (Cartesian) = 0.148607 0.148607 0.198143 (435 pws) + 1 -92.459689 0.384000 + 2 -92.458821 0.384000 + 3 -92.458818 0.384000 + 4 -92.458676 0.384000 + 5 -53.956538 0.384000 + 6 -53.955823 0.384000 + 7 -53.955822 0.384000 + 8 -53.953478 0.384000 + 9 -53.945894 0.384000 + 10 -53.944014 0.384000 + 11 -53.944013 0.384000 + 12 -53.941539 0.384000 + 13 -53.941379 0.384000 + 14 -53.941115 0.384000 + 15 -53.941114 0.384000 + 16 -53.939337 0.384000 + 17 3.068274 0.384000 + 18 4.832492 0.384000 + 19 4.832492 0.384000 + 20 6.571031 0.384000 + 21 8.305225 0.384000 + 22 10.009956 0.384000 + 23 10.009956 0.384000 + 24 11.708805 0.000000 + 25 15.287483 0.000000 + 26 16.897746 0.000000 + 27 16.897746 0.000000 + 28 18.510755 0.000000 + 29 18.575932 0.000000 + 30 18.575932 0.000000 + 31 19.425787 0.000000 + 32 21.309222 0.000000 + + 10/10 kpoint (Cartesian) = 0.148607 0.148607 0.148607 (440 pws) + 1 -92.459108 0.128000 + 2 -92.459108 0.128000 + 3 -92.459104 0.128000 + 4 -92.458597 0.128000 + 5 -53.958484 0.128000 + 6 -53.958483 0.128000 + 7 -53.958483 0.128000 + 8 -53.957222 0.128000 + 9 -53.941648 0.128000 + 10 -53.941648 0.128000 + 11 -53.941646 0.128000 + 12 -53.940857 0.128000 + 13 -53.940856 0.128000 + 14 -53.940856 0.128000 + 15 -53.940015 0.128000 + 16 -53.940015 0.128000 + 17 4.130332 0.128000 + 18 5.878711 0.128000 + 19 5.878711 0.128000 + 20 5.878711 0.128000 + 21 7.631643 0.128000 + 22 7.631643 0.128000 + 23 7.631643 0.128000 + 24 9.346414 0.128000 + 25 19.482994 0.000000 + 26 19.482994 0.000000 + 27 19.482994 0.000000 + 28 20.371802 0.000000 + 29 20.371802 0.000000 + 30 20.371802 0.000000 + 31 21.947744 0.000000 + 32 21.947744 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -11.864658 -0.000000 +0.000000 + -0.000000 -11.864658 -0.000000 + +0.000000 -0.000000 -11.864658 + TOTAL-PRESSURE: -11.864658 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.018741240165 +2.018741240165 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.018741240165 +0.000000000000 +2.018741240165 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.018741240165 +2.018741240165 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +437.595221138640 + Volume (A^3)) = +64.844844054439 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.017525632167 +0.000000000000 +0.000000000000 + +0.000000000000 +4.017525632167 +0.000000000000 + +0.000000000000 +0.000000000000 +4.017525632167 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248909426238 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248909426238 +0.000000000000 + -0.000000000000 +0.000000000000 +0.248909426238 + DONE : SETUP UNITCELL Time : 11.243797569000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.017525632167 +0.000000000000 +0.000000000000 + +0.000000000000 +4.017525632167 +0.000000000000 + +0.000000000000 +0.000000000000 +4.017525632167 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.511988233701 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 11.280275026000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199127540991 0.000000000000 0.000000000000 0.096000000000 + 3 0.149345655743 0.000000000000 0.000000000000 0.096000000000 + 4 0.199127540991 0.199127540991 0.000000000000 0.192000000000 + 5 0.199127540991 0.149345655743 0.000000000000 0.384000000000 + 6 0.149345655743 0.149345655743 0.000000000000 0.192000000000 + 7 0.199127540991 0.199127540991 0.199127540991 0.128000000000 + 8 0.199127540991 0.199127540991 0.149345655743 0.384000000000 + 9 0.149345655743 0.149345655743 0.199127540991 0.384000000000 + 10 0.149345655743 0.149345655743 0.149345655743 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 11.280502550000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 11.285334944000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 11.307473474000 (SEC) + + + ------------------------------------------- + RELAX CELL : 5 + RELAX IONS : 1 (in total: 5) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 5 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.003100 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000007 + + Density error is 0.010634032781 + Error Threshold = 0.000007046097 + + Energy Rydberg eV + E_KohnSham -553.646052280100 -7532.740986215247 + E_Harris -553.650301634979 -7532.798801654429 + E_Fermi +0.834902944365 +11.359437320336 + + PW ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + + Density error is 0.004420006959 + Error Threshold = 0.000024168256 + + Energy Rydberg eV + E_KohnSham -553.642878387769 -7532.697803194710 + E_Harris -553.646238884161 -7532.743525093755 + E_Fermi +0.834029513818 +11.347553688101 + + PW ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + + Density error is 0.000204189461 + Error Threshold = 0.000010045470 + + Energy Rydberg eV + E_KohnSham -553.644032454454 -7532.713505077502 + E_Harris -553.644194915289 -7532.715715470553 + E_Fermi +0.832484783469 +11.326536553476 + + PW ALGORITHM --------------- ION= 5 ELEC= 4-------------------------------- + + Density error is 0.000058783239 + Error Threshold = 0.000000464067 + + Energy Rydberg eV + E_KohnSham -553.644070276197 -7532.714019668718 + E_Harris -553.644111504299 -7532.714580605823 + E_Fermi +0.832985439776 +11.333348331990 + + PW ALGORITHM --------------- ION= 5 ELEC= 5-------------------------------- + + Density error is 0.000000553378 + Error Threshold = 0.000000133598 + + Energy Rydberg eV + E_KohnSham -553.644076637203 -7532.714106214635 + E_Harris -553.644076733657 -7532.714107526961 + E_Fermi +0.832873060968 +11.331819339862 + + PW ALGORITHM --------------- ION= 5 ELEC= 6-------------------------------- + + Density error is 0.000000009195 + Error Threshold = 0.000000001258 + + Energy Rydberg eV + E_KohnSham -553.644078402824 -7532.714130237141 + E_Harris -553.644078408291 -7532.714130311523 + E_band -143.080870648465 -1946.715115620076 + E_one_elec -335.818274074507 -4569.042019938966 + E_Hartree +137.120840070222 +1865.624739501745 + E_xc -62.656497575230 -852.485383746313 + E_Ewald -292.290105162991 -3976.810899235892 + E_demet -0.000041660319 -0.000566817714 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.832871397261 +11.331796703968 + + charge density convergence is achieved + final etot is -7532.714130237141 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.240253 0.016000 + 2 -92.235373 0.016000 + 3 -92.235354 0.016000 + 4 -92.235354 0.016000 + 5 -53.739931 0.016000 + 6 -53.739931 0.016000 + 7 -53.739931 0.016000 + 8 -53.726367 0.016000 + 9 -53.726367 0.016000 + 10 -53.726367 0.016000 + 11 -53.726359 0.016000 + 12 -53.726359 0.016000 + 13 -53.726359 0.016000 + 14 -53.716989 0.016000 + 15 -53.716989 0.016000 + 16 -53.716989 0.016000 + 17 -0.069079 0.016000 + 18 8.219552 0.016000 + 19 8.219552 0.016000 + 20 8.219552 0.016000 + 21 9.602239 0.016000 + 22 9.602241 0.016000 + 23 9.602241 0.016000 + 24 16.524613 0.000000 + 25 16.524613 0.000000 + 26 16.524613 0.000000 + 27 16.865712 0.000000 + 28 16.865712 0.000000 + 29 16.865712 0.000000 + 30 16.865714 0.000000 + 31 16.865714 0.000000 + 32 16.865714 0.000000 + + 2/10 kpoint (Cartesian) = 0.199128 0.000000 0.000000 (439 pws) + 1 -92.239546 0.096000 + 2 -92.235555 0.096000 + 3 -92.234647 0.096000 + 4 -92.234634 0.096000 + 5 -53.738634 0.096000 + 6 -53.738634 0.096000 + 7 -53.737776 0.096000 + 8 -53.727657 0.096000 + 9 -53.727657 0.096000 + 10 -53.726397 0.096000 + 11 -53.726388 0.096000 + 12 -53.725467 0.096000 + 13 -53.725467 0.096000 + 14 -53.719215 0.096000 + 15 -53.717883 0.096000 + 16 -53.717883 0.096000 + 17 0.297772 0.096000 + 18 5.669616 0.096000 + 19 8.555951 0.096000 + 20 8.555951 0.096000 + 21 9.952010 0.096000 + 22 9.952012 0.096000 + 23 12.789712 0.000000 + 24 13.628412 0.000000 + 25 13.628412 0.000000 + 26 15.142228 0.000000 + 27 15.142230 0.000000 + 28 16.887188 0.000000 + 29 17.179650 0.000000 + 30 17.179650 0.000000 + 31 20.445783 0.000000 + 32 20.445783 0.000000 + + 3/10 kpoint (Cartesian) = 0.149346 0.000000 0.000000 (438 pws) + 1 -92.238125 0.096000 + 2 -92.235387 0.096000 + 3 -92.234870 0.096000 + 4 -92.234857 0.096000 + 5 -53.735239 0.096000 + 6 -53.735239 0.096000 + 7 -53.732098 0.096000 + 8 -53.731046 0.096000 + 9 -53.731046 0.096000 + 10 -53.726445 0.096000 + 11 -53.726436 0.096000 + 12 -53.725008 0.096000 + 13 -53.723122 0.096000 + 14 -53.723122 0.096000 + 15 -53.720225 0.096000 + 16 -53.720225 0.096000 + 17 1.392220 0.096000 + 18 3.195814 0.096000 + 19 9.566665 0.096000 + 20 9.566665 0.096000 + 21 10.933880 0.096000 + 22 10.933881 0.096000 + 23 11.255985 0.095996 + 24 11.255985 0.095996 + 25 12.970872 0.000000 + 26 12.970874 0.000000 + 27 17.170064 0.000000 + 28 17.970516 0.000000 + 29 18.122413 0.000000 + 30 18.122413 0.000000 + 31 19.693733 0.000000 + 32 19.693733 0.000000 + + 4/10 kpoint (Cartesian) = 0.199128 0.199128 0.000000 (440 pws) + 1 -92.240077 0.192000 + 2 -92.235423 0.192000 + 3 -92.235410 0.192000 + 4 -92.233994 0.192000 + 5 -53.737375 0.192000 + 6 -53.737165 0.192000 + 7 -53.737162 0.192000 + 8 -53.729814 0.192000 + 9 -53.726727 0.192000 + 10 -53.726718 0.192000 + 11 -53.725231 0.192000 + 12 -53.725227 0.192000 + 13 -53.725141 0.192000 + 14 -53.722240 0.192000 + 15 -53.718815 0.192000 + 16 -53.717558 0.192000 + 17 0.663576 0.192000 + 18 6.020768 0.192000 + 19 6.020768 0.192000 + 20 8.892593 0.192000 + 21 10.245469 0.192000 + 22 11.305181 0.176008 + 23 13.104711 0.000000 + 24 13.104712 0.000000 + 25 13.968140 0.000000 + 26 13.968141 0.000000 + 27 15.492924 0.000000 + 28 15.492925 0.000000 + 29 17.498542 0.000000 + 30 19.036761 0.000000 + 31 19.107475 0.000000 + 32 20.160770 0.000000 + + 5/10 kpoint (Cartesian) = 0.199128 0.149346 0.000000 (440 pws) + 1 -92.237661 0.384000 + 2 -92.236226 0.384000 + 3 -92.235276 0.384000 + 4 -92.235253 0.384000 + 5 -53.735408 0.384000 + 6 -53.734081 0.384000 + 7 -53.733111 0.384000 + 8 -53.732782 0.384000 + 9 -53.730012 0.384000 + 10 -53.727578 0.384000 + 11 -53.724731 0.384000 + 12 -53.724516 0.384000 + 13 -53.724277 0.384000 + 14 -53.722353 0.384000 + 15 -53.721257 0.384000 + 16 -53.719256 0.384000 + 17 1.755041 0.384000 + 18 3.553856 0.384000 + 19 7.068684 0.384000 + 20 8.788281 0.384000 + 21 9.904039 0.384000 + 22 11.429793 0.000000 + 23 11.594475 0.000000 + 24 13.036263 0.000000 + 25 14.341927 0.000000 + 26 14.986632 0.000000 + 27 15.897515 0.000000 + 28 16.344044 0.000000 + 29 16.680461 0.000000 + 30 17.606097 0.000000 + 31 18.018262 0.000000 + 32 21.775834 0.000000 + + 6/10 kpoint (Cartesian) = 0.149346 0.149346 0.000000 (435 pws) + 1 -92.236074 0.192000 + 2 -92.236020 0.192000 + 3 -92.236009 0.192000 + 4 -92.235194 0.192000 + 5 -53.734512 0.192000 + 6 -53.734507 0.192000 + 7 -53.734504 0.192000 + 8 -53.731620 0.192000 + 9 -53.731049 0.192000 + 10 -53.727309 0.192000 + 11 -53.727300 0.192000 + 12 -53.723960 0.192000 + 13 -53.722270 0.192000 + 14 -53.721572 0.192000 + 15 -53.721564 0.192000 + 16 -53.719373 0.192000 + 17 2.837783 0.192000 + 18 4.622598 0.192000 + 19 4.622599 0.192000 + 20 6.384129 0.192000 + 21 10.917625 0.192000 + 22 12.473601 0.000000 + 23 12.610713 0.000000 + 24 12.610714 0.000000 + 25 14.166551 0.000000 + 26 14.166551 0.000000 + 27 14.306242 0.000000 + 28 15.841338 0.000000 + 29 18.532149 0.000000 + 30 18.532150 0.000000 + 31 19.401908 0.000000 + 32 21.303549 0.000000 + + 7/10 kpoint (Cartesian) = 0.199128 0.199128 0.199128 (439 pws) + 1 -92.238564 0.128000 + 2 -92.235096 0.128000 + 3 -92.235077 0.128000 + 4 -92.235077 0.128000 + 5 -53.737016 0.128000 + 6 -53.737016 0.128000 + 7 -53.737010 0.128000 + 8 -53.727719 0.128000 + 9 -53.727707 0.128000 + 10 -53.727707 0.128000 + 11 -53.725302 0.128000 + 12 -53.724418 0.128000 + 13 -53.724418 0.128000 + 14 -53.724412 0.128000 + 15 -53.718281 0.128000 + 16 -53.718281 0.128000 + 17 1.028388 0.128000 + 18 6.370843 0.128000 + 19 6.370844 0.128000 + 20 6.370844 0.128000 + 21 11.532073 0.000000 + 22 11.532074 0.000000 + 23 11.532074 0.000000 + 24 13.517320 0.000000 + 25 13.517321 0.000000 + 26 13.517321 0.000000 + 27 16.610125 0.000000 + 28 17.813389 0.000000 + 29 17.813389 0.000000 + 30 17.813390 0.000000 + 31 19.455039 0.000000 + 32 19.455040 0.000000 + + 8/10 kpoint (Cartesian) = 0.199128 0.199128 0.149346 (439 pws) + 1 -92.237096 0.384000 + 2 -92.236581 0.384000 + 3 -92.234630 0.384000 + 4 -92.234617 0.384000 + 5 -53.736763 0.384000 + 6 -53.736759 0.384000 + 7 -53.734808 0.384000 + 8 -53.730441 0.384000 + 9 -53.728714 0.384000 + 10 -53.728705 0.384000 + 11 -53.723714 0.384000 + 12 -53.723710 0.384000 + 13 -53.723434 0.384000 + 14 -53.722518 0.384000 + 15 -53.720175 0.384000 + 16 -53.719726 0.384000 + 17 2.116915 0.384000 + 18 3.911033 0.384000 + 19 7.410824 0.384000 + 20 7.410825 0.384000 + 21 9.172464 0.384000 + 22 9.172465 0.384000 + 23 12.574279 0.000000 + 24 14.274370 0.000000 + 25 14.493255 0.000000 + 26 14.493255 0.000000 + 27 16.251893 0.000000 + 28 16.251894 0.000000 + 29 17.844439 0.000000 + 30 18.759174 0.000000 + 31 20.336374 0.000000 + 32 20.472713 0.000000 + + 9/10 kpoint (Cartesian) = 0.149346 0.149346 0.199128 (435 pws) + 1 -92.236543 0.384000 + 2 -92.235650 0.384000 + 3 -92.235637 0.384000 + 4 -92.235462 0.384000 + 5 -53.737992 0.384000 + 6 -53.737233 0.384000 + 7 -53.737229 0.384000 + 8 -53.734734 0.384000 + 9 -53.726637 0.384000 + 10 -53.724635 0.384000 + 11 -53.724630 0.384000 + 12 -53.721992 0.384000 + 13 -53.721825 0.384000 + 14 -53.721544 0.384000 + 15 -53.721537 0.384000 + 16 -53.719648 0.384000 + 17 3.196875 0.384000 + 18 4.977041 0.384000 + 19 4.977042 0.384000 + 20 6.729254 0.384000 + 21 8.484584 0.384000 + 22 10.202440 0.384000 + 23 10.202441 0.384000 + 24 11.916308 0.000000 + 25 15.535224 0.000000 + 26 17.157411 0.000000 + 27 17.157412 0.000000 + 28 18.789796 0.000000 + 29 18.862608 0.000000 + 30 18.862608 0.000000 + 31 19.719142 0.000000 + 32 21.614901 0.000000 + + 10/10 kpoint (Cartesian) = 0.149346 0.149346 0.149346 (440 pws) + 1 -92.235916 0.128000 + 2 -92.235896 0.128000 + 3 -92.235896 0.128000 + 4 -92.235504 0.128000 + 5 -53.740072 0.128000 + 6 -53.740072 0.128000 + 7 -53.740067 0.128000 + 8 -53.738727 0.128000 + 9 -53.722116 0.128000 + 10 -53.722105 0.128000 + 11 -53.722105 0.128000 + 12 -53.721267 0.128000 + 13 -53.721267 0.128000 + 14 -53.721261 0.128000 + 15 -53.720370 0.128000 + 16 -53.720370 0.128000 + 17 4.268631 0.128000 + 18 6.031200 0.128000 + 19 6.031201 0.128000 + 20 6.031201 0.128000 + 21 7.805649 0.128000 + 22 7.805651 0.128000 + 23 7.805651 0.128000 + 24 9.534034 0.128000 + 25 19.766834 0.000000 + 26 19.766836 0.000000 + 27 19.766836 0.000000 + 28 20.672343 0.000000 + 29 20.672343 0.000000 + 30 20.672345 0.000000 + 31 22.262819 0.000000 + 32 22.262819 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +1.778809 -0.000000 -0.000000 + -0.000000 +1.778809 +0.000000 + -0.000000 +0.000000 +1.778809 + TOTAL-PRESSURE: +1.778809 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.008762816084 +2.008762816084 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.008762816084 +0.000000000000 +2.008762816084 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.008762816084 +2.008762816084 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +448.292704610273 + Volume (A^3)) = +66.430045660819 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.050000000000 -0.000000000000 -0.000000000000 + -0.000000000000 +4.050000000000 +0.000000000000 + -0.000000000000 +0.000000000000 +4.050000000000 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.246913580247 +0.000000000000 +0.000000000000 + +0.000000000000 +0.246913580247 -0.000000000000 + +0.000000000000 -0.000000000000 +0.246913580247 + DONE : SETUP UNITCELL Time : 13.817367205000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.050000000000 -0.000000000000 -0.000000000000 + -0.000000000000 +4.050000000000 +0.000000000000 + -0.000000000000 +0.000000000000 +4.050000000000 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.653540721340 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 13.853626616000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.197530864198 0.000000000000 0.000000000000 0.096000000000 + 3 0.148148148148 0.000000000000 0.000000000000 0.096000000000 + 4 0.197530864198 0.197530864198 0.000000000000 0.192000000000 + 5 0.197530864198 0.148148148148 0.000000000000 0.384000000000 + 6 0.148148148148 0.148148148148 0.000000000000 0.192000000000 + 7 0.197530864198 0.197530864198 0.197530864198 0.128000000000 + 8 0.197530864198 0.197530864198 0.148148148148 0.384000000000 + 9 0.148148148148 0.148148148148 0.197530864198 0.384000000000 + 10 0.148148148148 0.148148148148 0.148148148148 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 13.854066818000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 13.858826457000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 13.880988142000 (SEC) + + + ------------------------------------------- + RELAX CELL : 6 + RELAX IONS : 1 (in total: 6) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 6 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.007816 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000018 + + Density error is 0.027896734205 + Error Threshold = 0.000017763400 + + Energy Rydberg eV + E_KohnSham -553.648572773211 -7532.775279283326 + E_Harris -553.659720811899 -7532.926956131018 + E_Fermi +0.805247631710 +10.955956092260 + + PW ALGORITHM --------------- ION= 6 ELEC= 2-------------------------------- + + Density error is 0.011607735984 + Error Threshold = 0.000063401669 + + Energy Rydberg eV + E_KohnSham -553.640228583907 -7532.661750763607 + E_Harris -553.649064421658 -7532.781968503627 + E_Fermi +0.806093255768 +10.967461397811 + + PW ALGORITHM --------------- ION= 6 ELEC= 3-------------------------------- + + Density error is 0.000550614892 + Error Threshold = 0.000026381218 + + Energy Rydberg eV + E_KohnSham -553.643267007942 -7532.703090643419 + E_Harris -553.643706432680 -7532.709069323708 + E_Fermi +0.807893571875 +10.991955955069 + + PW ALGORITHM --------------- ION= 6 ELEC= 4-------------------------------- + + Density error is 0.000141865951 + Error Threshold = 0.000001251397 + + Energy Rydberg eV + E_KohnSham -553.643374255861 -7532.704549826215 + E_Harris -553.643472753717 -7532.705889958302 + E_Fermi +0.807245582080 +10.983139601620 + + PW ALGORITHM --------------- ION= 6 ELEC= 5-------------------------------- + + Density error is 0.000001589180 + Error Threshold = 0.000000322423 + + Energy Rydberg eV + E_KohnSham -553.643388976861 -7532.704750115705 + E_Harris -553.643389439281 -7532.704756407244 + E_Fermi +0.807353054369 +10.984601837119 + + PW ALGORITHM --------------- ION= 6 ELEC= 6-------------------------------- + + Density error is 0.000000038398 + Error Threshold = 0.000000003612 + + Energy Rydberg eV + E_KohnSham -553.643393371689 -7532.704809910405 + E_Harris -553.643393397187 -7532.704810257320 + E_band -144.143105327703 -1961.167559870912 + E_one_elec -339.476929310869 -4618.820578171031 + E_Hartree +138.379532218063 +1882.750124740231 + E_xc -62.599531018912 -851.710313984951 + E_Ewald -289.946417172172 -3944.923388226588 + E_demet -0.000048087799 -0.000654268066 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.807362330372 +10.984728043614 + + charge density convergence is achieved + final etot is -7532.704809910405 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.599215 0.016000 + 2 -92.594742 0.016000 + 3 -92.594616 0.016000 + 4 -92.594616 0.016000 + 5 -54.092316 0.016000 + 6 -54.092316 0.016000 + 7 -54.092316 0.016000 + 8 -54.080114 0.016000 + 9 -54.080114 0.016000 + 10 -54.080114 0.016000 + 11 -54.080093 0.016000 + 12 -54.080093 0.016000 + 13 -54.080093 0.016000 + 14 -54.071633 0.016000 + 15 -54.071633 0.016000 + 16 -54.071633 0.016000 + 17 -0.226592 0.016000 + 18 7.953454 0.016000 + 19 7.953454 0.016000 + 20 7.953454 0.016000 + 21 9.280613 0.016000 + 22 9.280613 0.016000 + 23 9.280628 0.016000 + 24 16.191527 0.000000 + 25 16.191527 0.000000 + 26 16.191527 0.000000 + 27 16.427238 0.000000 + 28 16.427238 0.000000 + 29 16.427238 0.000000 + 30 16.427249 0.000000 + 31 16.427249 0.000000 + 32 16.427249 0.000000 + + 2/10 kpoint (Cartesian) = 0.197531 0.000000 0.000000 (439 pws) + 1 -92.598496 0.096000 + 2 -92.594768 0.096000 + 3 -92.593843 0.096000 + 4 -92.593763 0.096000 + 5 -54.091149 0.096000 + 6 -54.091149 0.096000 + 7 -54.090372 0.096000 + 8 -54.081268 0.096000 + 9 -54.081268 0.096000 + 10 -54.080139 0.096000 + 11 -54.080118 0.096000 + 12 -54.079294 0.096000 + 13 -54.079294 0.096000 + 14 -54.073639 0.096000 + 15 -54.072441 0.096000 + 16 -54.072441 0.096000 + 17 0.134433 0.096000 + 18 5.426232 0.096000 + 19 8.285379 0.096000 + 20 8.285379 0.096000 + 21 9.627783 0.096000 + 22 9.627793 0.096000 + 23 12.437826 0.000000 + 24 13.289052 0.000000 + 25 13.289052 0.000000 + 26 14.709007 0.000000 + 27 14.709017 0.000000 + 28 16.548183 0.000000 + 29 16.737588 0.000000 + 30 16.737588 0.000000 + 31 20.002314 0.000000 + 32 20.002314 0.000000 + + 3/10 kpoint (Cartesian) = 0.148148 0.000000 0.000000 (438 pws) + 1 -92.597121 0.096000 + 2 -92.594284 0.096000 + 3 -92.594084 0.096000 + 4 -92.594020 0.096000 + 5 -54.088093 0.096000 + 6 -54.088093 0.096000 + 7 -54.085250 0.096000 + 8 -54.084319 0.096000 + 9 -54.084319 0.096000 + 10 -54.080181 0.096000 + 11 -54.080160 0.096000 + 12 -54.078859 0.096000 + 13 -54.077175 0.096000 + 14 -54.077175 0.096000 + 15 -54.074557 0.096000 + 16 -54.074557 0.096000 + 17 1.211747 0.096000 + 18 2.987935 0.096000 + 19 9.282560 0.096000 + 20 9.282560 0.096000 + 21 10.616712 0.096000 + 22 10.616722 0.096000 + 23 10.948966 0.092972 + 24 10.948966 0.092972 + 25 12.542238 0.000000 + 26 12.542247 0.000000 + 27 16.759497 0.000000 + 28 17.613770 0.000000 + 29 17.669476 0.000000 + 30 17.669476 0.000000 + 31 19.222721 0.000000 + 32 19.222721 0.000000 + + 4/10 kpoint (Cartesian) = 0.197531 0.197531 0.000000 (440 pws) + 1 -92.599226 0.192000 + 2 -92.594655 0.192000 + 3 -92.594569 0.192000 + 4 -92.593031 0.192000 + 5 -54.090015 0.192000 + 6 -54.089826 0.192000 + 7 -54.089816 0.192000 + 8 -54.083208 0.192000 + 9 -54.080435 0.192000 + 10 -54.080414 0.192000 + 11 -54.079084 0.192000 + 12 -54.079074 0.192000 + 13 -54.079001 0.192000 + 14 -54.076364 0.192000 + 15 -54.073283 0.192000 + 16 -54.072150 0.192000 + 17 0.494461 0.192000 + 18 5.772506 0.192000 + 19 5.772510 0.192000 + 20 8.617520 0.192000 + 21 9.934795 0.192000 + 22 10.953412 0.182053 + 23 12.755509 0.000000 + 24 12.755514 0.000000 + 25 13.623714 0.000000 + 26 13.623720 0.000000 + 27 15.049611 0.000000 + 28 15.049612 0.000000 + 29 17.052225 0.000000 + 30 18.616308 0.000000 + 31 18.659706 0.000000 + 32 19.676131 0.000000 + + 5/10 kpoint (Cartesian) = 0.197531 0.148148 0.000000 (440 pws) + 1 -92.596653 0.384000 + 2 -92.595295 0.384000 + 3 -92.594524 0.384000 + 4 -92.594426 0.384000 + 5 -54.088242 0.384000 + 6 -54.087050 0.384000 + 7 -54.086164 0.384000 + 8 -54.085879 0.384000 + 9 -54.083386 0.384000 + 10 -54.081174 0.384000 + 11 -54.078630 0.384000 + 12 -54.078437 0.384000 + 13 -54.078216 0.384000 + 14 -54.076482 0.384000 + 15 -54.075488 0.384000 + 16 -54.073685 0.384000 + 17 1.568961 0.384000 + 18 3.340642 0.384000 + 19 6.806356 0.384000 + 20 8.506467 0.384000 + 21 9.615344 0.384000 + 22 11.067321 0.000003 + 23 11.282699 0.000000 + 24 12.682081 0.000000 + 25 13.914692 0.000000 + 26 14.627004 0.000000 + 27 15.474550 0.000000 + 28 15.929218 0.000000 + 29 16.295473 0.000000 + 30 17.154306 0.000000 + 31 17.562092 0.000000 + 32 21.315071 0.000000 + + 6/10 kpoint (Cartesian) = 0.148148 0.148148 0.000000 (435 pws) + 1 -92.595210 0.192000 + 2 -92.595105 0.192000 + 3 -92.594961 0.192000 + 4 -92.594302 0.192000 + 5 -54.087437 0.192000 + 6 -54.087429 0.192000 + 7 -54.087410 0.192000 + 8 -54.084818 0.192000 + 9 -54.084318 0.192000 + 10 -54.080954 0.192000 + 11 -54.080933 0.192000 + 12 -54.077927 0.192000 + 13 -54.076412 0.192000 + 14 -54.075789 0.192000 + 15 -54.075764 0.192000 + 16 -54.073794 0.192000 + 17 2.635222 0.192000 + 18 4.393754 0.192000 + 19 4.393759 0.192000 + 20 6.130723 0.192000 + 21 10.615020 0.192000 + 22 12.095919 0.000000 + 23 12.284565 0.000000 + 24 12.284570 0.000000 + 25 13.766448 0.000000 + 26 13.766451 0.000000 + 27 13.955834 0.000000 + 28 15.413881 0.000000 + 29 18.075730 0.000000 + 30 18.075734 0.000000 + 31 18.930776 0.000000 + 32 20.814852 0.000000 + + 7/10 kpoint (Cartesian) = 0.197531 0.197531 0.197531 (439 pws) + 1 -92.597539 0.128000 + 2 -92.594302 0.128000 + 3 -92.594177 0.128000 + 4 -92.594177 0.128000 + 5 -54.089693 0.128000 + 6 -54.089693 0.128000 + 7 -54.089675 0.128000 + 8 -54.081335 0.128000 + 9 -54.081301 0.128000 + 10 -54.081301 0.128000 + 11 -54.079122 0.128000 + 12 -54.078352 0.128000 + 13 -54.078352 0.128000 + 14 -54.078336 0.128000 + 15 -54.072803 0.128000 + 16 -54.072803 0.128000 + 17 0.853560 0.128000 + 18 6.117887 0.128000 + 19 6.117887 0.128000 + 20 6.117893 0.128000 + 21 11.208658 0.000000 + 22 11.208658 0.000000 + 23 11.208663 0.000000 + 24 13.143569 0.000000 + 25 13.143569 0.000000 + 26 13.143577 0.000000 + 27 16.207988 0.000000 + 28 17.363422 0.000000 + 29 17.363431 0.000000 + 30 17.363431 0.000000 + 31 19.000563 0.000000 + 32 19.000565 0.000000 + + 8/10 kpoint (Cartesian) = 0.197531 0.197531 0.148148 (439 pws) + 1 -92.596055 0.384000 + 2 -92.595734 0.384000 + 3 -92.593717 0.384000 + 4 -92.593636 0.384000 + 5 -54.089466 0.384000 + 6 -54.089452 0.384000 + 7 -54.087693 0.384000 + 8 -54.083754 0.384000 + 9 -54.082225 0.384000 + 10 -54.082198 0.384000 + 11 -54.077717 0.384000 + 12 -54.077707 0.384000 + 13 -54.077456 0.384000 + 14 -54.076632 0.384000 + 15 -54.074514 0.384000 + 16 -54.074109 0.384000 + 17 1.925279 0.384000 + 18 3.692547 0.384000 + 19 7.145974 0.384000 + 20 7.145978 0.384000 + 21 8.873960 0.384000 + 22 8.873963 0.384000 + 23 12.231229 0.000000 + 24 13.905811 0.000000 + 25 14.116795 0.000000 + 26 14.116801 0.000000 + 27 15.817346 0.000000 + 28 15.817351 0.000000 + 29 17.419296 0.000000 + 30 18.298091 0.000000 + 31 19.856401 0.000000 + 32 19.996927 0.000000 + + 9/10 kpoint (Cartesian) = 0.148148 0.148148 0.197531 (435 pws) + 1 -92.595570 0.384000 + 2 -92.594766 0.384000 + 3 -92.594668 0.384000 + 4 -92.594570 0.384000 + 5 -54.090565 0.384000 + 6 -54.089885 0.384000 + 7 -54.089869 0.384000 + 8 -54.087623 0.384000 + 9 -54.080344 0.384000 + 10 -54.078543 0.384000 + 11 -54.078531 0.384000 + 12 -54.076161 0.384000 + 13 -54.076005 0.384000 + 14 -54.075764 0.384000 + 15 -54.075740 0.384000 + 16 -54.074043 0.384000 + 17 2.988916 0.384000 + 18 4.743197 0.384000 + 19 4.743202 0.384000 + 20 6.473109 0.384000 + 21 8.194539 0.384000 + 22 9.890977 0.384000 + 23 9.890981 0.384000 + 24 11.580470 0.000000 + 25 15.134061 0.000000 + 26 16.736680 0.000000 + 27 16.736684 0.000000 + 28 18.337915 0.000000 + 29 18.398883 0.000000 + 30 18.398887 0.000000 + 31 19.244228 0.000000 + 32 21.120569 0.000000 + + 10/10 kpoint (Cartesian) = 0.148148 0.148148 0.148148 (440 pws) + 1 -92.595108 0.128000 + 2 -92.594973 0.128000 + 3 -92.594973 0.128000 + 4 -92.594426 0.128000 + 5 -54.092438 0.128000 + 6 -54.092438 0.128000 + 7 -54.092421 0.128000 + 8 -54.091219 0.128000 + 9 -54.076286 0.128000 + 10 -54.076252 0.128000 + 11 -54.076252 0.128000 + 12 -54.075510 0.128000 + 13 -54.075510 0.128000 + 14 -54.075494 0.128000 + 15 -54.074695 0.128000 + 16 -54.074695 0.128000 + 17 4.044927 0.128000 + 18 5.784356 0.128000 + 19 5.784356 0.128000 + 20 5.784363 0.128000 + 21 7.524308 0.128000 + 22 7.524308 0.128000 + 23 7.524314 0.128000 + 24 9.230489 0.128000 + 25 19.306690 0.000000 + 26 19.306690 0.000000 + 27 19.306698 0.000000 + 28 20.185591 0.000000 + 29 20.185601 0.000000 + 30 20.185601 0.000000 + 31 21.751681 0.000000 + 32 21.751681 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -20.268208 -0.000000 +0.000000 + -0.000000 -20.268208 +0.000000 + +0.000000 +0.000000 -20.268208 + TOTAL-PRESSURE: -20.268208 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 -0.000000000000 +2.025000000000 +2.025000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.025000000000 +0.000000000000 +2.025000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.025000000000 +2.025000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.445617056009 + Volume (A^3)) = +64.970859577422 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020126419749 -0.000000000000 -0.000000000000 + -0.000000000000 +4.020126419749 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020126419749 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248748396341 +0.000000000000 +0.000000000000 + +0.000000000000 +0.248748396341 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248748396341 + DONE : SETUP UNITCELL Time : 16.373134345000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020126419749 -0.000000000000 -0.000000000000 + -0.000000000000 +4.020126419749 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020126419749 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.523324803942 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 16.409696534000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198998717073 0.000000000000 0.000000000000 0.096000000000 + 3 0.149249037805 0.000000000000 0.000000000000 0.096000000000 + 4 0.198998717073 0.198998717073 0.000000000000 0.192000000000 + 5 0.198998717073 0.149249037805 0.000000000000 0.384000000000 + 6 0.149249037805 0.149249037805 0.000000000000 0.192000000000 + 7 0.198998717073 0.198998717073 0.198998717073 0.128000000000 + 8 0.198998717073 0.198998717073 0.149249037805 0.384000000000 + 9 0.149249037805 0.149249037805 0.198998717073 0.384000000000 + 10 0.149249037805 0.149249037805 0.149249037805 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 16.409905260000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 16.414697500000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 16.436808865000 (SEC) + + + ------------------------------------------- + RELAX CELL : 7 + RELAX IONS : 1 (in total: 7) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 7 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.006986 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000016 + + Density error is 0.023771719305 + Error Threshold = 0.000015877389 + + Energy Rydberg eV + E_KohnSham -553.648492608350 -7532.774188584444 + E_Harris -553.657994483777 -7532.903468231937 + E_Fermi +0.833794733624 +11.344359339684 + + PW ALGORITHM --------------- ION= 7 ELEC= 2-------------------------------- + + Density error is 0.009877941295 + Error Threshold = 0.000054026635 + + Energy Rydberg eV + E_KohnSham -553.641399448242 -7532.677681190142 + E_Harris -553.648909942436 -7532.779866705982 + E_Fermi +0.832492484033 +11.326641325030 + + PW ALGORITHM --------------- ION= 7 ELEC= 3-------------------------------- + + Density error is 0.000455995418 + Error Threshold = 0.000022449867 + + Energy Rydberg eV + E_KohnSham -553.643981059547 -7532.712805813916 + E_Harris -553.644342824901 -7532.717727884071 + E_Fermi +0.830189194282 +11.295303460266 + + PW ALGORITHM --------------- ION= 7 ELEC= 4-------------------------------- + + Density error is 0.000138752841 + Error Threshold = 0.000001036353 + + Energy Rydberg eV + E_KohnSham -553.644065754902 -7532.713958153337 + E_Harris -553.644161055358 -7532.715254782558 + E_Fermi +0.830943175267 +11.305561897841 + + PW ALGORITHM --------------- ION= 7 ELEC= 5-------------------------------- + + Density error is 0.000003061618 + Error Threshold = 0.000000315347 + + Energy Rydberg eV + E_KohnSham -553.644077880811 -7532.714123134794 + E_Harris -553.644079309303 -7532.714142570426 + E_Fermi +0.830779570344 +11.303335938671 + + PW ALGORITHM --------------- ION= 7 ELEC= 6-------------------------------- + + Density error is 0.000000037383 + Error Threshold = 0.000000006958 + + Energy Rydberg eV + E_KohnSham -553.644082656558 -7532.714188112172 + E_Harris -553.644082681060 -7532.714188445535 + E_band -143.168413160991 -1947.906192607673 + E_one_elec -336.113457637328 -4573.058198349276 + E_Hartree +137.222373446804 +1867.006171960438 + E_xc -62.651946278675 -852.423460179872 + E_Ewald -292.101010494176 -3974.238134278594 + E_demet -0.000041693184 -0.000567264870 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830764164344 +11.303126329290 + + charge density convergence is achieved + final etot is -7532.714188112172 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.270272 0.016000 + 2 -92.265418 0.016000 + 3 -92.265404 0.016000 + 4 -92.265404 0.016000 + 5 -53.768979 0.016000 + 6 -53.768979 0.016000 + 7 -53.768979 0.016000 + 8 -53.755527 0.016000 + 9 -53.755527 0.016000 + 10 -53.755527 0.016000 + 11 -53.755525 0.016000 + 12 -53.755525 0.016000 + 13 -53.755525 0.016000 + 14 -53.746228 0.016000 + 15 -53.746228 0.016000 + 16 -53.746228 0.016000 + 17 -0.081912 0.016000 + 18 8.197912 0.016000 + 19 8.197912 0.016000 + 20 8.197912 0.016000 + 21 9.576211 0.016000 + 22 9.576211 0.016000 + 23 9.576213 0.016000 + 24 16.497625 0.000000 + 25 16.497625 0.000000 + 26 16.497625 0.000000 + 27 16.830100 0.000000 + 28 16.830100 0.000000 + 29 16.830100 0.000000 + 30 16.830101 0.000000 + 31 16.830101 0.000000 + 32 16.830101 0.000000 + + 2/10 kpoint (Cartesian) = 0.198999 0.000000 0.000000 (439 pws) + 1 -92.269564 0.096000 + 2 -92.265597 0.096000 + 3 -92.264683 0.096000 + 4 -92.264674 0.096000 + 5 -53.767693 0.096000 + 6 -53.767693 0.096000 + 7 -53.766842 0.096000 + 8 -53.756809 0.096000 + 9 -53.756809 0.096000 + 10 -53.755556 0.096000 + 11 -53.755554 0.096000 + 12 -53.754637 0.096000 + 13 -53.754637 0.096000 + 14 -53.748436 0.096000 + 15 -53.747115 0.096000 + 16 -53.747115 0.096000 + 17 0.284467 0.096000 + 18 5.649842 0.096000 + 19 8.533952 0.096000 + 20 8.533952 0.096000 + 21 9.925790 0.096000 + 22 9.925791 0.096000 + 23 12.761222 0.000000 + 24 13.600890 0.000000 + 25 13.600890 0.000000 + 26 15.106979 0.000000 + 27 15.106980 0.000000 + 28 16.859721 0.000000 + 29 17.143750 0.000000 + 30 17.143750 0.000000 + 31 20.409790 0.000000 + 32 20.409790 0.000000 + + 3/10 kpoint (Cartesian) = 0.149249 0.000000 0.000000 (438 pws) + 1 -92.268147 0.096000 + 2 -92.265402 0.096000 + 3 -92.264909 0.096000 + 4 -92.264900 0.096000 + 5 -53.764327 0.096000 + 6 -53.764327 0.096000 + 7 -53.761211 0.096000 + 8 -53.760170 0.096000 + 9 -53.760170 0.096000 + 10 -53.755603 0.096000 + 11 -53.755602 0.096000 + 12 -53.754180 0.096000 + 13 -53.752311 0.096000 + 14 -53.752311 0.096000 + 15 -53.749438 0.096000 + 16 -53.749438 0.096000 + 17 1.377529 0.096000 + 18 3.178907 0.096000 + 19 9.543578 0.096000 + 20 9.543578 0.096000 + 21 10.908329 0.096000 + 22 10.908330 0.096000 + 23 11.231056 0.095991 + 24 11.231056 0.095991 + 25 12.935875 0.000000 + 26 12.935876 0.000000 + 27 17.136892 0.000000 + 28 17.941612 0.000000 + 29 18.085647 0.000000 + 30 18.085647 0.000000 + 31 19.655528 0.000000 + 32 19.655528 0.000000 + + 4/10 kpoint (Cartesian) = 0.198999 0.198999 0.000000 (440 pws) + 1 -92.270111 0.192000 + 2 -92.265462 0.192000 + 3 -92.265453 0.192000 + 4 -92.264023 0.192000 + 5 -53.766445 0.192000 + 6 -53.766235 0.192000 + 7 -53.766234 0.192000 + 8 -53.758947 0.192000 + 9 -53.755883 0.192000 + 10 -53.755881 0.192000 + 11 -53.754401 0.192000 + 12 -53.754401 0.192000 + 13 -53.754314 0.192000 + 14 -53.751435 0.192000 + 15 -53.748039 0.192000 + 16 -53.746792 0.192000 + 17 0.649803 0.192000 + 18 6.000602 0.192000 + 19 6.000603 0.192000 + 20 8.870232 0.192000 + 21 10.220439 0.192000 + 22 11.276504 0.176017 + 23 13.076476 0.000000 + 24 13.076477 0.000000 + 25 13.940209 0.000000 + 26 13.940209 0.000000 + 27 15.456835 0.000000 + 28 15.456836 0.000000 + 29 17.462303 0.000000 + 30 19.002697 0.000000 + 31 19.071088 0.000000 + 32 20.121500 0.000000 + + 5/10 kpoint (Cartesian) = 0.198999 0.149249 0.000000 (440 pws) + 1 -92.267683 0.384000 + 2 -92.266256 0.384000 + 3 -92.265319 0.384000 + 4 -92.265294 0.384000 + 5 -53.764494 0.384000 + 6 -53.763178 0.384000 + 7 -53.762215 0.384000 + 8 -53.761891 0.384000 + 9 -53.759144 0.384000 + 10 -53.756728 0.384000 + 11 -53.753907 0.384000 + 12 -53.753694 0.384000 + 13 -53.753457 0.384000 + 14 -53.751549 0.384000 + 15 -53.750461 0.384000 + 16 -53.748477 0.384000 + 17 1.739896 0.384000 + 18 3.536519 0.384000 + 19 7.047390 0.384000 + 20 8.765443 0.384000 + 21 9.880583 0.384000 + 22 11.400396 0.000000 + 23 11.569163 0.000000 + 24 13.007711 0.000000 + 25 14.307023 0.000000 + 26 14.957473 0.000000 + 27 15.863111 0.000000 + 28 16.310543 0.000000 + 29 16.649255 0.000000 + 30 17.569326 0.000000 + 31 17.981291 0.000000 + 32 21.738456 0.000000 + + 6/10 kpoint (Cartesian) = 0.149249 0.149249 0.000000 (435 pws) + 1 -92.266090 0.192000 + 2 -92.266053 0.192000 + 3 -92.266046 0.192000 + 4 -92.265228 0.192000 + 5 -53.763602 0.192000 + 6 -53.763600 0.192000 + 7 -53.763600 0.192000 + 8 -53.760737 0.192000 + 9 -53.760172 0.192000 + 10 -53.756459 0.192000 + 11 -53.756458 0.192000 + 12 -53.753142 0.192000 + 13 -53.751466 0.192000 + 14 -53.750771 0.192000 + 15 -53.750769 0.192000 + 16 -53.748593 0.192000 + 17 2.821307 0.192000 + 18 4.604002 0.192000 + 19 4.604002 0.192000 + 20 6.363557 0.192000 + 21 10.893050 0.192000 + 22 12.442968 0.000000 + 23 12.584244 0.000000 + 24 12.584244 0.000000 + 25 14.134126 0.000000 + 26 14.134127 0.000000 + 27 14.277818 0.000000 + 28 15.806681 0.000000 + 29 18.495082 0.000000 + 30 18.495082 0.000000 + 31 19.363690 0.000000 + 32 21.263831 0.000000 + + 7/10 kpoint (Cartesian) = 0.198999 0.198999 0.198999 (439 pws) + 1 -92.268585 0.128000 + 2 -92.265128 0.128000 + 3 -92.265115 0.128000 + 4 -92.265115 0.128000 + 5 -53.766087 0.128000 + 6 -53.766087 0.128000 + 7 -53.766086 0.128000 + 8 -53.756863 0.128000 + 9 -53.756861 0.128000 + 10 -53.756861 0.128000 + 11 -53.754471 0.128000 + 12 -53.753595 0.128000 + 13 -53.753595 0.128000 + 14 -53.753594 0.128000 + 15 -53.747509 0.128000 + 16 -53.747509 0.128000 + 17 1.014153 0.128000 + 18 6.350302 0.128000 + 19 6.350302 0.128000 + 20 6.350302 0.128000 + 21 11.505860 0.000000 + 22 11.505860 0.000000 + 23 11.505861 0.000000 + 24 13.487006 0.000000 + 25 13.487006 0.000000 + 26 13.487007 0.000000 + 27 16.577532 0.000000 + 28 17.776860 0.000000 + 29 17.776861 0.000000 + 30 17.776861 0.000000 + 31 19.418098 0.000000 + 32 19.418098 0.000000 + + 8/10 kpoint (Cartesian) = 0.198999 0.198999 0.149249 (439 pws) + 1 -92.267116 0.384000 + 2 -92.266618 0.384000 + 3 -92.264658 0.384000 + 4 -92.264649 0.384000 + 5 -53.765836 0.384000 + 6 -53.765835 0.384000 + 7 -53.763898 0.384000 + 8 -53.759568 0.384000 + 9 -53.757853 0.384000 + 10 -53.757851 0.384000 + 11 -53.752897 0.384000 + 12 -53.752896 0.384000 + 13 -53.752621 0.384000 + 14 -53.751712 0.384000 + 15 -53.749388 0.384000 + 16 -53.748943 0.384000 + 17 2.101321 0.384000 + 18 3.893271 0.384000 + 19 7.389345 0.384000 + 20 7.389345 0.384000 + 21 9.148211 0.384000 + 22 9.148211 0.384000 + 23 12.546456 0.000000 + 24 14.244484 0.000000 + 25 14.462798 0.000000 + 26 14.462799 0.000000 + 27 16.216509 0.000000 + 28 16.216510 0.000000 + 29 17.810083 0.000000 + 30 18.721760 0.000000 + 31 20.297460 0.000000 + 32 20.433978 0.000000 + + 9/10 kpoint (Cartesian) = 0.149249 0.149249 0.198999 (435 pws) + 1 -92.266569 0.384000 + 2 -92.265678 0.384000 + 3 -92.265669 0.384000 + 4 -92.265497 0.384000 + 5 -53.767057 0.384000 + 6 -53.766302 0.384000 + 7 -53.766301 0.384000 + 8 -53.763825 0.384000 + 9 -53.755797 0.384000 + 10 -53.753810 0.384000 + 11 -53.753809 0.384000 + 12 -53.751191 0.384000 + 13 -53.751025 0.384000 + 14 -53.750744 0.384000 + 15 -53.750742 0.384000 + 16 -53.748866 0.384000 + 17 3.179963 0.384000 + 18 4.958043 0.384000 + 19 4.958044 0.384000 + 20 6.708480 0.384000 + 21 8.461000 0.384000 + 22 10.177153 0.384000 + 23 10.177154 0.384000 + 24 11.889057 0.000000 + 25 15.502711 0.000000 + 26 17.123363 0.000000 + 27 17.123364 0.000000 + 28 18.753179 0.000000 + 29 18.824928 0.000000 + 30 18.824929 0.000000 + 31 19.680627 0.000000 + 32 21.574713 0.000000 + + 10/10 kpoint (Cartesian) = 0.149249 0.149249 0.149249 (440 pws) + 1 -92.265945 0.128000 + 2 -92.265932 0.128000 + 3 -92.265932 0.128000 + 4 -92.265524 0.128000 + 5 -53.769117 0.128000 + 6 -53.769117 0.128000 + 7 -53.769116 0.128000 + 8 -53.767784 0.128000 + 9 -53.751308 0.128000 + 10 -53.751306 0.128000 + 11 -53.751306 0.128000 + 12 -53.750470 0.128000 + 13 -53.750470 0.128000 + 14 -53.750469 0.128000 + 15 -53.749582 0.128000 + 16 -53.749582 0.128000 + 17 4.250452 0.128000 + 18 6.011177 0.128000 + 19 6.011177 0.128000 + 20 6.011178 0.128000 + 21 7.782764 0.128000 + 22 7.782764 0.128000 + 23 7.782765 0.128000 + 24 9.509380 0.128000 + 25 19.729645 0.000000 + 26 19.729645 0.000000 + 27 19.729646 0.000000 + 28 20.632909 0.000000 + 29 20.632910 0.000000 + 30 20.632910 0.000000 + 31 22.221577 0.000000 + 32 22.221577 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.145920 +0.000000 +0.000000 + +0.000000 +0.145920 -0.000000 + +0.000000 -0.000000 +0.145920 + TOTAL-PRESSURE: +0.145920 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 -0.000000000000 +2.010063209874 +2.010063209874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010063209874 +0.000000000000 +2.010063209874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010063209874 +2.010063209874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +439.297113998753 + Volume (A^3)) = +65.097038255336 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.022727207330 +0.000000000000 +0.000000000000 + +0.000000000000 +4.022727207330 +0.000000000000 + +0.000000000000 +0.000000000000 +4.022727207330 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248587574663 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248587574663 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248587574663 + DONE : SETUP UNITCELL Time : 18.914383003000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.022727207330 +0.000000000000 +0.000000000000 + +0.000000000000 +4.022727207330 +0.000000000000 + +0.000000000000 +0.000000000000 +4.022727207330 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.534661374183 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 18.950869052000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198870059730 0.000000000000 0.000000000000 0.096000000000 + 3 0.149152544798 0.000000000000 0.000000000000 0.096000000000 + 4 0.198870059730 0.198870059730 0.000000000000 0.192000000000 + 5 0.198870059730 0.149152544798 0.000000000000 0.384000000000 + 6 0.149152544798 0.149152544798 0.000000000000 0.192000000000 + 7 0.198870059730 0.198870059730 0.198870059730 0.128000000000 + 8 0.198870059730 0.198870059730 0.149152544798 0.384000000000 + 9 0.149152544798 0.149152544798 0.198870059730 0.384000000000 + 10 0.149152544798 0.149152544798 0.149152544798 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 18.951084394000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 18.955888834000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 18.978026284000 (SEC) + + + ------------------------------------------- + RELAX CELL : 8 + RELAX IONS : 1 (in total: 8) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 8 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000051 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000179202990 + Error Threshold = 0.000000116486 + + Energy Rydberg eV + E_KohnSham -553.644109668250 -7532.714555625095 + E_Harris -553.644181244187 -7532.715529465677 + E_Fermi +0.828403986705 +11.271014465107 + + PW ALGORITHM --------------- ION= 8 ELEC= 2-------------------------------- + + Density error is 0.000074522373 + Error Threshold = 0.000000407280 + + Energy Rydberg eV + E_KohnSham -553.644056152884 -7532.713827511183 + E_Harris -553.644112814504 -7532.714598432072 + E_Fermi +0.828517046416 +11.272552721387 + + PW ALGORITHM --------------- ION= 8 ELEC= 3-------------------------------- + + Density error is 0.000003458066 + Error Threshold = 0.000000169369 + + Energy Rydberg eV + E_KohnSham -553.644075588424 -7532.714091945270 + E_Harris -553.644078356314 -7532.714129604346 + E_Fermi +0.828716848123 +11.275271163079 + + PW ALGORITHM --------------- ION= 8 ELEC= 4-------------------------------- + + Density error is 0.000000857003 + Error Threshold = 0.000000007859 + + Energy Rydberg eV + E_KohnSham -553.644076259968 -7532.714101082093 + E_Harris -553.644076864290 -7532.714109304317 + E_Fermi +0.828653565337 +11.274410156604 + + PW ALGORITHM --------------- ION= 8 ELEC= 5-------------------------------- + + Density error is 0.000000003075 + Error Threshold = 0.000000001948 + + Energy Rydberg eV + E_KohnSham -553.644076358933 -7532.714102428587 + E_Harris -553.644076361181 -7532.714102459167 + E_band -143.252570648681 -1949.051213969617 + E_one_elec -336.408659303977 -4577.074623074799 + E_Hartree +137.324273869782 +1868.392598341550 + E_xc -62.647488836757 -852.362813571284 + E_Ewald -291.912160333660 -3971.668696027361 + E_demet -0.000041754322 -0.000568096693 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.828666898083 +11.274591557914 + + charge density convergence is achieved + final etot is -7532.714102428587 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.298070 0.016000 + 2 -92.293236 0.016000 + 3 -92.293236 0.016000 + 4 -92.293236 0.016000 + 5 -53.796890 0.016000 + 6 -53.796890 0.016000 + 7 -53.796890 0.016000 + 8 -53.783549 0.016000 + 9 -53.783549 0.016000 + 10 -53.783549 0.016000 + 11 -53.783548 0.016000 + 12 -53.783548 0.016000 + 13 -53.783548 0.016000 + 14 -53.774326 0.016000 + 15 -53.774326 0.016000 + 16 -53.774326 0.016000 + 17 -0.094683 0.016000 + 18 8.176356 0.016000 + 19 8.176356 0.016000 + 20 8.176356 0.016000 + 21 9.550264 0.016000 + 22 9.550264 0.016000 + 23 9.550264 0.016000 + 24 16.470649 0.000000 + 25 16.470649 0.000000 + 26 16.470649 0.000000 + 27 16.794633 0.000000 + 28 16.794633 0.000000 + 29 16.794633 0.000000 + 30 16.794633 0.000000 + 31 16.794633 0.000000 + 32 16.794633 0.000000 + + 2/10 kpoint (Cartesian) = 0.198870 0.000000 0.000000 (439 pws) + 1 -92.297362 0.096000 + 2 -92.293417 0.096000 + 3 -92.292496 0.096000 + 4 -92.292496 0.096000 + 5 -53.795615 0.096000 + 6 -53.795615 0.096000 + 7 -53.794770 0.096000 + 8 -53.784821 0.096000 + 9 -53.784821 0.096000 + 10 -53.783578 0.096000 + 11 -53.783577 0.096000 + 12 -53.782667 0.096000 + 13 -53.782667 0.096000 + 14 -53.776515 0.096000 + 15 -53.775205 0.096000 + 16 -53.775205 0.096000 + 17 0.271226 0.096000 + 18 5.630146 0.096000 + 19 8.512035 0.096000 + 20 8.512035 0.096000 + 21 9.899647 0.096000 + 22 9.899647 0.096000 + 23 12.732813 0.000000 + 24 13.573439 0.000000 + 25 13.573439 0.000000 + 26 15.071891 0.000000 + 27 15.071891 0.000000 + 28 16.832267 0.000000 + 29 17.107995 0.000000 + 30 17.107995 0.000000 + 31 20.373888 0.000000 + 32 20.373888 0.000000 + + 3/10 kpoint (Cartesian) = 0.149153 0.000000 0.000000 (438 pws) + 1 -92.295949 0.096000 + 2 -92.293197 0.096000 + 3 -92.292725 0.096000 + 4 -92.292724 0.096000 + 5 -53.792277 0.096000 + 6 -53.792277 0.096000 + 7 -53.789185 0.096000 + 8 -53.788154 0.096000 + 9 -53.788154 0.096000 + 10 -53.783625 0.096000 + 11 -53.783624 0.096000 + 12 -53.782212 0.096000 + 13 -53.780359 0.096000 + 14 -53.780359 0.096000 + 15 -53.777509 0.096000 + 16 -53.777509 0.096000 + 17 1.362906 0.096000 + 18 3.162074 0.096000 + 19 9.520571 0.096000 + 20 9.520571 0.096000 + 21 10.882827 0.096000 + 22 10.882827 0.096000 + 23 11.206204 0.095982 + 24 11.206204 0.095982 + 25 12.901070 0.000000 + 26 12.901070 0.000000 + 27 17.103792 0.000000 + 28 17.912724 0.000000 + 29 18.049020 0.000000 + 30 18.049020 0.000000 + 31 19.617454 0.000000 + 32 19.617454 0.000000 + + 4/10 kpoint (Cartesian) = 0.198870 0.198870 0.000000 (440 pws) + 1 -92.297924 0.192000 + 2 -92.293276 0.192000 + 3 -92.293276 0.192000 + 4 -92.291831 0.192000 + 5 -53.794377 0.192000 + 6 -53.794168 0.192000 + 7 -53.794168 0.192000 + 8 -53.786942 0.192000 + 9 -53.783902 0.192000 + 10 -53.783901 0.192000 + 11 -53.782433 0.192000 + 12 -53.782433 0.192000 + 13 -53.782347 0.192000 + 14 -53.779490 0.192000 + 15 -53.776122 0.192000 + 16 -53.774886 0.192000 + 17 0.636097 0.192000 + 18 5.980515 0.192000 + 19 5.980515 0.192000 + 20 8.847952 0.192000 + 21 10.195460 0.192000 + 22 11.247957 0.176036 + 23 13.048311 0.000000 + 24 13.048311 0.000000 + 25 13.912349 0.000000 + 26 13.912349 0.000000 + 27 15.420917 0.000000 + 28 15.420917 0.000000 + 29 17.426208 0.000000 + 30 18.968708 0.000000 + 31 19.034808 0.000000 + 32 20.082356 0.000000 + + 5/10 kpoint (Cartesian) = 0.198870 0.149153 0.000000 (440 pws) + 1 -92.295485 0.384000 + 2 -92.294064 0.384000 + 3 -92.293140 0.384000 + 4 -92.293114 0.384000 + 5 -53.792442 0.384000 + 6 -53.791137 0.384000 + 7 -53.790181 0.384000 + 8 -53.789860 0.384000 + 9 -53.787136 0.384000 + 10 -53.784739 0.384000 + 11 -53.781943 0.384000 + 12 -53.781732 0.384000 + 13 -53.781496 0.384000 + 14 -53.779604 0.384000 + 15 -53.778524 0.384000 + 16 -53.776556 0.384000 + 17 1.724821 0.384000 + 18 3.519256 0.384000 + 19 7.026174 0.384000 + 20 8.742677 0.384000 + 21 9.857206 0.384000 + 22 11.371109 0.000000 + 23 11.543927 0.000000 + 24 12.979219 0.000000 + 25 14.272304 0.000000 + 26 14.928386 0.000000 + 27 15.828846 0.000000 + 28 16.277127 0.000000 + 29 16.618122 0.000000 + 30 17.532707 0.000000 + 31 17.944445 0.000000 + 32 21.701163 0.000000 + + 6/10 kpoint (Cartesian) = 0.149153 0.149153 0.000000 (435 pws) + 1 -92.293885 0.192000 + 2 -92.293864 0.192000 + 3 -92.293864 0.192000 + 4 -92.293041 0.192000 + 5 -53.791556 0.192000 + 6 -53.791555 0.192000 + 7 -53.791555 0.192000 + 8 -53.788715 0.192000 + 9 -53.788156 0.192000 + 10 -53.784473 0.192000 + 11 -53.784473 0.192000 + 12 -53.781184 0.192000 + 13 -53.779522 0.192000 + 14 -53.778832 0.192000 + 15 -53.778831 0.192000 + 16 -53.776672 0.192000 + 17 2.804903 0.192000 + 18 4.585481 0.192000 + 19 4.585481 0.192000 + 20 6.343062 0.192000 + 21 10.868552 0.192000 + 22 12.412448 0.000000 + 23 12.557849 0.000000 + 24 12.557849 0.000000 + 25 14.101815 0.000000 + 26 14.101815 0.000000 + 27 14.249468 0.000000 + 28 15.772149 0.000000 + 29 18.458146 0.000000 + 30 18.458146 0.000000 + 31 19.325607 0.000000 + 32 21.224239 0.000000 + + 7/10 kpoint (Cartesian) = 0.198870 0.198870 0.198870 (439 pws) + 1 -92.296385 0.128000 + 2 -92.292935 0.128000 + 3 -92.292934 0.128000 + 4 -92.292934 0.128000 + 5 -53.794021 0.128000 + 6 -53.794021 0.128000 + 7 -53.794021 0.128000 + 8 -53.784874 0.128000 + 9 -53.784873 0.128000 + 10 -53.784873 0.128000 + 11 -53.782501 0.128000 + 12 -53.781634 0.128000 + 13 -53.781634 0.128000 + 14 -53.781633 0.128000 + 15 -53.775597 0.128000 + 16 -53.775597 0.128000 + 17 0.999986 0.128000 + 18 6.329838 0.128000 + 19 6.329838 0.128000 + 20 6.329838 0.128000 + 21 11.479725 0.000000 + 22 11.479725 0.000000 + 23 11.479725 0.000000 + 24 13.456793 0.000000 + 25 13.456794 0.000000 + 26 13.456794 0.000000 + 27 16.545028 0.000000 + 28 17.740473 0.000000 + 29 17.740473 0.000000 + 30 17.740473 0.000000 + 31 19.381269 0.000000 + 32 19.381269 0.000000 + + 8/10 kpoint (Cartesian) = 0.198870 0.198870 0.149153 (439 pws) + 1 -92.294915 0.384000 + 2 -92.294433 0.384000 + 3 -92.292462 0.384000 + 4 -92.292462 0.384000 + 5 -53.793772 0.384000 + 6 -53.793772 0.384000 + 7 -53.791850 0.384000 + 8 -53.787555 0.384000 + 9 -53.785856 0.384000 + 10 -53.785855 0.384000 + 11 -53.780941 0.384000 + 12 -53.780941 0.384000 + 13 -53.780667 0.384000 + 14 -53.779766 0.384000 + 15 -53.777460 0.384000 + 16 -53.777019 0.384000 + 17 2.085798 0.384000 + 18 3.875584 0.384000 + 19 7.367940 0.384000 + 20 7.367940 0.384000 + 21 9.124048 0.384000 + 22 9.124048 0.384000 + 23 12.518718 0.000000 + 24 14.214686 0.000000 + 25 14.432422 0.000000 + 26 14.432422 0.000000 + 27 16.181280 0.000000 + 28 16.181281 0.000000 + 29 17.775805 0.000000 + 30 18.684483 0.000000 + 31 20.258673 0.000000 + 32 20.395379 0.000000 + + 9/10 kpoint (Cartesian) = 0.149153 0.149153 0.198870 (435 pws) + 1 -92.294374 0.384000 + 2 -92.293483 0.384000 + 3 -92.293482 0.384000 + 4 -92.293311 0.384000 + 5 -53.794983 0.384000 + 6 -53.794234 0.384000 + 7 -53.794233 0.384000 + 8 -53.791777 0.384000 + 9 -53.783817 0.384000 + 10 -53.781846 0.384000 + 11 -53.781845 0.384000 + 12 -53.779249 0.384000 + 13 -53.779084 0.384000 + 14 -53.778805 0.384000 + 15 -53.778805 0.384000 + 16 -53.776943 0.384000 + 17 3.163124 0.384000 + 18 4.939122 0.384000 + 19 4.939122 0.384000 + 20 6.687779 0.384000 + 21 8.437509 0.384000 + 22 10.151954 0.384000 + 23 10.151954 0.384000 + 24 11.861894 0.000000 + 25 15.470298 0.000000 + 26 17.089408 0.000000 + 27 17.089408 0.000000 + 28 18.716673 0.000000 + 29 18.787388 0.000000 + 30 18.787388 0.000000 + 31 19.642246 0.000000 + 32 21.534656 0.000000 + + 10/10 kpoint (Cartesian) = 0.149153 0.149153 0.149153 (440 pws) + 1 -92.293749 0.128000 + 2 -92.293748 0.128000 + 3 -92.293748 0.128000 + 4 -92.293322 0.128000 + 5 -53.797026 0.128000 + 6 -53.797026 0.128000 + 7 -53.797025 0.128000 + 8 -53.795704 0.128000 + 9 -53.779364 0.128000 + 10 -53.779363 0.128000 + 11 -53.779363 0.128000 + 12 -53.778534 0.128000 + 13 -53.778534 0.128000 + 14 -53.778534 0.128000 + 15 -53.777653 0.128000 + 16 -53.777653 0.128000 + 17 4.232346 0.128000 + 18 5.991226 0.128000 + 19 5.991226 0.128000 + 20 5.991226 0.128000 + 21 7.759971 0.128000 + 22 7.759971 0.128000 + 23 7.759971 0.128000 + 24 9.484815 0.128000 + 25 19.692544 0.000000 + 26 19.692544 0.000000 + 27 19.692544 0.000000 + 28 20.593599 0.000000 + 29 20.593599 0.000000 + 30 20.593600 0.000000 + 31 22.180430 0.000000 + 32 22.180430 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -1.154639 -0.000000 -0.000000 + -0.000000 -1.154639 +0.000000 + -0.000000 +0.000000 -1.154639 + TOTAL-PRESSURE: -1.154639 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.011363603665 +2.011363603665 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.011363603665 +0.000000000000 +2.011363603665 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.011363603665 +2.011363603665 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.541043454909 + Volume (A^3)) = +64.985000293902 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020418054822 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020418054822 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020418054822 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248730352507 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248730352507 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248730352507 + DONE : SETUP UNITCELL Time : 21.045615670000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020418054822 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020418054822 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020418054822 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524596011755 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 21.081999012000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198984282005 0.000000000000 0.000000000000 0.096000000000 + 3 0.149238211504 0.000000000000 0.000000000000 0.096000000000 + 4 0.198984282005 0.198984282005 0.000000000000 0.192000000000 + 5 0.198984282005 0.149238211504 0.000000000000 0.384000000000 + 6 0.149238211504 0.149238211504 0.000000000000 0.192000000000 + 7 0.198984282005 0.198984282005 0.198984282005 0.128000000000 + 8 0.198984282005 0.198984282005 0.149238211504 0.384000000000 + 9 0.149238211504 0.149238211504 0.198984282005 0.384000000000 + 10 0.149238211504 0.149238211504 0.149238211504 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 21.082217281000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 21.087023206000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 21.109146316000 (SEC) + + + ------------------------------------------- + RELAX CELL : 9 + RELAX IONS : 1 (in total: 9) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 9 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000042 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000144771928 + Error Threshold = 0.000000094795 + + Energy Rydberg eV + E_KohnSham -553.644109376244 -7532.714551652143 + E_Harris -553.644167207071 -7532.715338480914 + E_Fermi +0.830767018157 +11.303165157401 + + PW ALGORITHM --------------- ION= 9 ELEC= 2-------------------------------- + + Density error is 0.000060188399 + Error Threshold = 0.000000329027 + + Energy Rydberg eV + E_KohnSham -553.644066155184 -7532.713963599451 + E_Harris -553.644111917935 -7532.714586233629 + E_Fermi +0.830665016197 +11.301777349539 + + PW ALGORITHM --------------- ION= 9 ELEC= 3-------------------------------- + + Density error is 0.000002784163 + Error Threshold = 0.000000136792 + + Energy Rydberg eV + E_KohnSham -553.644081860803 -7532.714177285359 + E_Harris -553.644084080834 -7532.714207490441 + E_Fermi +0.830484863708 +11.299326249180 + + PW ALGORITHM --------------- ION= 9 ELEC= 4-------------------------------- + + Density error is 0.000000759626 + Error Threshold = 0.000000006328 + + Energy Rydberg eV + E_KohnSham -553.644082382296 -7532.714184380645 + E_Harris -553.644082919982 -7532.714191696232 + E_Fermi +0.830542737584 +11.300113663657 + + PW ALGORITHM --------------- ION= 9 ELEC= 5-------------------------------- + + Density error is 0.000000003194 + Error Threshold = 0.000000001726 + + Energy Rydberg eV + E_KohnSham -553.644082469340 -7532.714185564939 + E_Harris -553.644082471699 -7532.714185597026 + E_band -143.176563372134 -1948.017081919117 + E_one_elec -336.144805637561 -4573.484709773357 + E_Hartree +137.231676952057 +1867.132752643246 + E_xc -62.651090158964 -852.411812073641 + E_Ewald -292.079821926657 -3973.949849027876 + E_demet -0.000041698214 -0.000567333310 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830529769086 +11.299937218188 + + charge density convergence is achieved + final etot is -7532.714185564939 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.272483 0.016000 + 2 -92.267623 0.016000 + 3 -92.267622 0.016000 + 4 -92.267622 0.016000 + 5 -53.771686 0.016000 + 6 -53.771686 0.016000 + 7 -53.771686 0.016000 + 8 -53.758245 0.016000 + 9 -53.758245 0.016000 + 10 -53.758245 0.016000 + 11 -53.758244 0.016000 + 12 -53.758244 0.016000 + 13 -53.758244 0.016000 + 14 -53.748955 0.016000 + 15 -53.748955 0.016000 + 16 -53.748955 0.016000 + 17 -0.083336 0.016000 + 18 8.195502 0.016000 + 19 8.195502 0.016000 + 20 8.195502 0.016000 + 21 9.573312 0.016000 + 22 9.573312 0.016000 + 23 9.573312 0.016000 + 24 16.494578 0.000000 + 25 16.494578 0.000000 + 26 16.494578 0.000000 + 27 16.826141 0.000000 + 28 16.826141 0.000000 + 29 16.826141 0.000000 + 30 16.826141 0.000000 + 31 16.826141 0.000000 + 32 16.826141 0.000000 + + 2/10 kpoint (Cartesian) = 0.198984 0.000000 0.000000 (439 pws) + 1 -92.271775 0.096000 + 2 -92.267810 0.096000 + 3 -92.266892 0.096000 + 4 -92.266892 0.096000 + 5 -53.770401 0.096000 + 6 -53.770401 0.096000 + 7 -53.769550 0.096000 + 8 -53.759527 0.096000 + 9 -53.759527 0.096000 + 10 -53.758274 0.096000 + 11 -53.758273 0.096000 + 12 -53.757357 0.096000 + 13 -53.757357 0.096000 + 14 -53.751161 0.096000 + 15 -53.749841 0.096000 + 16 -53.749841 0.096000 + 17 0.282990 0.096000 + 18 5.647642 0.096000 + 19 8.531501 0.096000 + 20 8.531501 0.096000 + 21 9.922869 0.096000 + 22 9.922869 0.096000 + 23 12.758043 0.000000 + 24 13.597811 0.000000 + 25 13.597811 0.000000 + 26 15.103064 0.000000 + 27 15.103064 0.000000 + 28 16.856620 0.000000 + 29 17.139758 0.000000 + 30 17.139758 0.000000 + 31 20.405760 0.000000 + 32 20.405760 0.000000 + + 3/10 kpoint (Cartesian) = 0.149238 0.000000 0.000000 (438 pws) + 1 -92.270359 0.096000 + 2 -92.267613 0.096000 + 3 -92.267118 0.096000 + 4 -92.267118 0.096000 + 5 -53.767038 0.096000 + 6 -53.767038 0.096000 + 7 -53.763925 0.096000 + 8 -53.762884 0.096000 + 9 -53.762884 0.096000 + 10 -53.758321 0.096000 + 11 -53.758321 0.096000 + 12 -53.756900 0.096000 + 13 -53.755032 0.096000 + 14 -53.755032 0.096000 + 15 -53.752162 0.096000 + 16 -53.752162 0.096000 + 17 1.375897 0.096000 + 18 3.177028 0.096000 + 19 9.541003 0.096000 + 20 9.541003 0.096000 + 21 10.905476 0.096000 + 22 10.905476 0.096000 + 23 11.228272 0.095991 + 24 11.228272 0.095991 + 25 12.931995 0.000000 + 26 12.931996 0.000000 + 27 17.133184 0.000000 + 28 17.938350 0.000000 + 29 18.081554 0.000000 + 30 18.081554 0.000000 + 31 19.651270 0.000000 + 32 19.651270 0.000000 + + 4/10 kpoint (Cartesian) = 0.198984 0.198984 0.000000 (440 pws) + 1 -92.272324 0.192000 + 2 -92.267671 0.192000 + 3 -92.267670 0.192000 + 4 -92.266235 0.192000 + 5 -53.769154 0.192000 + 6 -53.768944 0.192000 + 7 -53.768944 0.192000 + 8 -53.761663 0.192000 + 9 -53.758601 0.192000 + 10 -53.758600 0.192000 + 11 -53.757121 0.192000 + 12 -53.757121 0.192000 + 13 -53.757034 0.192000 + 14 -53.754158 0.192000 + 15 -53.750765 0.192000 + 16 -53.749519 0.192000 + 17 0.648274 0.192000 + 18 5.998358 0.192000 + 19 5.998358 0.192000 + 20 8.867739 0.192000 + 21 10.217645 0.192000 + 22 11.273314 0.176019 + 23 13.073324 0.000000 + 24 13.073324 0.000000 + 25 13.937084 0.000000 + 26 13.937084 0.000000 + 27 15.452828 0.000000 + 28 15.452828 0.000000 + 29 17.458272 0.000000 + 30 18.998882 0.000000 + 31 19.067019 0.000000 + 32 20.117122 0.000000 + + 5/10 kpoint (Cartesian) = 0.198984 0.149238 0.000000 (440 pws) + 1 -92.269895 0.384000 + 2 -92.268468 0.384000 + 3 -92.267531 0.384000 + 4 -92.267508 0.384000 + 5 -53.767205 0.384000 + 6 -53.765890 0.384000 + 7 -53.764928 0.384000 + 8 -53.764604 0.384000 + 9 -53.761859 0.384000 + 10 -53.759446 0.384000 + 11 -53.756628 0.384000 + 12 -53.756414 0.384000 + 13 -53.756177 0.384000 + 14 -53.754271 0.384000 + 15 -53.753184 0.384000 + 16 -53.751202 0.384000 + 17 1.738214 0.384000 + 18 3.534592 0.384000 + 19 7.045020 0.384000 + 20 8.762897 0.384000 + 21 9.877966 0.384000 + 22 11.397126 0.000000 + 23 11.566335 0.000000 + 24 13.004524 0.000000 + 25 14.303148 0.000000 + 26 14.954210 0.000000 + 27 15.859281 0.000000 + 28 16.306806 0.000000 + 29 16.645761 0.000000 + 30 17.565232 0.000000 + 31 17.977173 0.000000 + 32 21.734267 0.000000 + + 6/10 kpoint (Cartesian) = 0.149238 0.149238 0.000000 (435 pws) + 1 -92.268300 0.192000 + 2 -92.268263 0.192000 + 3 -92.268262 0.192000 + 4 -92.267441 0.192000 + 5 -53.766313 0.192000 + 6 -53.766312 0.192000 + 7 -53.766312 0.192000 + 8 -53.763451 0.192000 + 9 -53.762886 0.192000 + 10 -53.759177 0.192000 + 11 -53.759176 0.192000 + 12 -53.755863 0.192000 + 13 -53.754189 0.192000 + 14 -53.753493 0.192000 + 15 -53.753492 0.192000 + 16 -53.751318 0.192000 + 17 2.819476 0.192000 + 18 4.601934 0.192000 + 19 4.601934 0.192000 + 20 6.361267 0.192000 + 21 10.890306 0.192000 + 22 12.439559 0.000000 + 23 12.581285 0.000000 + 24 12.581286 0.000000 + 25 14.130517 0.000000 + 26 14.130517 0.000000 + 27 14.274638 0.000000 + 28 15.802824 0.000000 + 29 18.490950 0.000000 + 30 18.490950 0.000000 + 31 19.359432 0.000000 + 32 21.259394 0.000000 + + 7/10 kpoint (Cartesian) = 0.198984 0.198984 0.198984 (439 pws) + 1 -92.270796 0.128000 + 2 -92.267333 0.128000 + 3 -92.267332 0.128000 + 4 -92.267332 0.128000 + 5 -53.768796 0.128000 + 6 -53.768796 0.128000 + 7 -53.768795 0.128000 + 8 -53.759580 0.128000 + 9 -53.759579 0.128000 + 10 -53.759579 0.128000 + 11 -53.757191 0.128000 + 12 -53.756316 0.128000 + 13 -53.756316 0.128000 + 14 -53.756315 0.128000 + 15 -53.750235 0.128000 + 16 -53.750235 0.128000 + 17 1.012573 0.128000 + 18 6.348016 0.128000 + 19 6.348016 0.128000 + 20 6.348016 0.128000 + 21 11.502935 0.000000 + 22 11.502935 0.000000 + 23 11.502935 0.000000 + 24 13.483628 0.000000 + 25 13.483628 0.000000 + 26 13.483628 0.000000 + 27 16.573890 0.000000 + 28 17.772796 0.000000 + 29 17.772796 0.000000 + 30 17.772796 0.000000 + 31 19.413968 0.000000 + 32 19.413968 0.000000 + + 8/10 kpoint (Cartesian) = 0.198984 0.198984 0.149238 (439 pws) + 1 -92.269327 0.384000 + 2 -92.268831 0.384000 + 3 -92.266866 0.384000 + 4 -92.266865 0.384000 + 5 -53.768545 0.384000 + 6 -53.768545 0.384000 + 7 -53.766610 0.384000 + 8 -53.762283 0.384000 + 9 -53.760569 0.384000 + 10 -53.760568 0.384000 + 11 -53.755618 0.384000 + 12 -53.755618 0.384000 + 13 -53.755342 0.384000 + 14 -53.754435 0.384000 + 15 -53.752112 0.384000 + 16 -53.751667 0.384000 + 17 2.099589 0.384000 + 18 3.891297 0.384000 + 19 7.386953 0.384000 + 20 7.386953 0.384000 + 21 9.145510 0.384000 + 22 9.145510 0.384000 + 23 12.543351 0.000000 + 24 14.241147 0.000000 + 25 14.459398 0.000000 + 26 14.459399 0.000000 + 27 16.212573 0.000000 + 28 16.212573 0.000000 + 29 17.806244 0.000000 + 30 18.717594 0.000000 + 31 20.293121 0.000000 + 32 20.429652 0.000000 + + 9/10 kpoint (Cartesian) = 0.149238 0.149238 0.198984 (435 pws) + 1 -92.268780 0.384000 + 2 -92.267886 0.384000 + 3 -92.267885 0.384000 + 4 -92.267710 0.384000 + 5 -53.769765 0.384000 + 6 -53.769011 0.384000 + 7 -53.769010 0.384000 + 8 -53.766536 0.384000 + 9 -53.758516 0.384000 + 10 -53.756530 0.384000 + 11 -53.756529 0.384000 + 12 -53.753913 0.384000 + 13 -53.753748 0.384000 + 14 -53.753467 0.384000 + 15 -53.753466 0.384000 + 16 -53.751591 0.384000 + 17 3.178084 0.384000 + 18 4.955931 0.384000 + 19 4.955931 0.384000 + 20 6.706167 0.384000 + 21 8.458375 0.384000 + 22 10.174335 0.384000 + 23 10.174335 0.384000 + 24 11.886017 0.000000 + 25 15.499084 0.000000 + 26 17.119563 0.000000 + 27 17.119563 0.000000 + 28 18.749094 0.000000 + 29 18.820729 0.000000 + 30 18.820729 0.000000 + 31 19.676336 0.000000 + 32 21.570224 0.000000 + + 10/10 kpoint (Cartesian) = 0.149238 0.149238 0.149238 (440 pws) + 1 -92.268149 0.128000 + 2 -92.268148 0.128000 + 3 -92.268148 0.128000 + 4 -92.267735 0.128000 + 5 -53.771823 0.128000 + 6 -53.771823 0.128000 + 7 -53.771823 0.128000 + 8 -53.770492 0.128000 + 9 -53.754030 0.128000 + 10 -53.754029 0.128000 + 11 -53.754029 0.128000 + 12 -53.753193 0.128000 + 13 -53.753193 0.128000 + 14 -53.753193 0.128000 + 15 -53.752306 0.128000 + 16 -53.752306 0.128000 + 17 4.248430 0.128000 + 18 6.008948 0.128000 + 19 6.008948 0.128000 + 20 6.008949 0.128000 + 21 7.780217 0.128000 + 22 7.780217 0.128000 + 23 7.780217 0.128000 + 24 9.506633 0.128000 + 25 19.725491 0.000000 + 26 19.725491 0.000000 + 27 19.725491 0.000000 + 28 20.628512 0.000000 + 29 20.628512 0.000000 + 30 20.628513 0.000000 + 31 22.216973 0.000000 + 32 22.216973 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -1.184538 -0.000000 -0.000000 + -0.000000 -1.184538 +0.000000 + -0.000000 +0.000000 -1.184538 + TOTAL-PRESSURE: -1.184538 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010209027411 +2.010209027411 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010209027411 +0.000000000000 +2.010209027411 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010209027411 +2.010209027411 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.455119616854 + Volume (A^3)) = +64.972267709975 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020155462666 -0.000000000000 -0.000000000000 + -0.000000000000 +4.020155462666 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020155462666 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248746599301 +0.000000000000 +0.000000000000 + +0.000000000000 +0.248746599301 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248746599301 + DONE : SETUP UNITCELL Time : 23.183629949000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020155462666 -0.000000000000 -0.000000000000 + -0.000000000000 +4.020155462666 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020155462666 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.523451399085 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 23.220004190000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198997279441 0.000000000000 0.000000000000 0.096000000000 + 3 0.149247959581 0.000000000000 0.000000000000 0.096000000000 + 4 0.198997279441 0.198997279441 0.000000000000 0.192000000000 + 5 0.198997279441 0.149247959581 0.000000000000 0.384000000000 + 6 0.149247959581 0.149247959581 0.000000000000 0.192000000000 + 7 0.198997279441 0.198997279441 0.198997279441 0.128000000000 + 8 0.198997279441 0.198997279441 0.149247959581 0.384000000000 + 9 0.149247959581 0.149247959581 0.198997279441 0.384000000000 + 10 0.149247959581 0.149247959581 0.149247959581 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 23.220309602000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 23.225094280000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 23.247196669000 (SEC) + + + ------------------------------------------- + RELAX CELL : 10 + RELAX IONS : 1 (in total: 10) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 10 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000001587284 + Error Threshold = 0.000000001006 + + Energy Rydberg eV + E_KohnSham -553.644082956983 -7532.714192199659 + E_Harris -553.644083591475 -7532.714200832366 + E_Fermi +0.830767019452 +11.303165175023 + + PW ALGORITHM --------------- ION= 10 ELEC= 2-------------------------------- + + Density error is 0.000000659476 + Error Threshold = 0.000000003607 + + Energy Rydberg eV + E_KohnSham -553.644082483424 -7532.714185756554 + E_Harris -553.644082985086 -7532.714192582019 + E_Fermi +0.830756379304 +11.303020408385 + + PW ALGORITHM --------------- ION= 10 ELEC= 3-------------------------------- + + Density error is 0.000000030386 + Error Threshold = 0.000000001499 + + Energy Rydberg eV + E_KohnSham -553.644082655060 -7532.714188091780 + E_Harris -553.644082679695 -7532.714188426965 + E_band -143.170110621811 -1947.929287746959 + E_one_elec -336.117004465826 -4573.106455426682 + E_Hartree +137.223815550976 +1867.025792794283 + E_xc -62.651951785388 -852.423535102554 + E_Ewald -292.098900260960 -3974.209423082740 + E_demet -0.000041693861 -0.000567274086 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830737617645 +11.302765142911 + + charge density convergence is achieved + final etot is -7532.714188091780 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.270807 0.016000 + 2 -92.265944 0.016000 + 3 -92.265943 0.016000 + 4 -92.265943 0.016000 + 5 -53.769633 0.016000 + 6 -53.769633 0.016000 + 7 -53.769633 0.016000 + 8 -53.756181 0.016000 + 9 -53.756181 0.016000 + 10 -53.756181 0.016000 + 11 -53.756180 0.016000 + 12 -53.756180 0.016000 + 13 -53.756180 0.016000 + 14 -53.746884 0.016000 + 15 -53.746884 0.016000 + 16 -53.746884 0.016000 + 17 -0.082076 0.016000 + 18 8.197646 0.016000 + 19 8.197646 0.016000 + 20 8.197646 0.016000 + 21 9.575894 0.016000 + 22 9.575894 0.016000 + 23 9.575894 0.016000 + 24 16.497305 0.000000 + 25 16.497305 0.000000 + 26 16.497305 0.000000 + 27 16.829658 0.000000 + 28 16.829658 0.000000 + 29 16.829658 0.000000 + 30 16.829658 0.000000 + 31 16.829658 0.000000 + 32 16.829658 0.000000 + + 2/10 kpoint (Cartesian) = 0.198997 0.000000 0.000000 (439 pws) + 1 -92.270099 0.096000 + 2 -92.266132 0.096000 + 3 -92.265214 0.096000 + 4 -92.265213 0.096000 + 5 -53.768347 0.096000 + 6 -53.768347 0.096000 + 7 -53.767496 0.096000 + 8 -53.757464 0.096000 + 9 -53.757464 0.096000 + 10 -53.756210 0.096000 + 11 -53.756210 0.096000 + 12 -53.755292 0.096000 + 13 -53.755292 0.096000 + 14 -53.749091 0.096000 + 15 -53.747771 0.096000 + 16 -53.747771 0.096000 + 17 0.284297 0.096000 + 18 5.649597 0.096000 + 19 8.533681 0.096000 + 20 8.533681 0.096000 + 21 9.925472 0.096000 + 22 9.925472 0.096000 + 23 12.760876 0.000000 + 24 13.600554 0.000000 + 25 13.600554 0.000000 + 26 15.106539 0.000000 + 27 15.106539 0.000000 + 28 16.859396 0.000000 + 29 17.143304 0.000000 + 30 17.143304 0.000000 + 31 20.409352 0.000000 + 32 20.409352 0.000000 + + 3/10 kpoint (Cartesian) = 0.149248 0.000000 0.000000 (438 pws) + 1 -92.268682 0.096000 + 2 -92.265937 0.096000 + 3 -92.265440 0.096000 + 4 -92.265439 0.096000 + 5 -53.764981 0.096000 + 6 -53.764981 0.096000 + 7 -53.761865 0.096000 + 8 -53.760824 0.096000 + 9 -53.760824 0.096000 + 10 -53.756258 0.096000 + 11 -53.756257 0.096000 + 12 -53.754835 0.096000 + 13 -53.752966 0.096000 + 14 -53.752966 0.096000 + 15 -53.750093 0.096000 + 16 -53.750093 0.096000 + 17 1.377343 0.096000 + 18 3.178696 0.096000 + 19 9.543295 0.096000 + 20 9.543295 0.096000 + 21 10.908028 0.096000 + 22 10.908028 0.096000 + 23 11.230751 0.095991 + 24 11.230751 0.095991 + 25 12.935428 0.000000 + 26 12.935428 0.000000 + 27 17.136492 0.000000 + 28 17.941269 0.000000 + 29 18.085190 0.000000 + 30 18.085190 0.000000 + 31 19.655053 0.000000 + 32 19.655053 0.000000 + + 4/10 kpoint (Cartesian) = 0.198997 0.198997 0.000000 (440 pws) + 1 -92.270646 0.192000 + 2 -92.265992 0.192000 + 3 -92.265992 0.192000 + 4 -92.264558 0.192000 + 5 -53.767098 0.192000 + 6 -53.766889 0.192000 + 7 -53.766888 0.192000 + 8 -53.759602 0.192000 + 9 -53.756537 0.192000 + 10 -53.756537 0.192000 + 11 -53.755056 0.192000 + 12 -53.755056 0.192000 + 13 -53.754969 0.192000 + 14 -53.752091 0.192000 + 15 -53.748695 0.192000 + 16 -53.747448 0.192000 + 17 0.649628 0.192000 + 18 6.000353 0.192000 + 19 6.000353 0.192000 + 20 8.869957 0.192000 + 21 10.220141 0.192000 + 22 11.276143 0.176017 + 23 13.076137 0.000000 + 24 13.076137 0.000000 + 25 13.939869 0.000000 + 26 13.939869 0.000000 + 27 15.456383 0.000000 + 28 15.456383 0.000000 + 29 17.461853 0.000000 + 30 19.002282 0.000000 + 31 19.070644 0.000000 + 32 20.121013 0.000000 + + 5/10 kpoint (Cartesian) = 0.198997 0.149248 0.000000 (440 pws) + 1 -92.268218 0.384000 + 2 -92.266791 0.384000 + 3 -92.265853 0.384000 + 4 -92.265830 0.384000 + 5 -53.765148 0.384000 + 6 -53.763832 0.384000 + 7 -53.762869 0.384000 + 8 -53.762545 0.384000 + 9 -53.759798 0.384000 + 10 -53.757383 0.384000 + 11 -53.754562 0.384000 + 12 -53.754349 0.384000 + 13 -53.754112 0.384000 + 14 -53.752204 0.384000 + 15 -53.751116 0.384000 + 16 -53.749132 0.384000 + 17 1.739705 0.384000 + 18 3.536302 0.384000 + 19 7.047128 0.384000 + 20 8.765165 0.384000 + 21 9.880296 0.384000 + 22 11.400033 0.000000 + 23 11.568853 0.000000 + 24 13.007370 0.000000 + 25 14.306581 0.000000 + 26 14.957118 0.000000 + 27 15.862684 0.000000 + 28 16.310136 0.000000 + 29 16.648875 0.000000 + 30 17.568868 0.000000 + 31 17.980834 0.000000 + 32 21.738000 0.000000 + + 6/10 kpoint (Cartesian) = 0.149248 0.149248 0.000000 (435 pws) + 1 -92.266624 0.192000 + 2 -92.266585 0.192000 + 3 -92.266585 0.192000 + 4 -92.265763 0.192000 + 5 -53.764255 0.192000 + 6 -53.764255 0.192000 + 7 -53.764254 0.192000 + 8 -53.761391 0.192000 + 9 -53.760826 0.192000 + 10 -53.757114 0.192000 + 11 -53.757113 0.192000 + 12 -53.753797 0.192000 + 13 -53.752122 0.192000 + 14 -53.751426 0.192000 + 15 -53.751425 0.192000 + 16 -53.749249 0.192000 + 17 2.821100 0.192000 + 18 4.603771 0.192000 + 19 4.603771 0.192000 + 20 6.363303 0.192000 + 21 10.892749 0.192000 + 22 12.442590 0.000000 + 23 12.583921 0.000000 + 24 12.583921 0.000000 + 25 14.133728 0.000000 + 26 14.133728 0.000000 + 27 14.277471 0.000000 + 28 15.806255 0.000000 + 29 18.494623 0.000000 + 30 18.494623 0.000000 + 31 19.363214 0.000000 + 32 21.263348 0.000000 + + 7/10 kpoint (Cartesian) = 0.198997 0.198997 0.198997 (439 pws) + 1 -92.269119 0.128000 + 2 -92.265655 0.128000 + 3 -92.265654 0.128000 + 4 -92.265654 0.128000 + 5 -53.766740 0.128000 + 6 -53.766740 0.128000 + 7 -53.766740 0.128000 + 8 -53.757517 0.128000 + 9 -53.757516 0.128000 + 10 -53.757516 0.128000 + 11 -53.755126 0.128000 + 12 -53.754250 0.128000 + 13 -53.754250 0.128000 + 14 -53.754250 0.128000 + 15 -53.748165 0.128000 + 16 -53.748165 0.128000 + 17 1.013973 0.128000 + 18 6.350048 0.128000 + 19 6.350048 0.128000 + 20 6.350048 0.128000 + 21 11.505541 0.000000 + 22 11.505541 0.000000 + 23 11.505541 0.000000 + 24 13.486634 0.000000 + 25 13.486634 0.000000 + 26 13.486634 0.000000 + 27 16.577133 0.000000 + 28 17.776406 0.000000 + 29 17.776406 0.000000 + 30 17.776406 0.000000 + 31 19.417647 0.000000 + 32 19.417647 0.000000 + + 8/10 kpoint (Cartesian) = 0.198997 0.198997 0.149248 (439 pws) + 1 -92.267650 0.384000 + 2 -92.267153 0.384000 + 3 -92.265189 0.384000 + 4 -92.265188 0.384000 + 5 -53.766489 0.384000 + 6 -53.766489 0.384000 + 7 -53.764552 0.384000 + 8 -53.760222 0.384000 + 9 -53.758507 0.384000 + 10 -53.758506 0.384000 + 11 -53.753552 0.384000 + 12 -53.753552 0.384000 + 13 -53.753276 0.384000 + 14 -53.752368 0.384000 + 15 -53.750044 0.384000 + 16 -53.749598 0.384000 + 17 2.101125 0.384000 + 18 3.893049 0.384000 + 19 7.389082 0.384000 + 20 7.389082 0.384000 + 21 9.147911 0.384000 + 22 9.147911 0.384000 + 23 12.546115 0.000000 + 24 14.244118 0.000000 + 25 14.462429 0.000000 + 26 14.462429 0.000000 + 27 16.216068 0.000000 + 28 16.216069 0.000000 + 29 17.809666 0.000000 + 30 18.721295 0.000000 + 31 20.296976 0.000000 + 32 20.433503 0.000000 + + 9/10 kpoint (Cartesian) = 0.149248 0.149248 0.198997 (435 pws) + 1 -92.267103 0.384000 + 2 -92.266209 0.384000 + 3 -92.266208 0.384000 + 4 -92.266032 0.384000 + 5 -53.767710 0.384000 + 6 -53.766955 0.384000 + 7 -53.766955 0.384000 + 8 -53.764479 0.384000 + 9 -53.756452 0.384000 + 10 -53.754464 0.384000 + 11 -53.754464 0.384000 + 12 -53.751846 0.384000 + 13 -53.751680 0.384000 + 14 -53.751399 0.384000 + 15 -53.751398 0.384000 + 16 -53.749522 0.384000 + 17 3.179751 0.384000 + 18 4.957808 0.384000 + 19 4.957808 0.384000 + 20 6.708225 0.384000 + 21 8.460708 0.384000 + 22 10.176842 0.384000 + 23 10.176842 0.384000 + 24 11.888722 0.000000 + 25 15.502313 0.000000 + 26 17.122949 0.000000 + 27 17.122949 0.000000 + 28 18.752729 0.000000 + 29 18.824461 0.000000 + 30 18.824461 0.000000 + 31 19.680148 0.000000 + 32 21.574223 0.000000 + + 10/10 kpoint (Cartesian) = 0.149248 0.149248 0.149248 (440 pws) + 1 -92.266472 0.128000 + 2 -92.266471 0.128000 + 3 -92.266471 0.128000 + 4 -92.266059 0.128000 + 5 -53.769770 0.128000 + 6 -53.769770 0.128000 + 7 -53.769770 0.128000 + 8 -53.768438 0.128000 + 9 -53.751962 0.128000 + 10 -53.751961 0.128000 + 11 -53.751961 0.128000 + 12 -53.751125 0.128000 + 13 -53.751125 0.128000 + 14 -53.751125 0.128000 + 15 -53.750238 0.128000 + 16 -53.750238 0.128000 + 17 4.250225 0.128000 + 18 6.010931 0.128000 + 19 6.010931 0.128000 + 20 6.010931 0.128000 + 21 7.782480 0.128000 + 22 7.782480 0.128000 + 23 7.782480 0.128000 + 24 9.509076 0.128000 + 25 19.729190 0.000000 + 26 19.729190 0.000000 + 27 19.729190 0.000000 + 28 20.632419 0.000000 + 29 20.632419 0.000000 + 30 20.632419 0.000000 + 31 22.221062 0.000000 + 32 22.221062 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.263918 +0.000000 -0.000000 + +0.000000 +0.263918 +0.000000 + -0.000000 +0.000000 +0.263918 + TOTAL-PRESSURE: +0.263918 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 -0.000000000000 +2.010077731333 +2.010077731333 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010077731333 +0.000000000000 +2.010077731333 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010077731333 +2.010077731333 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.503771441087 + Volume (A^3)) = +64.979477157892 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020304151897 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020304151897 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020304151897 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248737399514 -0.000000000000 +0.000000000000 + -0.000000000000 +0.248737399514 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248737399514 + DONE : SETUP UNITCELL Time : 24.656591007000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020304151897 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020304151897 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020304151897 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524099520415 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 24.692897292000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198989919612 0.000000000000 0.000000000000 0.096000000000 + 3 0.149242439709 0.000000000000 0.000000000000 0.096000000000 + 4 0.198989919612 0.198989919612 0.000000000000 0.192000000000 + 5 0.198989919612 0.149242439709 0.000000000000 0.384000000000 + 6 0.149242439709 0.149242439709 0.000000000000 0.192000000000 + 7 0.198989919612 0.198989919612 0.198989919612 0.128000000000 + 8 0.198989919612 0.198989919612 0.149242439709 0.384000000000 + 9 0.149242439709 0.149242439709 0.198989919612 0.384000000000 + 10 0.149242439709 0.149242439709 0.149242439709 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 24.693250112000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 24.698025844000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 24.720095997000 (SEC) + + + ------------------------------------------- + RELAX CELL : 11 + RELAX IONS : 1 (in total: 11) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 11 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000501973 + Error Threshold = 0.000000000323 + + Energy Rydberg eV + E_KohnSham -553.644082672880 -7532.714188334238 + E_Harris -553.644082872416 -7532.714191049060 + E_Fermi +0.830608679199 +11.301010845358 + + PW ALGORITHM --------------- ION= 11 ELEC= 2-------------------------------- + + Density error is 0.000000208732 + Error Threshold = 0.000000001141 + + Energy Rydberg eV + E_KohnSham -553.644082523931 -7532.714186307687 + E_Harris -553.644082681746 -7532.714188454866 + E_Fermi +0.830614530786 +11.301090460285 + + PW ALGORITHM --------------- ION= 11 ELEC= 3-------------------------------- + + Density error is 0.000000009607 + Error Threshold = 0.000000000474 + + Energy Rydberg eV + E_KohnSham -553.644082577646 -7532.714187038515 + E_Harris -553.644082585457 -7532.714187144783 + E_band -143.171109324548 -1947.942875794786 + E_one_elec -336.132616305595 -4573.318865403798 + E_Hartree +137.228114125231 +1867.084277897430 + E_xc -62.651441593347 -852.416593583714 + E_Ewald -292.088097108018 -3974.062438646369 + E_demet -0.000041695918 -0.000567302064 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830624828291 +11.301230565033 + + charge density convergence is achieved + final etot is -7532.714187038515 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.270221 0.016000 + 2 -92.265359 0.016000 + 3 -92.265359 0.016000 + 4 -92.265359 0.016000 + 5 -53.769824 0.016000 + 6 -53.769824 0.016000 + 7 -53.769824 0.016000 + 8 -53.756377 0.016000 + 9 -53.756377 0.016000 + 10 -53.756377 0.016000 + 11 -53.756377 0.016000 + 12 -53.756377 0.016000 + 13 -53.756377 0.016000 + 14 -53.747084 0.016000 + 15 -53.747084 0.016000 + 16 -53.747084 0.016000 + 17 -0.082753 0.016000 + 18 8.196472 0.016000 + 19 8.196472 0.016000 + 20 8.196472 0.016000 + 21 9.574480 0.016000 + 22 9.574480 0.016000 + 23 9.574480 0.016000 + 24 16.495750 0.000000 + 25 16.495750 0.000000 + 26 16.495750 0.000000 + 27 16.827748 0.000000 + 28 16.827748 0.000000 + 29 16.827748 0.000000 + 30 16.827748 0.000000 + 31 16.827748 0.000000 + 32 16.827748 0.000000 + + 2/10 kpoint (Cartesian) = 0.198990 0.000000 0.000000 (439 pws) + 1 -92.269513 0.096000 + 2 -92.265547 0.096000 + 3 -92.264629 0.096000 + 4 -92.264628 0.096000 + 5 -53.768538 0.096000 + 6 -53.768538 0.096000 + 7 -53.767687 0.096000 + 8 -53.757659 0.096000 + 9 -53.757659 0.096000 + 10 -53.756406 0.096000 + 11 -53.756406 0.096000 + 12 -53.755488 0.096000 + 13 -53.755488 0.096000 + 14 -53.749290 0.096000 + 15 -53.747970 0.096000 + 16 -53.747970 0.096000 + 17 0.283594 0.096000 + 18 5.648532 0.096000 + 19 8.532486 0.096000 + 20 8.532486 0.096000 + 21 9.924044 0.096000 + 22 9.924044 0.096000 + 23 12.759316 0.000000 + 24 13.599035 0.000000 + 25 13.599035 0.000000 + 26 15.104658 0.000000 + 27 15.104659 0.000000 + 28 16.857814 0.000000 + 29 17.141377 0.000000 + 30 17.141377 0.000000 + 31 20.407356 0.000000 + 32 20.407356 0.000000 + + 3/10 kpoint (Cartesian) = 0.149242 0.000000 0.000000 (438 pws) + 1 -92.268096 0.096000 + 2 -92.265351 0.096000 + 3 -92.264855 0.096000 + 4 -92.264854 0.096000 + 5 -53.765174 0.096000 + 6 -53.765174 0.096000 + 7 -53.762059 0.096000 + 8 -53.761019 0.096000 + 9 -53.761019 0.096000 + 10 -53.756453 0.096000 + 11 -53.756453 0.096000 + 12 -53.755032 0.096000 + 13 -53.753163 0.096000 + 14 -53.753163 0.096000 + 15 -53.750291 0.096000 + 16 -53.750291 0.096000 + 17 1.376563 0.096000 + 18 3.177792 0.096000 + 19 9.542036 0.096000 + 20 9.542036 0.096000 + 21 10.906613 0.096000 + 22 10.906613 0.096000 + 23 11.229384 0.095991 + 24 11.229384 0.095991 + 25 12.933588 0.000000 + 26 12.933588 0.000000 + 27 17.134660 0.000000 + 28 17.939607 0.000000 + 29 18.083210 0.000000 + 30 18.083210 0.000000 + 31 19.652987 0.000000 + 32 19.652987 0.000000 + + 4/10 kpoint (Cartesian) = 0.198990 0.198990 0.000000 (440 pws) + 1 -92.270061 0.192000 + 2 -92.265407 0.192000 + 3 -92.265407 0.192000 + 4 -92.263972 0.192000 + 5 -53.767291 0.192000 + 6 -53.767081 0.192000 + 7 -53.767081 0.192000 + 8 -53.759797 0.192000 + 9 -53.756733 0.192000 + 10 -53.756733 0.192000 + 11 -53.755253 0.192000 + 12 -53.755252 0.192000 + 13 -53.755166 0.192000 + 14 -53.752288 0.192000 + 15 -53.748894 0.192000 + 16 -53.747647 0.192000 + 17 0.648899 0.192000 + 18 5.999266 0.192000 + 19 5.999266 0.192000 + 20 8.868741 0.192000 + 21 10.218761 0.192000 + 22 11.274608 0.176018 + 23 13.074582 0.000000 + 24 13.074582 0.000000 + 25 13.938326 0.000000 + 26 13.938326 0.000000 + 27 15.454463 0.000000 + 28 15.454463 0.000000 + 29 17.459906 0.000000 + 30 19.000393 0.000000 + 31 19.068636 0.000000 + 32 20.118886 0.000000 + + 5/10 kpoint (Cartesian) = 0.198990 0.149242 0.000000 (440 pws) + 1 -92.267632 0.384000 + 2 -92.266205 0.384000 + 3 -92.265268 0.384000 + 4 -92.265245 0.384000 + 5 -53.765340 0.384000 + 6 -53.764026 0.384000 + 7 -53.763063 0.384000 + 8 -53.762739 0.384000 + 9 -53.759993 0.384000 + 10 -53.757579 0.384000 + 11 -53.754759 0.384000 + 12 -53.754546 0.384000 + 13 -53.754309 0.384000 + 14 -53.752402 0.384000 + 15 -53.751314 0.384000 + 16 -53.749331 0.384000 + 17 1.738900 0.384000 + 18 3.535375 0.384000 + 19 7.045976 0.384000 + 20 8.763919 0.384000 + 21 9.879015 0.384000 + 22 11.398450 0.000000 + 23 11.567464 0.000000 + 24 13.005797 0.000000 + 25 14.304730 0.000000 + 26 14.955505 0.000000 + 27 15.860829 0.000000 + 28 16.308305 0.000000 + 29 16.647147 0.000000 + 30 17.566886 0.000000 + 31 17.978835 0.000000 + 32 21.735924 0.000000 + + 6/10 kpoint (Cartesian) = 0.149242 0.149242 0.000000 (435 pws) + 1 -92.266037 0.192000 + 2 -92.266000 0.192000 + 3 -92.265999 0.192000 + 4 -92.265178 0.192000 + 5 -53.764448 0.192000 + 6 -53.764448 0.192000 + 7 -53.764447 0.192000 + 8 -53.761585 0.192000 + 9 -53.761021 0.192000 + 10 -53.757309 0.192000 + 11 -53.757309 0.192000 + 12 -53.753994 0.192000 + 13 -53.752319 0.192000 + 14 -53.751623 0.192000 + 15 -53.751623 0.192000 + 16 -53.749448 0.192000 + 17 2.820221 0.192000 + 18 4.602772 0.192000 + 19 4.602772 0.192000 + 20 6.362192 0.192000 + 21 10.891403 0.192000 + 22 12.440938 0.000000 + 23 12.582464 0.000000 + 24 12.582464 0.000000 + 25 14.131975 0.000000 + 26 14.131975 0.000000 + 27 14.275902 0.000000 + 28 15.804383 0.000000 + 29 18.492613 0.000000 + 30 18.492613 0.000000 + 31 19.361152 0.000000 + 32 21.261162 0.000000 + + 7/10 kpoint (Cartesian) = 0.198990 0.198990 0.198990 (439 pws) + 1 -92.268533 0.128000 + 2 -92.265069 0.128000 + 3 -92.265069 0.128000 + 4 -92.265069 0.128000 + 5 -53.766933 0.128000 + 6 -53.766933 0.128000 + 7 -53.766932 0.128000 + 8 -53.757713 0.128000 + 9 -53.757712 0.128000 + 10 -53.757712 0.128000 + 11 -53.755323 0.128000 + 12 -53.754447 0.128000 + 13 -53.754447 0.128000 + 14 -53.754447 0.128000 + 15 -53.748364 0.128000 + 16 -53.748364 0.128000 + 17 1.013218 0.128000 + 18 6.348939 0.128000 + 19 6.348939 0.128000 + 20 6.348939 0.128000 + 21 11.504106 0.000000 + 22 11.504106 0.000000 + 23 11.504106 0.000000 + 24 13.484987 0.000000 + 25 13.484987 0.000000 + 26 13.484987 0.000000 + 27 16.575344 0.000000 + 28 17.774442 0.000000 + 29 17.774442 0.000000 + 30 17.774442 0.000000 + 31 19.415611 0.000000 + 32 19.415611 0.000000 + + 8/10 kpoint (Cartesian) = 0.198990 0.198990 0.149242 (439 pws) + 1 -92.267064 0.384000 + 2 -92.266568 0.384000 + 3 -92.264603 0.384000 + 4 -92.264602 0.384000 + 5 -53.766682 0.384000 + 6 -53.766681 0.384000 + 7 -53.764745 0.384000 + 8 -53.760417 0.384000 + 9 -53.758702 0.384000 + 10 -53.758702 0.384000 + 11 -53.753749 0.384000 + 12 -53.753749 0.384000 + 13 -53.753473 0.384000 + 14 -53.752565 0.384000 + 15 -53.750242 0.384000 + 16 -53.749797 0.384000 + 17 2.100295 0.384000 + 18 3.892098 0.384000 + 19 7.387916 0.384000 + 20 7.387916 0.384000 + 21 9.146599 0.384000 + 22 9.146599 0.384000 + 23 12.544595 0.000000 + 24 14.242482 0.000000 + 25 14.460758 0.000000 + 26 14.460758 0.000000 + 27 16.214168 0.000000 + 28 16.214168 0.000000 + 29 17.807776 0.000000 + 30 18.719277 0.000000 + 31 20.294869 0.000000 + 32 20.431378 0.000000 + + 9/10 kpoint (Cartesian) = 0.149242 0.149242 0.198990 (435 pws) + 1 -92.266518 0.384000 + 2 -92.265623 0.384000 + 3 -92.265622 0.384000 + 4 -92.265447 0.384000 + 5 -53.767902 0.384000 + 6 -53.767147 0.384000 + 7 -53.767147 0.384000 + 8 -53.764672 0.384000 + 9 -53.756648 0.384000 + 10 -53.754661 0.384000 + 11 -53.754661 0.384000 + 12 -53.752044 0.384000 + 13 -53.751878 0.384000 + 14 -53.751597 0.384000 + 15 -53.751596 0.384000 + 16 -53.749720 0.384000 + 17 3.178848 0.384000 + 18 4.956787 0.384000 + 19 4.956787 0.384000 + 20 6.707100 0.384000 + 21 8.459435 0.384000 + 22 10.175469 0.384000 + 23 10.175469 0.384000 + 24 11.887237 0.000000 + 25 15.500540 0.000000 + 26 17.121085 0.000000 + 27 17.121085 0.000000 + 28 18.750733 0.000000 + 29 18.822421 0.000000 + 30 18.822421 0.000000 + 31 19.678068 0.000000 + 32 21.572014 0.000000 + + 10/10 kpoint (Cartesian) = 0.149242 0.149242 0.149242 (440 pws) + 1 -92.265886 0.128000 + 2 -92.265885 0.128000 + 3 -92.265885 0.128000 + 4 -92.265472 0.128000 + 5 -53.769961 0.128000 + 6 -53.769961 0.128000 + 7 -53.769961 0.128000 + 8 -53.768629 0.128000 + 9 -53.752160 0.128000 + 10 -53.752159 0.128000 + 11 -53.752159 0.128000 + 12 -53.751323 0.128000 + 13 -53.751323 0.128000 + 14 -53.751323 0.128000 + 15 -53.750436 0.128000 + 16 -53.750436 0.128000 + 17 4.249250 0.128000 + 18 6.009849 0.128000 + 19 6.009849 0.128000 + 20 6.009849 0.128000 + 21 7.781247 0.128000 + 22 7.781247 0.128000 + 23 7.781247 0.128000 + 24 9.507739 0.128000 + 25 19.727153 0.000000 + 26 19.727153 0.000000 + 27 19.727153 0.000000 + 28 20.630284 0.000000 + 29 20.630284 0.000000 + 30 20.630284 0.000000 + 31 22.218825 0.000000 + 32 22.218825 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.560104 -0.000000 -0.000000 + -0.000000 -0.560104 +0.000000 + -0.000000 +0.000000 -0.560104 + TOTAL-PRESSURE: -0.560104 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010152075948 +2.010152075948 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010152075948 +0.000000000000 +2.010152075948 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010152075948 +2.010152075948 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.470636927455 + Volume (A^3)) = +64.974567135420 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020202887714 -0.000000000000 -0.000000000000 + -0.000000000000 +4.020202887714 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020202887714 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248743664917 +0.000000000000 +0.000000000000 + +0.000000000000 +0.248743664917 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248743664917 + DONE : SETUP UNITCELL Time : 26.129054100000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020202887714 -0.000000000000 -0.000000000000 + -0.000000000000 +4.020202887714 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020202887714 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.523658120076 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 26.165205547000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198994931934 0.000000000000 0.000000000000 0.096000000000 + 3 0.149246198950 0.000000000000 0.000000000000 0.096000000000 + 4 0.198994931934 0.198994931934 0.000000000000 0.192000000000 + 5 0.198994931934 0.149246198950 0.000000000000 0.384000000000 + 6 0.149246198950 0.149246198950 0.000000000000 0.192000000000 + 7 0.198994931934 0.198994931934 0.198994931934 0.128000000000 + 8 0.198994931934 0.198994931934 0.149246198950 0.384000000000 + 9 0.149246198950 0.149246198950 0.198994931934 0.384000000000 + 10 0.149246198950 0.149246198950 0.149246198950 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 26.165757019000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 26.170528129000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 26.192628868000 (SEC) + + + ------------------------------------------- + RELAX CELL : 12 + RELAX IONS : 1 (in total: 12) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 12 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000239698 + Error Threshold = 0.000000000155 + + Energy Rydberg eV + E_KohnSham -553.644082684336 -7532.714188490110 + E_Harris -553.644082779701 -7532.714189787615 + E_Fermi +0.830713372092 +11.302435265248 + + PW ALGORITHM --------------- ION= 12 ELEC= 2-------------------------------- + + Density error is 0.000000099631 + Error Threshold = 0.000000000545 + + Energy Rydberg eV + E_KohnSham -553.644082611430 -7532.714187498163 + E_Harris -553.644082688441 -7532.714188545963 + E_band -143.165330622103 -1947.864252514488 + E_one_elec -336.120015815336 -4573.147426938690 + E_Hartree +137.222824141532 +1867.012303976799 + E_xc -62.651394780150 -852.415956657492 + E_Ewald -292.095454463651 -3974.162540605189 + E_demet -0.000041693825 -0.000567273593 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830709309949 +11.302379996953 + + charge density convergence is achieved + final etot is -7532.714187498163 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.267597 0.016000 + 2 -92.262734 0.016000 + 3 -92.262734 0.016000 + 4 -92.262733 0.016000 + 5 -53.767843 0.016000 + 6 -53.767843 0.016000 + 7 -53.767843 0.016000 + 8 -53.754391 0.016000 + 9 -53.754391 0.016000 + 10 -53.754391 0.016000 + 11 -53.754391 0.016000 + 12 -53.754391 0.016000 + 13 -53.754391 0.016000 + 14 -53.745094 0.016000 + 15 -53.745094 0.016000 + 16 -53.745094 0.016000 + 17 -0.082241 0.016000 + 18 8.197328 0.016000 + 19 8.197328 0.016000 + 20 8.197328 0.016000 + 21 9.575518 0.016000 + 22 9.575518 0.016000 + 23 9.575518 0.016000 + 24 16.496764 0.000000 + 25 16.496764 0.000000 + 26 16.496764 0.000000 + 27 16.829182 0.000000 + 28 16.829182 0.000000 + 29 16.829182 0.000000 + 30 16.829182 0.000000 + 31 16.829182 0.000000 + 32 16.829182 0.000000 + + 2/10 kpoint (Cartesian) = 0.198995 0.000000 0.000000 (439 pws) + 1 -92.266889 0.096000 + 2 -92.262922 0.096000 + 3 -92.262004 0.096000 + 4 -92.262004 0.096000 + 5 -53.766557 0.096000 + 6 -53.766557 0.096000 + 7 -53.765706 0.096000 + 8 -53.755674 0.096000 + 9 -53.755674 0.096000 + 10 -53.754420 0.096000 + 11 -53.754420 0.096000 + 12 -53.753502 0.096000 + 13 -53.753502 0.096000 + 14 -53.747301 0.096000 + 15 -53.745981 0.096000 + 16 -53.745981 0.096000 + 17 0.284125 0.096000 + 18 5.649320 0.096000 + 19 8.533355 0.096000 + 20 8.533355 0.096000 + 21 9.925089 0.096000 + 22 9.925089 0.096000 + 23 12.760445 0.000000 + 24 13.600112 0.000000 + 25 13.600112 0.000000 + 26 15.106085 0.000000 + 27 15.106085 0.000000 + 28 16.858846 0.000000 + 29 17.142821 0.000000 + 30 17.142821 0.000000 + 31 20.408764 0.000000 + 32 20.408764 0.000000 + + 3/10 kpoint (Cartesian) = 0.149246 0.000000 0.000000 (438 pws) + 1 -92.265472 0.096000 + 2 -92.262727 0.096000 + 3 -92.262230 0.096000 + 4 -92.262229 0.096000 + 5 -53.763192 0.096000 + 6 -53.763192 0.096000 + 7 -53.760076 0.096000 + 8 -53.759035 0.096000 + 9 -53.759035 0.096000 + 10 -53.754468 0.096000 + 11 -53.754467 0.096000 + 12 -53.753046 0.096000 + 13 -53.751176 0.096000 + 14 -53.751176 0.096000 + 15 -53.748303 0.096000 + 16 -53.748303 0.096000 + 17 1.377149 0.096000 + 18 3.178467 0.096000 + 19 9.542945 0.096000 + 20 9.542945 0.096000 + 21 10.907621 0.096000 + 22 10.907621 0.096000 + 23 11.230363 0.095991 + 24 11.230363 0.095991 + 25 12.935017 0.000000 + 26 12.935017 0.000000 + 27 17.135968 0.000000 + 28 17.940696 0.000000 + 29 18.084686 0.000000 + 30 18.084686 0.000000 + 31 19.654514 0.000000 + 32 19.654514 0.000000 + + 4/10 kpoint (Cartesian) = 0.198995 0.198995 0.000000 (440 pws) + 1 -92.267436 0.192000 + 2 -92.262782 0.192000 + 3 -92.262782 0.192000 + 4 -92.261348 0.192000 + 5 -53.765309 0.192000 + 6 -53.765099 0.192000 + 7 -53.765099 0.192000 + 8 -53.757812 0.192000 + 9 -53.754747 0.192000 + 10 -53.754747 0.192000 + 11 -53.753266 0.192000 + 12 -53.753266 0.192000 + 13 -53.753180 0.192000 + 14 -53.750301 0.192000 + 15 -53.746905 0.192000 + 16 -53.745658 0.192000 + 17 0.649449 0.192000 + 18 6.000068 0.192000 + 19 6.000068 0.192000 + 20 8.869623 0.192000 + 21 10.219750 0.192000 + 22 11.275758 0.176017 + 23 13.075696 0.000000 + 24 13.075696 0.000000 + 25 13.939418 0.000000 + 26 13.939418 0.000000 + 27 15.455925 0.000000 + 28 15.455925 0.000000 + 29 17.461363 0.000000 + 30 19.001724 0.000000 + 31 19.070069 0.000000 + 32 20.120457 0.000000 + + 5/10 kpoint (Cartesian) = 0.198995 0.149246 0.000000 (440 pws) + 1 -92.265008 0.384000 + 2 -92.263580 0.384000 + 3 -92.262643 0.384000 + 4 -92.262620 0.384000 + 5 -53.763358 0.384000 + 6 -53.762043 0.384000 + 7 -53.761080 0.384000 + 8 -53.760755 0.384000 + 9 -53.758008 0.384000 + 10 -53.755593 0.384000 + 11 -53.752773 0.384000 + 12 -53.752559 0.384000 + 13 -53.752322 0.384000 + 14 -53.750414 0.384000 + 15 -53.749327 0.384000 + 16 -53.747342 0.384000 + 17 1.739505 0.384000 + 18 3.536066 0.384000 + 19 7.046822 0.384000 + 20 8.764822 0.384000 + 21 9.879938 0.384000 + 22 11.399630 0.000000 + 23 11.568457 0.000000 + 24 13.006926 0.000000 + 25 14.306144 0.000000 + 26 14.956645 0.000000 + 27 15.862207 0.000000 + 28 16.309639 0.000000 + 29 16.648366 0.000000 + 30 17.568361 0.000000 + 31 17.980317 0.000000 + 32 21.737383 0.000000 + + 6/10 kpoint (Cartesian) = 0.149246 0.149246 0.000000 (435 pws) + 1 -92.263413 0.192000 + 2 -92.263375 0.192000 + 3 -92.263375 0.192000 + 4 -92.262553 0.192000 + 5 -53.762465 0.192000 + 6 -53.762465 0.192000 + 7 -53.762465 0.192000 + 8 -53.759602 0.192000 + 9 -53.759037 0.192000 + 10 -53.755324 0.192000 + 11 -53.755323 0.192000 + 12 -53.752007 0.192000 + 13 -53.750332 0.192000 + 14 -53.749635 0.192000 + 15 -53.749635 0.192000 + 16 -53.747459 0.192000 + 17 2.820878 0.192000 + 18 4.603513 0.192000 + 19 4.603513 0.192000 + 20 6.363010 0.192000 + 21 10.892368 0.192000 + 22 12.442168 0.000000 + 23 12.583502 0.000000 + 24 12.583502 0.000000 + 25 14.133276 0.000000 + 26 14.133276 0.000000 + 27 14.277015 0.000000 + 28 15.805774 0.000000 + 29 18.494094 0.000000 + 30 18.494094 0.000000 + 31 19.362684 0.000000 + 32 21.262733 0.000000 + + 7/10 kpoint (Cartesian) = 0.198995 0.198995 0.198995 (439 pws) + 1 -92.265909 0.128000 + 2 -92.262444 0.128000 + 3 -92.262444 0.128000 + 4 -92.262444 0.128000 + 5 -53.764951 0.128000 + 6 -53.764951 0.128000 + 7 -53.764951 0.128000 + 8 -53.755727 0.128000 + 9 -53.755727 0.128000 + 10 -53.755727 0.128000 + 11 -53.753337 0.128000 + 12 -53.752460 0.128000 + 13 -53.752460 0.128000 + 14 -53.752460 0.128000 + 15 -53.746375 0.128000 + 16 -53.746375 0.128000 + 17 1.013787 0.128000 + 18 6.349756 0.128000 + 19 6.349756 0.128000 + 20 6.349756 0.128000 + 21 11.505141 0.000000 + 22 11.505141 0.000000 + 23 11.505141 0.000000 + 24 13.486194 0.000000 + 25 13.486194 0.000000 + 26 13.486194 0.000000 + 27 16.576630 0.000000 + 28 17.775909 0.000000 + 29 17.775909 0.000000 + 30 17.775909 0.000000 + 31 19.417067 0.000000 + 32 19.417067 0.000000 + + 8/10 kpoint (Cartesian) = 0.198995 0.198995 0.149246 (439 pws) + 1 -92.264440 0.384000 + 2 -92.263943 0.384000 + 3 -92.261978 0.384000 + 4 -92.261978 0.384000 + 5 -53.764700 0.384000 + 6 -53.764700 0.384000 + 7 -53.762763 0.384000 + 8 -53.758433 0.384000 + 9 -53.756717 0.384000 + 10 -53.756717 0.384000 + 11 -53.751762 0.384000 + 12 -53.751762 0.384000 + 13 -53.751486 0.384000 + 14 -53.750578 0.384000 + 15 -53.748254 0.384000 + 16 -53.747808 0.384000 + 17 2.100917 0.384000 + 18 3.892806 0.384000 + 19 7.388768 0.384000 + 20 7.388768 0.384000 + 21 9.147563 0.384000 + 22 9.147563 0.384000 + 23 12.545695 0.000000 + 24 14.243663 0.000000 + 25 14.461964 0.000000 + 26 14.461964 0.000000 + 27 16.215589 0.000000 + 28 16.215589 0.000000 + 29 17.809133 0.000000 + 30 18.720777 0.000000 + 31 20.296424 0.000000 + 32 20.432911 0.000000 + + 9/10 kpoint (Cartesian) = 0.149246 0.149246 0.198995 (435 pws) + 1 -92.263893 0.384000 + 2 -92.262998 0.384000 + 3 -92.262998 0.384000 + 4 -92.262822 0.384000 + 5 -53.765921 0.384000 + 6 -53.765166 0.384000 + 7 -53.765166 0.384000 + 8 -53.762690 0.384000 + 9 -53.754662 0.384000 + 10 -53.752675 0.384000 + 11 -53.752674 0.384000 + 12 -53.750056 0.384000 + 13 -53.749890 0.384000 + 14 -53.749609 0.384000 + 15 -53.749609 0.384000 + 16 -53.747732 0.384000 + 17 3.179522 0.384000 + 18 4.957543 0.384000 + 19 4.957543 0.384000 + 20 6.707925 0.384000 + 21 8.460373 0.384000 + 22 10.176472 0.384000 + 23 10.176472 0.384000 + 24 11.888316 0.000000 + 25 15.501832 0.000000 + 26 17.122435 0.000000 + 27 17.122435 0.000000 + 28 18.752190 0.000000 + 29 18.823927 0.000000 + 30 18.823927 0.000000 + 31 19.679611 0.000000 + 32 21.573605 0.000000 + + 10/10 kpoint (Cartesian) = 0.149246 0.149246 0.149246 (440 pws) + 1 -92.263261 0.128000 + 2 -92.263261 0.128000 + 3 -92.263261 0.128000 + 4 -92.262848 0.128000 + 5 -53.767981 0.128000 + 6 -53.767981 0.128000 + 7 -53.767981 0.128000 + 8 -53.766648 0.128000 + 9 -53.750172 0.128000 + 10 -53.750172 0.128000 + 11 -53.750172 0.128000 + 12 -53.749335 0.128000 + 13 -53.749335 0.128000 + 14 -53.749335 0.128000 + 15 -53.748448 0.128000 + 16 -53.748448 0.128000 + 17 4.249975 0.128000 + 18 6.010645 0.128000 + 19 6.010645 0.128000 + 20 6.010645 0.128000 + 21 7.782158 0.128000 + 22 7.782158 0.128000 + 23 7.782158 0.128000 + 24 9.508719 0.128000 + 25 19.728627 0.000000 + 26 19.728627 0.000000 + 27 19.728627 0.000000 + 28 20.631861 0.000000 + 29 20.631861 0.000000 + 30 20.631861 0.000000 + 31 22.220472 0.000000 + 32 22.220472 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -1.254171 +0.000000 -0.000000 + +0.000000 -1.254171 +0.000000 + -0.000000 +0.000000 -1.254171 + TOTAL-PRESSURE: -1.254171 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 -0.000000000000 +2.010101443857 +2.010101443857 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010101443857 +0.000000000000 +2.010101443857 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010101443857 +2.010101443857 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.495657750721 + Volume (A^3)) = +64.978274834463 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020279355680 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020279355680 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020279355680 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248738933673 -0.000000000000 +0.000000000000 + -0.000000000000 +0.248738933673 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248738933673 + DONE : SETUP UNITCELL Time : 27.225843311000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020279355680 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020279355680 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020279355680 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.523991436210 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 27.262394405000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198991146939 0.000000000000 0.000000000000 0.096000000000 + 3 0.149243360204 0.000000000000 0.000000000000 0.096000000000 + 4 0.198991146939 0.198991146939 0.000000000000 0.192000000000 + 5 0.198991146939 0.149243360204 0.000000000000 0.384000000000 + 6 0.149243360204 0.149243360204 0.000000000000 0.192000000000 + 7 0.198991146939 0.198991146939 0.198991146939 0.128000000000 + 8 0.198991146939 0.198991146939 0.149243360204 0.384000000000 + 9 0.149243360204 0.149243360204 0.198991146939 0.384000000000 + 10 0.149243360204 0.149243360204 0.149243360204 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 27.262622327000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 27.267441457000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 27.289629311000 (SEC) + + + ------------------------------------------- + RELAX CELL : 13 + RELAX IONS : 1 (in total: 13) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 13 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000272914 + Error Threshold = 0.000000000192 + + Energy Rydberg eV + E_KohnSham -553.644082647269 -7532.714187985783 + E_Harris -553.644082757059 -7532.714189479550 + E_Fermi +0.830631357261 +11.301319396222 + + PW ALGORITHM --------------- ION= 13 ELEC= 2-------------------------------- + + Density error is 0.000000113284 + Error Threshold = 0.000000000620 + + Energy Rydberg eV + E_KohnSham -553.644082565228 -7532.714186869563 + E_Harris -553.644082652042 -7532.714188050718 + E_Fermi +0.830635963850 +11.301382072082 + + PW ALGORITHM --------------- ION= 13 ELEC= 3-------------------------------- + + Density error is 0.000000005186 + Error Threshold = 0.000000000257 + + Energy Rydberg eV + E_KohnSham -553.644082594969 -7532.714187274209 + E_Harris -553.644082599178 -7532.714187331477 + E_band -143.170665071779 -1947.936831425771 + E_one_elec -336.129927519833 -4573.282282596731 + E_Hartree +137.227294621701 +1867.073127979885 + E_xc -62.651509356817 -852.417515553030 + E_Ewald -292.089898644488 -3974.086949807511 + E_demet -0.000041695532 -0.000567296821 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830644112267 +11.301492936982 + + charge density convergence is achieved + final etot is -7532.714187274209 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.270157 0.016000 + 2 -92.265295 0.016000 + 3 -92.265295 0.016000 + 4 -92.265295 0.016000 + 5 -53.769690 0.016000 + 6 -53.769690 0.016000 + 7 -53.769690 0.016000 + 8 -53.756242 0.016000 + 9 -53.756242 0.016000 + 10 -53.756242 0.016000 + 11 -53.756242 0.016000 + 12 -53.756242 0.016000 + 13 -53.756242 0.016000 + 14 -53.746948 0.016000 + 15 -53.746948 0.016000 + 16 -53.746948 0.016000 + 17 -0.082637 0.016000 + 18 8.196672 0.016000 + 19 8.196672 0.016000 + 20 8.196672 0.016000 + 21 9.574720 0.016000 + 22 9.574720 0.016000 + 23 9.574720 0.016000 + 24 16.496008 0.000000 + 25 16.496008 0.000000 + 26 16.496008 0.000000 + 27 16.828074 0.000000 + 28 16.828074 0.000000 + 29 16.828074 0.000000 + 30 16.828074 0.000000 + 31 16.828074 0.000000 + 32 16.828074 0.000000 + + 2/10 kpoint (Cartesian) = 0.198991 0.000000 0.000000 (439 pws) + 1 -92.269450 0.096000 + 2 -92.265483 0.096000 + 3 -92.264565 0.096000 + 4 -92.264565 0.096000 + 5 -53.768405 0.096000 + 6 -53.768405 0.096000 + 7 -53.767554 0.096000 + 8 -53.757525 0.096000 + 9 -53.757525 0.096000 + 10 -53.756272 0.096000 + 11 -53.756272 0.096000 + 12 -53.755354 0.096000 + 13 -53.755354 0.096000 + 14 -53.749155 0.096000 + 15 -53.747835 0.096000 + 16 -53.747835 0.096000 + 17 0.283715 0.096000 + 18 5.648714 0.096000 + 19 8.532689 0.096000 + 20 8.532689 0.096000 + 21 9.924287 0.096000 + 22 9.924287 0.096000 + 23 12.759581 0.000000 + 24 13.599291 0.000000 + 25 13.599291 0.000000 + 26 15.104981 0.000000 + 27 15.104981 0.000000 + 28 16.858076 0.000000 + 29 17.141706 0.000000 + 30 17.141706 0.000000 + 31 20.407693 0.000000 + 32 20.407693 0.000000 + + 3/10 kpoint (Cartesian) = 0.149243 0.000000 0.000000 (438 pws) + 1 -92.268033 0.096000 + 2 -92.265287 0.096000 + 3 -92.264791 0.096000 + 4 -92.264791 0.096000 + 5 -53.765040 0.096000 + 6 -53.765040 0.096000 + 7 -53.761925 0.096000 + 8 -53.760884 0.096000 + 9 -53.760884 0.096000 + 10 -53.756319 0.096000 + 11 -53.756319 0.096000 + 12 -53.754897 0.096000 + 13 -53.753028 0.096000 + 14 -53.753028 0.096000 + 15 -53.750156 0.096000 + 16 -53.750156 0.096000 + 17 1.376697 0.096000 + 18 3.177947 0.096000 + 19 9.542249 0.096000 + 20 9.542249 0.096000 + 21 10.906852 0.096000 + 22 10.906852 0.096000 + 23 11.229615 0.095991 + 24 11.229615 0.095991 + 25 12.933905 0.000000 + 26 12.933905 0.000000 + 27 17.134970 0.000000 + 28 17.939883 0.000000 + 29 18.083548 0.000000 + 30 18.083548 0.000000 + 31 19.653339 0.000000 + 32 19.653339 0.000000 + + 4/10 kpoint (Cartesian) = 0.198991 0.198991 0.000000 (440 pws) + 1 -92.269997 0.192000 + 2 -92.265343 0.192000 + 3 -92.265343 0.192000 + 4 -92.263909 0.192000 + 5 -53.767157 0.192000 + 6 -53.766947 0.192000 + 7 -53.766947 0.192000 + 8 -53.759662 0.192000 + 9 -53.756598 0.192000 + 10 -53.756598 0.192000 + 11 -53.755118 0.192000 + 12 -53.755118 0.192000 + 13 -53.755031 0.192000 + 14 -53.752153 0.192000 + 15 -53.748759 0.192000 + 16 -53.747512 0.192000 + 17 0.649024 0.192000 + 18 5.999451 0.192000 + 19 5.999451 0.192000 + 20 8.868947 0.192000 + 21 10.218994 0.192000 + 22 11.274871 0.176018 + 23 13.074845 0.000000 + 24 13.074845 0.000000 + 25 13.938586 0.000000 + 26 13.938586 0.000000 + 27 15.454792 0.000000 + 28 15.454792 0.000000 + 29 17.460239 0.000000 + 30 19.000711 0.000000 + 31 19.068975 0.000000 + 32 20.119248 0.000000 + + 5/10 kpoint (Cartesian) = 0.198991 0.149243 0.000000 (440 pws) + 1 -92.267569 0.384000 + 2 -92.266142 0.384000 + 3 -92.265204 0.384000 + 4 -92.265181 0.384000 + 5 -53.765207 0.384000 + 6 -53.763892 0.384000 + 7 -53.762929 0.384000 + 8 -53.762605 0.384000 + 9 -53.759859 0.384000 + 10 -53.757444 0.384000 + 11 -53.754625 0.384000 + 12 -53.754411 0.384000 + 13 -53.754174 0.384000 + 14 -53.752267 0.384000 + 15 -53.751180 0.384000 + 16 -53.749196 0.384000 + 17 1.739038 0.384000 + 18 3.535533 0.384000 + 19 7.046172 0.384000 + 20 8.764130 0.384000 + 21 9.879232 0.384000 + 22 11.398720 0.000000 + 23 11.567699 0.000000 + 24 13.006063 0.000000 + 25 14.305048 0.000000 + 26 14.955777 0.000000 + 27 15.861145 0.000000 + 28 16.308616 0.000000 + 29 16.647438 0.000000 + 30 17.567224 0.000000 + 31 17.979176 0.000000 + 32 21.736273 0.000000 + + 6/10 kpoint (Cartesian) = 0.149243 0.149243 0.000000 (435 pws) + 1 -92.265974 0.192000 + 2 -92.265936 0.192000 + 3 -92.265936 0.192000 + 4 -92.265114 0.192000 + 5 -53.764314 0.192000 + 6 -53.764314 0.192000 + 7 -53.764313 0.192000 + 8 -53.761451 0.192000 + 9 -53.760886 0.192000 + 10 -53.757175 0.192000 + 11 -53.757175 0.192000 + 12 -53.753859 0.192000 + 13 -53.752184 0.192000 + 14 -53.751488 0.192000 + 15 -53.751488 0.192000 + 16 -53.749313 0.192000 + 17 2.820371 0.192000 + 18 4.602943 0.192000 + 19 4.602943 0.192000 + 20 6.362381 0.192000 + 21 10.891630 0.192000 + 22 12.441220 0.000000 + 23 12.582710 0.000000 + 24 12.582710 0.000000 + 25 14.132274 0.000000 + 26 14.132274 0.000000 + 27 14.276167 0.000000 + 28 15.804702 0.000000 + 29 18.492955 0.000000 + 30 18.492955 0.000000 + 31 19.361504 0.000000 + 32 21.261532 0.000000 + + 7/10 kpoint (Cartesian) = 0.198991 0.198991 0.198991 (439 pws) + 1 -92.268470 0.128000 + 2 -92.265005 0.128000 + 3 -92.265005 0.128000 + 4 -92.265005 0.128000 + 5 -53.766799 0.128000 + 6 -53.766799 0.128000 + 7 -53.766799 0.128000 + 8 -53.757578 0.128000 + 9 -53.757578 0.128000 + 10 -53.757578 0.128000 + 11 -53.755188 0.128000 + 12 -53.754312 0.128000 + 13 -53.754312 0.128000 + 14 -53.754312 0.128000 + 15 -53.748229 0.128000 + 16 -53.748229 0.128000 + 17 1.013348 0.128000 + 18 6.349128 0.128000 + 19 6.349128 0.128000 + 20 6.349128 0.128000 + 21 11.504349 0.000000 + 22 11.504349 0.000000 + 23 11.504349 0.000000 + 24 13.485267 0.000000 + 25 13.485267 0.000000 + 26 13.485267 0.000000 + 27 16.575647 0.000000 + 28 17.774777 0.000000 + 29 17.774777 0.000000 + 30 17.774777 0.000000 + 31 19.415955 0.000000 + 32 19.415955 0.000000 + + 8/10 kpoint (Cartesian) = 0.198991 0.198991 0.149243 (439 pws) + 1 -92.267001 0.384000 + 2 -92.266504 0.384000 + 3 -92.264539 0.384000 + 4 -92.264539 0.384000 + 5 -53.766548 0.384000 + 6 -53.766548 0.384000 + 7 -53.764611 0.384000 + 8 -53.760283 0.384000 + 9 -53.758568 0.384000 + 10 -53.758568 0.384000 + 11 -53.753614 0.384000 + 12 -53.753614 0.384000 + 13 -53.753339 0.384000 + 14 -53.752430 0.384000 + 15 -53.750107 0.384000 + 16 -53.749662 0.384000 + 17 2.100437 0.384000 + 18 3.892261 0.384000 + 19 7.388115 0.384000 + 20 7.388115 0.384000 + 21 9.146822 0.384000 + 22 9.146822 0.384000 + 23 12.544852 0.000000 + 24 14.242759 0.000000 + 25 14.461041 0.000000 + 26 14.461041 0.000000 + 27 16.214492 0.000000 + 28 16.214492 0.000000 + 29 17.808096 0.000000 + 30 18.719622 0.000000 + 31 20.295228 0.000000 + 32 20.431738 0.000000 + + 9/10 kpoint (Cartesian) = 0.149243 0.149243 0.198991 (435 pws) + 1 -92.266454 0.384000 + 2 -92.265559 0.384000 + 3 -92.265559 0.384000 + 4 -92.265383 0.384000 + 5 -53.767768 0.384000 + 6 -53.767013 0.384000 + 7 -53.767013 0.384000 + 8 -53.764538 0.384000 + 9 -53.756513 0.384000 + 10 -53.754526 0.384000 + 11 -53.754526 0.384000 + 12 -53.751909 0.384000 + 13 -53.751743 0.384000 + 14 -53.751462 0.384000 + 15 -53.751461 0.384000 + 16 -53.749585 0.384000 + 17 3.179002 0.384000 + 18 4.956961 0.384000 + 19 4.956961 0.384000 + 20 6.707292 0.384000 + 21 8.459652 0.384000 + 22 10.175702 0.384000 + 23 10.175702 0.384000 + 24 11.887489 0.000000 + 25 15.500841 0.000000 + 26 17.121401 0.000000 + 27 17.121401 0.000000 + 28 18.751072 0.000000 + 29 18.822768 0.000000 + 30 18.822768 0.000000 + 31 19.678423 0.000000 + 32 21.572388 0.000000 + + 10/10 kpoint (Cartesian) = 0.149243 0.149243 0.149243 (440 pws) + 1 -92.265822 0.128000 + 2 -92.265822 0.128000 + 3 -92.265822 0.128000 + 4 -92.265409 0.128000 + 5 -53.769828 0.128000 + 6 -53.769828 0.128000 + 7 -53.769828 0.128000 + 8 -53.768495 0.128000 + 9 -53.752025 0.128000 + 10 -53.752025 0.128000 + 11 -53.752025 0.128000 + 12 -53.751188 0.128000 + 13 -53.751188 0.128000 + 14 -53.751188 0.128000 + 15 -53.750301 0.128000 + 16 -53.750301 0.128000 + 17 4.249417 0.128000 + 18 6.010033 0.128000 + 19 6.010033 0.128000 + 20 6.010033 0.128000 + 21 7.781457 0.128000 + 22 7.781457 0.128000 + 23 7.781457 0.128000 + 24 9.507967 0.128000 + 25 19.727498 0.000000 + 26 19.727498 0.000000 + 27 19.727498 0.000000 + 28 20.630648 0.000000 + 29 20.630648 0.000000 + 30 20.630648 0.000000 + 31 22.219206 0.000000 + 32 22.219206 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.472962 +0.000000 +0.000000 + +0.000000 -0.472962 -0.000000 + +0.000000 -0.000000 -0.472962 + TOTAL-PRESSURE: -0.472962 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 -0.000000000000 +2.010139677840 +2.010139677840 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010139677840 +0.000000000000 +2.010139677840 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010139677840 +2.010139677840 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.510806852046 + Volume (A^3)) = +64.980519696988 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020325652541 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020325652541 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020325652541 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248736069270 -0.000000000000 +0.000000000000 + -0.000000000000 +0.248736069270 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248736069270 + DONE : SETUP UNITCELL Time : 28.705631137000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020325652541 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020325652541 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020325652541 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524193239550 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 28.742126479000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198988855416 0.000000000000 0.000000000000 0.096000000000 + 3 0.149241641562 0.000000000000 0.000000000000 0.096000000000 + 4 0.198988855416 0.198988855416 0.000000000000 0.192000000000 + 5 0.198988855416 0.149241641562 0.000000000000 0.384000000000 + 6 0.149241641562 0.149241641562 0.000000000000 0.192000000000 + 7 0.198988855416 0.198988855416 0.198988855416 0.128000000000 + 8 0.198988855416 0.198988855416 0.149241641562 0.384000000000 + 9 0.149241641562 0.149241641562 0.198988855416 0.384000000000 + 10 0.149241641562 0.149241641562 0.149241641562 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 28.742334749000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 28.747157675000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 28.769293879000 (SEC) + + + ------------------------------------------- + RELAX CELL : 14 + RELAX IONS : 1 (in total: 14) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 14 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000069742 + Error Threshold = 0.000000000046 + + Energy Rydberg eV + E_KohnSham -553.644082551258 -7532.714186679492 + E_Harris -553.644082606182 -7532.714187426770 + E_band -143.176809813553 -1948.020434926643 + E_one_elec -336.136625964847 -4573.373419616664 + E_Hartree +137.230836342438 +1867.121315562630 + E_xc -62.651716206792 -852.420329891312 + E_Ewald -292.086535025052 -3974.041185417278 + E_demet -0.000041697006 -0.000567316867 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830599378680 +11.300884305303 + + charge density convergence is achieved + final etot is -7532.714186679492 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.273386 0.016000 + 2 -92.268525 0.016000 + 3 -92.268525 0.016000 + 4 -92.268525 0.016000 + 5 -53.771879 0.016000 + 6 -53.771879 0.016000 + 7 -53.771879 0.016000 + 8 -53.758434 0.016000 + 9 -53.758434 0.016000 + 10 -53.758434 0.016000 + 11 -53.758434 0.016000 + 12 -53.758434 0.016000 + 13 -53.758434 0.016000 + 14 -53.749143 0.016000 + 15 -53.749143 0.016000 + 16 -53.749143 0.016000 + 17 -0.082915 0.016000 + 18 8.196233 0.016000 + 19 8.196233 0.016000 + 20 8.196233 0.016000 + 21 9.574186 0.016000 + 22 9.574186 0.016000 + 23 9.574186 0.016000 + 24 16.495564 0.000000 + 25 16.495564 0.000000 + 26 16.495564 0.000000 + 27 16.827316 0.000000 + 28 16.827316 0.000000 + 29 16.827316 0.000000 + 30 16.827316 0.000000 + 31 16.827316 0.000000 + 32 16.827316 0.000000 + + 2/10 kpoint (Cartesian) = 0.198989 0.000000 0.000000 (439 pws) + 1 -92.272678 0.096000 + 2 -92.268713 0.096000 + 3 -92.267795 0.096000 + 4 -92.267795 0.096000 + 5 -53.770593 0.096000 + 6 -53.770593 0.096000 + 7 -53.769743 0.096000 + 8 -53.759717 0.096000 + 9 -53.759717 0.096000 + 10 -53.758464 0.096000 + 11 -53.758464 0.096000 + 12 -53.757546 0.096000 + 13 -53.757546 0.096000 + 14 -53.751349 0.096000 + 15 -53.750029 0.096000 + 16 -53.750029 0.096000 + 17 0.283427 0.096000 + 18 5.648303 0.096000 + 19 8.532245 0.096000 + 20 8.532245 0.096000 + 21 9.923751 0.096000 + 22 9.923751 0.096000 + 23 12.759010 0.000000 + 24 13.598760 0.000000 + 25 13.598760 0.000000 + 26 15.104218 0.000000 + 27 15.104218 0.000000 + 28 16.857623 0.000000 + 29 17.140944 0.000000 + 30 17.140944 0.000000 + 31 20.407003 0.000000 + 32 20.407003 0.000000 + + 3/10 kpoint (Cartesian) = 0.149242 0.000000 0.000000 (438 pws) + 1 -92.271262 0.096000 + 2 -92.268516 0.096000 + 3 -92.268021 0.096000 + 4 -92.268021 0.096000 + 5 -53.767230 0.096000 + 6 -53.767230 0.096000 + 7 -53.764115 0.096000 + 8 -53.763075 0.096000 + 9 -53.763075 0.096000 + 10 -53.758511 0.096000 + 11 -53.758511 0.096000 + 12 -53.757090 0.096000 + 13 -53.755221 0.096000 + 14 -53.755221 0.096000 + 15 -53.752350 0.096000 + 16 -53.752350 0.096000 + 17 1.376382 0.096000 + 18 3.177589 0.096000 + 19 9.541788 0.096000 + 20 9.541788 0.096000 + 21 10.906355 0.096000 + 22 10.906355 0.096000 + 23 11.229124 0.095991 + 24 11.229124 0.095991 + 25 12.933120 0.000000 + 26 12.933120 0.000000 + 27 17.134321 0.000000 + 28 17.939402 0.000000 + 29 18.082774 0.000000 + 30 18.082774 0.000000 + 31 19.652545 0.000000 + 32 19.652545 0.000000 + + 4/10 kpoint (Cartesian) = 0.198989 0.198989 0.000000 (440 pws) + 1 -92.273226 0.192000 + 2 -92.268573 0.192000 + 3 -92.268573 0.192000 + 4 -92.267138 0.192000 + 5 -53.769346 0.192000 + 6 -53.769136 0.192000 + 7 -53.769136 0.192000 + 8 -53.761854 0.192000 + 9 -53.758790 0.192000 + 10 -53.758790 0.192000 + 11 -53.757310 0.192000 + 12 -53.757310 0.192000 + 13 -53.757224 0.192000 + 14 -53.754347 0.192000 + 15 -53.750953 0.192000 + 16 -53.749707 0.192000 + 17 0.648728 0.192000 + 18 5.999033 0.192000 + 19 5.999033 0.192000 + 20 8.868497 0.192000 + 21 10.218502 0.192000 + 22 11.274262 0.176018 + 23 13.074289 0.000000 + 24 13.074289 0.000000 + 25 13.938047 0.000000 + 26 13.938047 0.000000 + 27 15.454006 0.000000 + 28 15.454006 0.000000 + 29 17.459471 0.000000 + 30 19.000060 0.000000 + 31 19.068265 0.000000 + 32 20.118434 0.000000 + + 5/10 kpoint (Cartesian) = 0.198989 0.149242 0.000000 (440 pws) + 1 -92.270798 0.384000 + 2 -92.269371 0.384000 + 3 -92.268434 0.384000 + 4 -92.268411 0.384000 + 5 -53.767396 0.384000 + 6 -53.766081 0.384000 + 7 -53.765119 0.384000 + 8 -53.764795 0.384000 + 9 -53.762050 0.384000 + 10 -53.759636 0.384000 + 11 -53.756817 0.384000 + 12 -53.756604 0.384000 + 13 -53.756367 0.384000 + 14 -53.754460 0.384000 + 15 -53.753373 0.384000 + 16 -53.751390 0.384000 + 17 1.738714 0.384000 + 18 3.535167 0.384000 + 19 7.045735 0.384000 + 20 8.763672 0.384000 + 21 9.878764 0.384000 + 22 11.398101 0.000000 + 23 11.567202 0.000000 + 24 13.005499 0.000000 + 25 14.304283 0.000000 + 26 14.955216 0.000000 + 27 15.860424 0.000000 + 28 16.307938 0.000000 + 29 16.646840 0.000000 + 30 17.566453 0.000000 + 31 17.978405 0.000000 + 32 21.735562 0.000000 + + 6/10 kpoint (Cartesian) = 0.149242 0.149242 0.000000 (435 pws) + 1 -92.269203 0.192000 + 2 -92.269165 0.192000 + 3 -92.269165 0.192000 + 4 -92.268343 0.192000 + 5 -53.766504 0.192000 + 6 -53.766504 0.192000 + 7 -53.766503 0.192000 + 8 -53.763642 0.192000 + 9 -53.763077 0.192000 + 10 -53.759366 0.192000 + 11 -53.759366 0.192000 + 12 -53.756052 0.192000 + 13 -53.754378 0.192000 + 14 -53.753682 0.192000 + 15 -53.753682 0.192000 + 16 -53.751506 0.192000 + 17 2.820022 0.192000 + 18 4.602553 0.192000 + 19 4.602553 0.192000 + 20 6.361957 0.192000 + 21 10.891145 0.192000 + 22 12.440577 0.000000 + 23 12.582194 0.000000 + 24 12.582194 0.000000 + 25 14.131597 0.000000 + 26 14.131597 0.000000 + 27 14.275617 0.000000 + 28 15.803976 0.000000 + 29 18.492191 0.000000 + 30 18.492191 0.000000 + 31 19.360704 0.000000 + 32 21.260747 0.000000 + + 7/10 kpoint (Cartesian) = 0.198989 0.198989 0.198989 (439 pws) + 1 -92.271699 0.128000 + 2 -92.268235 0.128000 + 3 -92.268235 0.128000 + 4 -92.268235 0.128000 + 5 -53.768988 0.128000 + 6 -53.768988 0.128000 + 7 -53.768988 0.128000 + 8 -53.759770 0.128000 + 9 -53.759769 0.128000 + 10 -53.759769 0.128000 + 11 -53.757380 0.128000 + 12 -53.756505 0.128000 + 13 -53.756505 0.128000 + 14 -53.756505 0.128000 + 15 -53.750423 0.128000 + 16 -53.750423 0.128000 + 17 1.013042 0.128000 + 18 6.348704 0.128000 + 19 6.348704 0.128000 + 20 6.348704 0.128000 + 21 11.503827 0.000000 + 22 11.503827 0.000000 + 23 11.503827 0.000000 + 24 13.484647 0.000000 + 25 13.484647 0.000000 + 26 13.484647 0.000000 + 27 16.575001 0.000000 + 28 17.774006 0.000000 + 29 17.774006 0.000000 + 30 17.774006 0.000000 + 31 19.415231 0.000000 + 32 19.415231 0.000000 + + 8/10 kpoint (Cartesian) = 0.198989 0.198989 0.149242 (439 pws) + 1 -92.270230 0.384000 + 2 -92.269733 0.384000 + 3 -92.267768 0.384000 + 4 -92.267768 0.384000 + 5 -53.768737 0.384000 + 6 -53.768737 0.384000 + 7 -53.766801 0.384000 + 8 -53.762473 0.384000 + 9 -53.760759 0.384000 + 10 -53.760759 0.384000 + 11 -53.755807 0.384000 + 12 -53.755807 0.384000 + 13 -53.755531 0.384000 + 14 -53.754623 0.384000 + 15 -53.752301 0.384000 + 16 -53.751856 0.384000 + 17 2.100105 0.384000 + 18 3.891887 0.384000 + 19 7.387677 0.384000 + 20 7.387677 0.384000 + 21 9.146323 0.384000 + 22 9.146323 0.384000 + 23 12.544295 0.000000 + 24 14.242163 0.000000 + 25 14.460434 0.000000 + 26 14.460434 0.000000 + 27 16.213744 0.000000 + 28 16.213744 0.000000 + 29 17.807417 0.000000 + 30 18.718838 0.000000 + 31 20.294422 0.000000 + 32 20.430967 0.000000 + + 9/10 kpoint (Cartesian) = 0.149242 0.149242 0.198989 (435 pws) + 1 -92.269683 0.384000 + 2 -92.268788 0.384000 + 3 -92.268788 0.384000 + 4 -92.268612 0.384000 + 5 -53.769957 0.384000 + 6 -53.769202 0.384000 + 7 -53.769202 0.384000 + 8 -53.766728 0.384000 + 9 -53.758705 0.384000 + 10 -53.756719 0.384000 + 11 -53.756719 0.384000 + 12 -53.754102 0.384000 + 13 -53.753936 0.384000 + 14 -53.753655 0.384000 + 15 -53.753655 0.384000 + 16 -53.751779 0.384000 + 17 3.178644 0.384000 + 18 4.956564 0.384000 + 19 4.956564 0.384000 + 20 6.706866 0.384000 + 21 8.459163 0.384000 + 22 10.175187 0.384000 + 23 10.175187 0.384000 + 24 11.886939 0.000000 + 25 15.500181 0.000000 + 26 17.120717 0.000000 + 27 17.120717 0.000000 + 28 18.750328 0.000000 + 29 18.821988 0.000000 + 30 18.821988 0.000000 + 31 19.677619 0.000000 + 32 21.571591 0.000000 + + 10/10 kpoint (Cartesian) = 0.149242 0.149242 0.149242 (440 pws) + 1 -92.269051 0.128000 + 2 -92.269051 0.128000 + 3 -92.269051 0.128000 + 4 -92.268638 0.128000 + 5 -53.772016 0.128000 + 6 -53.772016 0.128000 + 7 -53.772016 0.128000 + 8 -53.770684 0.128000 + 9 -53.754218 0.128000 + 10 -53.754218 0.128000 + 11 -53.754218 0.128000 + 12 -53.753382 0.128000 + 13 -53.753382 0.128000 + 14 -53.753382 0.128000 + 15 -53.752495 0.128000 + 16 -53.752495 0.128000 + 17 4.249035 0.128000 + 18 6.009620 0.128000 + 19 6.009620 0.128000 + 20 6.009620 0.128000 + 21 7.780981 0.128000 + 22 7.780981 0.128000 + 23 7.780981 0.128000 + 24 9.507462 0.128000 + 25 19.726753 0.000000 + 26 19.726753 0.000000 + 27 19.726753 0.000000 + 28 20.629830 0.000000 + 29 20.629830 0.000000 + 30 20.629830 0.000000 + 31 22.218355 0.000000 + 32 22.218355 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.392359 -0.000000 -0.000000 + -0.000000 +0.392359 -0.000000 + -0.000000 -0.000000 +0.392359 + TOTAL-PRESSURE: +0.392359 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010162826270 +2.010162826270 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010162826270 +0.000000000000 +2.010162826270 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010162826270 +2.010162826270 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.501234136848 + Volume (A^3)) = +64.979101168645 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020296397684 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020296397684 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020296397684 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248737879271 -0.000000000000 +0.000000000000 + -0.000000000000 +0.248737879271 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248737879271 + DONE : SETUP UNITCELL Time : 29.549409865000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020296397684 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020296397684 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020296397684 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524065720586 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 29.585201202000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198990303417 0.000000000000 0.000000000000 0.096000000000 + 3 0.149242727562 0.000000000000 0.000000000000 0.096000000000 + 4 0.198990303417 0.198990303417 0.000000000000 0.192000000000 + 5 0.198990303417 0.149242727562 0.000000000000 0.384000000000 + 6 0.149242727562 0.149242727562 0.000000000000 0.192000000000 + 7 0.198990303417 0.198990303417 0.198990303417 0.128000000000 + 8 0.198990303417 0.198990303417 0.149242727562 0.384000000000 + 9 0.149242727562 0.149242727562 0.198990303417 0.384000000000 + 10 0.149242727562 0.149242727562 0.149242727562 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 29.586058232000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 29.590855827000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 29.613057183000 (SEC) + + + ------------------------------------------- + RELAX CELL : 15 + RELAX IONS : 1 (in total: 15) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 15 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000058048 + Error Threshold = 0.000000000042 + + Energy Rydberg eV + E_KohnSham -553.644082573402 -7532.714186980772 + E_Harris -553.644082619529 -7532.714187608359 + E_band -143.168965623474 -1947.913709245375 + E_one_elec -336.131144023136 -4573.298833973292 + E_Hartree +137.227102128276 +1867.070508972477 + E_xc -62.651338505297 -852.415190998836 + E_Ewald -292.088660477724 -3974.070103684446 + E_demet -0.000041695522 -0.000567296676 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830633675971 +11.301350943897 + + charge density convergence is achieved + final etot is -7532.714186980772 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.269004 0.016000 + 2 -92.264142 0.016000 + 3 -92.264142 0.016000 + 4 -92.264142 0.016000 + 5 -53.769056 0.016000 + 6 -53.769056 0.016000 + 7 -53.769056 0.016000 + 8 -53.755608 0.016000 + 9 -53.755608 0.016000 + 10 -53.755608 0.016000 + 11 -53.755608 0.016000 + 12 -53.755608 0.016000 + 13 -53.755608 0.016000 + 14 -53.746314 0.016000 + 15 -53.746314 0.016000 + 16 -53.746314 0.016000 + 17 -0.082699 0.016000 + 18 8.196554 0.016000 + 19 8.196554 0.016000 + 20 8.196554 0.016000 + 21 9.574583 0.016000 + 22 9.574583 0.016000 + 23 9.574583 0.016000 + 24 16.495809 0.000000 + 25 16.495809 0.000000 + 26 16.495809 0.000000 + 27 16.827900 0.000000 + 28 16.827900 0.000000 + 29 16.827900 0.000000 + 30 16.827900 0.000000 + 31 16.827900 0.000000 + 32 16.827900 0.000000 + + 2/10 kpoint (Cartesian) = 0.198990 0.000000 0.000000 (439 pws) + 1 -92.268297 0.096000 + 2 -92.264330 0.096000 + 3 -92.263412 0.096000 + 4 -92.263412 0.096000 + 5 -53.767770 0.096000 + 6 -53.767770 0.096000 + 7 -53.766919 0.096000 + 8 -53.756891 0.096000 + 9 -53.756891 0.096000 + 10 -53.755637 0.096000 + 11 -53.755637 0.096000 + 12 -53.754719 0.096000 + 13 -53.754719 0.096000 + 14 -53.748521 0.096000 + 15 -53.747200 0.096000 + 16 -53.747200 0.096000 + 17 0.283650 0.096000 + 18 5.648611 0.096000 + 19 8.532569 0.096000 + 20 8.532569 0.096000 + 21 9.924147 0.096000 + 22 9.924147 0.096000 + 23 12.759423 0.000000 + 24 13.599129 0.000000 + 25 13.599129 0.000000 + 26 15.104814 0.000000 + 27 15.104814 0.000000 + 28 16.857875 0.000000 + 29 17.141529 0.000000 + 30 17.141529 0.000000 + 31 20.407478 0.000000 + 32 20.407478 0.000000 + + 3/10 kpoint (Cartesian) = 0.149243 0.000000 0.000000 (438 pws) + 1 -92.266880 0.096000 + 2 -92.264134 0.096000 + 3 -92.263638 0.096000 + 4 -92.263638 0.096000 + 5 -53.764406 0.096000 + 6 -53.764406 0.096000 + 7 -53.761291 0.096000 + 8 -53.760250 0.096000 + 9 -53.760250 0.096000 + 10 -53.755684 0.096000 + 11 -53.755684 0.096000 + 12 -53.754263 0.096000 + 13 -53.752394 0.096000 + 14 -53.752394 0.096000 + 15 -53.749522 0.096000 + 16 -53.749522 0.096000 + 17 1.376624 0.096000 + 18 3.177862 0.096000 + 19 9.542120 0.096000 + 20 9.542120 0.096000 + 21 10.906704 0.096000 + 22 10.906704 0.096000 + 23 11.229472 0.095991 + 24 11.229472 0.095991 + 25 12.933754 0.000000 + 26 12.933754 0.000000 + 27 17.134779 0.000000 + 28 17.939673 0.000000 + 29 18.083363 0.000000 + 30 18.083363 0.000000 + 31 19.653141 0.000000 + 32 19.653141 0.000000 + + 4/10 kpoint (Cartesian) = 0.198990 0.198990 0.000000 (440 pws) + 1 -92.268844 0.192000 + 2 -92.264190 0.192000 + 3 -92.264190 0.192000 + 4 -92.262756 0.192000 + 5 -53.766522 0.192000 + 6 -53.766313 0.192000 + 7 -53.766312 0.192000 + 8 -53.759028 0.192000 + 9 -53.755964 0.192000 + 10 -53.755964 0.192000 + 11 -53.754484 0.192000 + 12 -53.754483 0.192000 + 13 -53.754397 0.192000 + 14 -53.751519 0.192000 + 15 -53.748124 0.192000 + 16 -53.746878 0.192000 + 17 0.648957 0.192000 + 18 5.999346 0.192000 + 19 5.999346 0.192000 + 20 8.868824 0.192000 + 21 10.218851 0.192000 + 22 11.274729 0.176018 + 23 13.074684 0.000000 + 24 13.074684 0.000000 + 25 13.938421 0.000000 + 26 13.938421 0.000000 + 27 15.454624 0.000000 + 28 15.454624 0.000000 + 29 17.460059 0.000000 + 30 19.000507 0.000000 + 31 19.068765 0.000000 + 32 20.119045 0.000000 + + 5/10 kpoint (Cartesian) = 0.198990 0.149243 0.000000 (440 pws) + 1 -92.266416 0.384000 + 2 -92.264988 0.384000 + 3 -92.264051 0.384000 + 4 -92.264028 0.384000 + 5 -53.764572 0.384000 + 6 -53.763257 0.384000 + 7 -53.762295 0.384000 + 8 -53.761970 0.384000 + 9 -53.759224 0.384000 + 10 -53.756810 0.384000 + 11 -53.753990 0.384000 + 12 -53.753777 0.384000 + 13 -53.753540 0.384000 + 14 -53.751632 0.384000 + 15 -53.750545 0.384000 + 16 -53.748561 0.384000 + 17 1.738963 0.384000 + 18 3.535446 0.384000 + 19 7.046059 0.384000 + 20 8.764004 0.384000 + 21 9.879100 0.384000 + 22 11.398572 0.000000 + 23 11.567553 0.000000 + 24 13.005901 0.000000 + 25 14.304887 0.000000 + 26 14.955604 0.000000 + 27 15.860971 0.000000 + 28 16.308435 0.000000 + 29 16.647252 0.000000 + 30 17.567038 0.000000 + 31 17.978987 0.000000 + 32 21.736048 0.000000 + + 6/10 kpoint (Cartesian) = 0.149243 0.149243 0.000000 (435 pws) + 1 -92.264821 0.192000 + 2 -92.264783 0.192000 + 3 -92.264783 0.192000 + 4 -92.263961 0.192000 + 5 -53.763680 0.192000 + 6 -53.763680 0.192000 + 7 -53.763679 0.192000 + 8 -53.760817 0.192000 + 9 -53.760252 0.192000 + 10 -53.756540 0.192000 + 11 -53.756540 0.192000 + 12 -53.753225 0.192000 + 13 -53.751550 0.192000 + 14 -53.750854 0.192000 + 15 -53.750854 0.192000 + 16 -53.748678 0.192000 + 17 2.820289 0.192000 + 18 4.602847 0.192000 + 19 4.602847 0.192000 + 20 6.362273 0.192000 + 21 10.891490 0.192000 + 22 12.441066 0.000000 + 23 12.582556 0.000000 + 24 12.582556 0.000000 + 25 14.132109 0.000000 + 26 14.132109 0.000000 + 27 14.275999 0.000000 + 28 15.804526 0.000000 + 29 18.492762 0.000000 + 30 18.492762 0.000000 + 31 19.361309 0.000000 + 32 21.261308 0.000000 + + 7/10 kpoint (Cartesian) = 0.198990 0.198990 0.198990 (439 pws) + 1 -92.267317 0.128000 + 2 -92.263852 0.128000 + 3 -92.263852 0.128000 + 4 -92.263852 0.128000 + 5 -53.766164 0.128000 + 6 -53.766164 0.128000 + 7 -53.766164 0.128000 + 8 -53.756943 0.128000 + 9 -53.756943 0.128000 + 10 -53.756943 0.128000 + 11 -53.754554 0.128000 + 12 -53.753678 0.128000 + 13 -53.753678 0.128000 + 14 -53.753678 0.128000 + 15 -53.747595 0.128000 + 16 -53.747595 0.128000 + 17 1.013278 0.128000 + 18 6.349021 0.128000 + 19 6.349021 0.128000 + 20 6.349021 0.128000 + 21 11.504203 0.000000 + 22 11.504203 0.000000 + 23 11.504203 0.000000 + 24 13.485106 0.000000 + 25 13.485106 0.000000 + 26 13.485106 0.000000 + 27 16.575463 0.000000 + 28 17.774595 0.000000 + 29 17.774595 0.000000 + 30 17.774595 0.000000 + 31 19.415743 0.000000 + 32 19.415743 0.000000 + + 8/10 kpoint (Cartesian) = 0.198990 0.198990 0.149243 (439 pws) + 1 -92.265848 0.384000 + 2 -92.265351 0.384000 + 3 -92.263386 0.384000 + 4 -92.263386 0.384000 + 5 -53.765914 0.384000 + 6 -53.765913 0.384000 + 7 -53.763977 0.384000 + 8 -53.759648 0.384000 + 9 -53.757933 0.384000 + 10 -53.757933 0.384000 + 11 -53.752980 0.384000 + 12 -53.752980 0.384000 + 13 -53.752704 0.384000 + 14 -53.751796 0.384000 + 15 -53.749472 0.384000 + 16 -53.749027 0.384000 + 17 2.100360 0.384000 + 18 3.892171 0.384000 + 19 7.387999 0.384000 + 20 7.387999 0.384000 + 21 9.146694 0.384000 + 22 9.146694 0.384000 + 23 12.544698 0.000000 + 24 14.242593 0.000000 + 25 14.460871 0.000000 + 26 14.460871 0.000000 + 27 16.214317 0.000000 + 28 16.214317 0.000000 + 29 17.807901 0.000000 + 30 18.719432 0.000000 + 31 20.295026 0.000000 + 32 20.431522 0.000000 + + 9/10 kpoint (Cartesian) = 0.149243 0.149243 0.198990 (435 pws) + 1 -92.265301 0.384000 + 2 -92.264406 0.384000 + 3 -92.264406 0.384000 + 4 -92.264230 0.384000 + 5 -53.767134 0.384000 + 6 -53.766379 0.384000 + 7 -53.766379 0.384000 + 8 -53.763904 0.384000 + 9 -53.755879 0.384000 + 10 -53.753892 0.384000 + 11 -53.753892 0.384000 + 12 -53.751274 0.384000 + 13 -53.751109 0.384000 + 14 -53.750827 0.384000 + 15 -53.750827 0.384000 + 16 -53.748951 0.384000 + 17 3.178917 0.384000 + 18 4.956863 0.384000 + 19 4.956863 0.384000 + 20 6.707181 0.384000 + 21 8.459528 0.384000 + 22 10.175566 0.384000 + 23 10.175566 0.384000 + 24 11.887340 0.000000 + 25 15.500665 0.000000 + 26 17.121213 0.000000 + 27 17.121213 0.000000 + 28 18.750875 0.000000 + 29 18.822573 0.000000 + 30 18.822573 0.000000 + 31 19.678226 0.000000 + 32 21.572163 0.000000 + + 10/10 kpoint (Cartesian) = 0.149243 0.149243 0.149243 (440 pws) + 1 -92.264669 0.128000 + 2 -92.264669 0.128000 + 3 -92.264669 0.128000 + 4 -92.264256 0.128000 + 5 -53.769193 0.128000 + 6 -53.769193 0.128000 + 7 -53.769193 0.128000 + 8 -53.767861 0.128000 + 9 -53.751390 0.128000 + 10 -53.751390 0.128000 + 11 -53.751390 0.128000 + 12 -53.750554 0.128000 + 13 -53.750554 0.128000 + 14 -53.750554 0.128000 + 15 -53.749666 0.128000 + 16 -53.749666 0.128000 + 17 4.249324 0.128000 + 18 6.009927 0.128000 + 19 6.009927 0.128000 + 20 6.009927 0.128000 + 21 7.781338 0.128000 + 22 7.781338 0.128000 + 23 7.781338 0.128000 + 24 9.507835 0.128000 + 25 19.727292 0.000000 + 26 19.727292 0.000000 + 27 19.727292 0.000000 + 28 20.630443 0.000000 + 29 20.630443 0.000000 + 30 20.630443 0.000000 + 31 22.218990 0.000000 + 32 22.218990 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.945054 +0.000000 +0.000000 + +0.000000 -0.945054 +0.000000 + +0.000000 +0.000000 -0.945054 + TOTAL-PRESSURE: -0.945054 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010148198842 +2.010148198842 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010148198842 +0.000000000000 +2.010148198842 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010148198842 +2.010148198842 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.531832769624 + Volume (A^3)) = +64.983635412793 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020389907654 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020389907654 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020389907654 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248732093894 -0.000000000000 +0.000000000000 + -0.000000000000 +0.248732093894 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248732093894 + DONE : SETUP UNITCELL Time : 30.389808724000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020389907654 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020389907654 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020389907654 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524473321096 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 30.426079559000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198985675115 0.000000000000 0.000000000000 0.096000000000 + 3 0.149239256336 0.000000000000 0.000000000000 0.096000000000 + 4 0.198985675115 0.198985675115 0.000000000000 0.192000000000 + 5 0.198985675115 0.149239256336 0.000000000000 0.384000000000 + 6 0.149239256336 0.149239256336 0.000000000000 0.192000000000 + 7 0.198985675115 0.198985675115 0.198985675115 0.128000000000 + 8 0.198985675115 0.198985675115 0.149239256336 0.384000000000 + 9 0.149239256336 0.149239256336 0.198985675115 0.384000000000 + 10 0.149239256336 0.149239256336 0.149239256336 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 30.426366923000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 30.431178813000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 30.453299759000 (SEC) + + + ------------------------------------------- + RELAX CELL : 16 + RELAX IONS : 1 (in total: 16) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 16 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000319287 + Error Threshold = 0.000000000216 + + Energy Rydberg eV + E_KohnSham -553.644082576494 -7532.714187022842 + E_Harris -553.644082704814 -7532.714188768720 + E_Fermi +0.830541212143 +11.300092908978 + + PW ALGORITHM --------------- ION= 16 ELEC= 2-------------------------------- + + Density error is 0.000000132672 + Error Threshold = 0.000000000726 + + Energy Rydberg eV + E_KohnSham -553.644082480480 -7532.714185716506 + E_Harris -553.644082582062 -7532.714187098597 + E_Fermi +0.830546162732 +11.300160265184 + + PW ALGORITHM --------------- ION= 16 ELEC= 3-------------------------------- + + Density error is 0.000000006130 + Error Threshold = 0.000000000302 + + Energy Rydberg eV + E_KohnSham -553.644082515348 -7532.714186190909 + E_Harris -553.644082520325 -7532.714186258620 + E_band -143.174244386512 -1947.985530501072 + E_one_elec -336.142424115153 -4573.452307498688 + E_Hartree +137.231557800074 +1867.131131497345 + E_xc -62.651307694931 -852.414771802306 + E_Ewald -292.081866807836 -3973.977671063637 + E_demet -0.000041697502 -0.000567323622 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830554931640 +11.300279572306 + + charge density convergence is achieved + final etot is -7532.714186190909 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.271350 0.016000 + 2 -92.266489 0.016000 + 3 -92.266489 0.016000 + 4 -92.266489 0.016000 + 5 -53.770874 0.016000 + 6 -53.770874 0.016000 + 7 -53.770874 0.016000 + 8 -53.757431 0.016000 + 9 -53.757431 0.016000 + 10 -53.757431 0.016000 + 11 -53.757431 0.016000 + 12 -53.757431 0.016000 + 13 -53.757431 0.016000 + 14 -53.748140 0.016000 + 15 -53.748140 0.016000 + 16 -53.748140 0.016000 + 17 -0.083180 0.016000 + 18 8.195755 0.016000 + 19 8.195755 0.016000 + 20 8.195755 0.016000 + 21 9.573617 0.016000 + 22 9.573617 0.016000 + 23 9.573617 0.016000 + 24 16.494861 0.000000 + 25 16.494861 0.000000 + 26 16.494861 0.000000 + 27 16.826566 0.000000 + 28 16.826566 0.000000 + 29 16.826566 0.000000 + 30 16.826566 0.000000 + 31 16.826566 0.000000 + 32 16.826566 0.000000 + + 2/10 kpoint (Cartesian) = 0.198986 0.000000 0.000000 (439 pws) + 1 -92.270642 0.096000 + 2 -92.266676 0.096000 + 3 -92.265758 0.096000 + 4 -92.265758 0.096000 + 5 -53.769589 0.096000 + 6 -53.769589 0.096000 + 7 -53.768738 0.096000 + 8 -53.758713 0.096000 + 9 -53.758713 0.096000 + 10 -53.757460 0.096000 + 11 -53.757460 0.096000 + 12 -53.756543 0.096000 + 13 -53.756543 0.096000 + 14 -53.750346 0.096000 + 15 -53.749026 0.096000 + 16 -53.749026 0.096000 + 17 0.283152 0.096000 + 18 5.647877 0.096000 + 19 8.531757 0.096000 + 20 8.531757 0.096000 + 21 9.923175 0.096000 + 22 9.923175 0.096000 + 23 12.758373 0.000000 + 24 13.598125 0.000000 + 25 13.598125 0.000000 + 26 15.103489 0.000000 + 27 15.103489 0.000000 + 28 16.856909 0.000000 + 29 17.140186 0.000000 + 30 17.140186 0.000000 + 31 20.406166 0.000000 + 32 20.406166 0.000000 + + 3/10 kpoint (Cartesian) = 0.149239 0.000000 0.000000 (438 pws) + 1 -92.269225 0.096000 + 2 -92.266480 0.096000 + 3 -92.265984 0.096000 + 4 -92.265984 0.096000 + 5 -53.766226 0.096000 + 6 -53.766226 0.096000 + 7 -53.763112 0.096000 + 8 -53.762071 0.096000 + 9 -53.762071 0.096000 + 10 -53.757507 0.096000 + 11 -53.757507 0.096000 + 12 -53.756086 0.096000 + 13 -53.754218 0.096000 + 14 -53.754218 0.096000 + 15 -53.751347 0.096000 + 16 -53.751347 0.096000 + 17 1.376075 0.096000 + 18 3.177231 0.096000 + 19 9.541271 0.096000 + 20 9.541271 0.096000 + 21 10.905768 0.096000 + 22 10.905768 0.096000 + 23 11.228559 0.095991 + 24 11.228559 0.095991 + 25 12.932425 0.000000 + 26 12.932425 0.000000 + 27 17.133563 0.000000 + 28 17.938655 0.000000 + 29 18.081991 0.000000 + 30 18.081991 0.000000 + 31 19.651720 0.000000 + 32 19.651720 0.000000 + + 4/10 kpoint (Cartesian) = 0.198986 0.198986 0.000000 (440 pws) + 1 -92.271190 0.192000 + 2 -92.266537 0.192000 + 3 -92.266537 0.192000 + 4 -92.265102 0.192000 + 5 -53.768342 0.192000 + 6 -53.768132 0.192000 + 7 -53.768132 0.192000 + 8 -53.760850 0.192000 + 9 -53.757787 0.192000 + 10 -53.757787 0.192000 + 11 -53.756307 0.192000 + 12 -53.756307 0.192000 + 13 -53.756220 0.192000 + 14 -53.753344 0.192000 + 15 -53.749950 0.192000 + 16 -53.748704 0.192000 + 17 0.648442 0.192000 + 18 5.998597 0.192000 + 19 5.998597 0.192000 + 20 8.868000 0.192000 + 21 10.217932 0.192000 + 22 11.273657 0.176018 + 23 13.073648 0.000000 + 24 13.073648 0.000000 + 25 13.937402 0.000000 + 26 13.937402 0.000000 + 27 15.453265 0.000000 + 28 15.453265 0.000000 + 29 17.458704 0.000000 + 30 18.999267 0.000000 + 31 19.067433 0.000000 + 32 20.117584 0.000000 + + 5/10 kpoint (Cartesian) = 0.198986 0.149239 0.000000 (440 pws) + 1 -92.268761 0.384000 + 2 -92.267334 0.384000 + 3 -92.266398 0.384000 + 4 -92.266374 0.384000 + 5 -53.766392 0.384000 + 6 -53.765078 0.384000 + 7 -53.764115 0.384000 + 8 -53.763791 0.384000 + 9 -53.761046 0.384000 + 10 -53.758632 0.384000 + 11 -53.755814 0.384000 + 12 -53.755600 0.384000 + 13 -53.755363 0.384000 + 14 -53.753457 0.384000 + 15 -53.752370 0.384000 + 16 -53.750387 0.384000 + 17 1.738397 0.384000 + 18 3.534799 0.384000 + 19 7.045270 0.384000 + 20 8.763162 0.384000 + 21 9.878238 0.384000 + 22 11.397475 0.000000 + 23 11.566626 0.000000 + 24 13.004852 0.000000 + 25 14.303571 0.000000 + 26 14.954541 0.000000 + 27 15.859688 0.000000 + 28 16.307196 0.000000 + 29 16.646115 0.000000 + 30 17.565667 0.000000 + 31 17.977609 0.000000 + 32 21.734688 0.000000 + + 6/10 kpoint (Cartesian) = 0.149239 0.149239 0.000000 (435 pws) + 1 -92.267166 0.192000 + 2 -92.267129 0.192000 + 3 -92.267129 0.192000 + 4 -92.266307 0.192000 + 5 -53.765500 0.192000 + 6 -53.765500 0.192000 + 7 -53.765499 0.192000 + 8 -53.762638 0.192000 + 9 -53.762073 0.192000 + 10 -53.758363 0.192000 + 11 -53.758363 0.192000 + 12 -53.755049 0.192000 + 13 -53.753375 0.192000 + 14 -53.752679 0.192000 + 15 -53.752679 0.192000 + 16 -53.750504 0.192000 + 17 2.819674 0.192000 + 18 4.602155 0.192000 + 19 4.602155 0.192000 + 20 6.361510 0.192000 + 21 10.890589 0.192000 + 22 12.439923 0.000000 + 23 12.581588 0.000000 + 24 12.581588 0.000000 + 25 14.130900 0.000000 + 26 14.130900 0.000000 + 27 14.274962 0.000000 + 28 15.803234 0.000000 + 29 18.491385 0.000000 + 30 18.491385 0.000000 + 31 19.359885 0.000000 + 32 21.259849 0.000000 + + 7/10 kpoint (Cartesian) = 0.198986 0.198986 0.198986 (439 pws) + 1 -92.269663 0.128000 + 2 -92.266198 0.128000 + 3 -92.266198 0.128000 + 4 -92.266198 0.128000 + 5 -53.767984 0.128000 + 6 -53.767984 0.128000 + 7 -53.767984 0.128000 + 8 -53.758766 0.128000 + 9 -53.758766 0.128000 + 10 -53.758766 0.128000 + 11 -53.756377 0.128000 + 12 -53.755502 0.128000 + 13 -53.755501 0.128000 + 14 -53.755501 0.128000 + 15 -53.749421 0.128000 + 16 -53.749421 0.128000 + 17 1.012745 0.128000 + 18 6.348258 0.128000 + 19 6.348258 0.128000 + 20 6.348258 0.128000 + 21 11.503238 0.000000 + 22 11.503238 0.000000 + 23 11.503238 0.000000 + 24 13.483982 0.000000 + 25 13.483982 0.000000 + 26 13.483982 0.000000 + 27 16.574265 0.000000 + 28 17.773230 0.000000 + 29 17.773230 0.000000 + 30 17.773230 0.000000 + 31 19.414389 0.000000 + 32 19.414389 0.000000 + + 8/10 kpoint (Cartesian) = 0.198986 0.198986 0.149239 (439 pws) + 1 -92.268193 0.384000 + 2 -92.267697 0.384000 + 3 -92.265732 0.384000 + 4 -92.265732 0.384000 + 5 -53.767733 0.384000 + 6 -53.767733 0.384000 + 7 -53.765797 0.384000 + 8 -53.761470 0.384000 + 9 -53.759756 0.384000 + 10 -53.759755 0.384000 + 11 -53.754804 0.384000 + 12 -53.754804 0.384000 + 13 -53.754528 0.384000 + 14 -53.753620 0.384000 + 15 -53.751298 0.384000 + 16 -53.750853 0.384000 + 17 2.099777 0.384000 + 18 3.891509 0.384000 + 19 7.387205 0.384000 + 20 7.387205 0.384000 + 21 9.145795 0.384000 + 22 9.145795 0.384000 + 23 12.543673 0.000000 + 24 14.241493 0.000000 + 25 14.459750 0.000000 + 26 14.459750 0.000000 + 27 16.212994 0.000000 + 28 16.212994 0.000000 + 29 17.806639 0.000000 + 30 18.718037 0.000000 + 31 20.293579 0.000000 + 32 20.430097 0.000000 + + 9/10 kpoint (Cartesian) = 0.149239 0.149239 0.198986 (435 pws) + 1 -92.267647 0.384000 + 2 -92.266752 0.384000 + 3 -92.266752 0.384000 + 4 -92.266576 0.384000 + 5 -53.768953 0.384000 + 6 -53.768198 0.384000 + 7 -53.768198 0.384000 + 8 -53.765724 0.384000 + 9 -53.757702 0.384000 + 10 -53.755716 0.384000 + 11 -53.755716 0.384000 + 12 -53.753099 0.384000 + 13 -53.752933 0.384000 + 14 -53.752652 0.384000 + 15 -53.752652 0.384000 + 16 -53.750776 0.384000 + 17 3.178286 0.384000 + 18 4.956156 0.384000 + 19 4.956156 0.384000 + 20 6.706411 0.384000 + 21 8.458653 0.384000 + 22 10.174631 0.384000 + 23 10.174631 0.384000 + 24 11.886334 0.000000 + 25 15.499463 0.000000 + 26 17.119957 0.000000 + 27 17.119957 0.000000 + 28 18.749520 0.000000 + 29 18.821172 0.000000 + 30 18.821172 0.000000 + 31 19.676791 0.000000 + 32 21.570685 0.000000 + + 10/10 kpoint (Cartesian) = 0.149239 0.149239 0.149239 (440 pws) + 1 -92.267015 0.128000 + 2 -92.267015 0.128000 + 3 -92.267015 0.128000 + 4 -92.266602 0.128000 + 5 -53.771011 0.128000 + 6 -53.771011 0.128000 + 7 -53.771011 0.128000 + 8 -53.769680 0.128000 + 9 -53.753215 0.128000 + 10 -53.753215 0.128000 + 11 -53.753215 0.128000 + 12 -53.752379 0.128000 + 13 -53.752379 0.128000 + 14 -53.752379 0.128000 + 15 -53.751492 0.128000 + 16 -53.751492 0.128000 + 17 4.248647 0.128000 + 18 6.009185 0.128000 + 19 6.009185 0.128000 + 20 6.009185 0.128000 + 21 7.780488 0.128000 + 22 7.780488 0.128000 + 23 7.780488 0.128000 + 24 9.506922 0.128000 + 25 19.725921 0.000000 + 26 19.725921 0.000000 + 27 19.725921 0.000000 + 28 20.628977 0.000000 + 29 20.628977 0.000000 + 30 20.628977 0.000000 + 31 22.217457 0.000000 + 32 22.217457 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.567279 +0.000000 -0.000000 + +0.000000 -0.567279 +0.000000 + -0.000000 +0.000000 -0.567279 + TOTAL-PRESSURE: -0.567279 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010194953827 +2.010194953827 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010194953827 +0.000000000000 +2.010194953827 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010194953827 +2.010194953827 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.528053600982 + Volume (A^3)) = +64.983075398447 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020378358683 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020378358683 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020378358683 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248732808404 -0.000000000000 +0.000000000000 + -0.000000000000 +0.248732808404 -0.000000000000 + +0.000000000000 -0.000000000000 +0.248732808404 + DONE : SETUP UNITCELL Time : 31.868560427000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020378358683 +0.000000000000 -0.000000000000 + +0.000000000000 +4.020378358683 +0.000000000000 + -0.000000000000 +0.000000000000 +4.020378358683 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524422980296 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 31.904804528000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198986246723 0.000000000000 0.000000000000 0.096000000000 + 3 0.149239685042 0.000000000000 0.000000000000 0.096000000000 + 4 0.198986246723 0.198986246723 0.000000000000 0.192000000000 + 5 0.198986246723 0.149239685042 0.000000000000 0.384000000000 + 6 0.149239685042 0.149239685042 0.000000000000 0.192000000000 + 7 0.198986246723 0.198986246723 0.198986246723 0.128000000000 + 8 0.198986246723 0.198986246723 0.149239685042 0.384000000000 + 9 0.149239685042 0.149239685042 0.198986246723 0.384000000000 + 10 0.149239685042 0.149239685042 0.149239685042 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 31.905312521000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 31.910110275000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 31.932227081000 (SEC) + + + ------------------------------------------- + RELAX CELL : 17 + RELAX IONS : 1 (in total: 17) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 17 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000001106 + Error Threshold = 0.000000000001 + + Energy Rydberg eV + E_KohnSham -553.644082525840 -7532.714186333653 + E_Harris -553.644082526661 -7532.714186344824 + E_band -143.174596570877 -1947.990322215194 + E_one_elec -336.141335244919 -4573.437492659130 + E_Hartree +137.231372300185 +1867.128607641878 + E_xc -62.651372039113 -852.415647249819 + E_Ewald -292.082705844588 -3973.989086744295 + E_demet -0.000041697404 -0.000567322285 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830562603328 +11.300383950975 + + charge density convergence is achieved + final etot is -7532.714186333653 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.271624 0.016000 + 2 -92.266764 0.016000 + 3 -92.266763 0.016000 + 4 -92.266763 0.016000 + 5 -53.771022 0.016000 + 6 -53.771022 0.016000 + 7 -53.771022 0.016000 + 8 -53.757578 0.016000 + 9 -53.757578 0.016000 + 10 -53.757578 0.016000 + 11 -53.757578 0.016000 + 12 -53.757578 0.016000 + 13 -53.757578 0.016000 + 14 -53.748287 0.016000 + 15 -53.748287 0.016000 + 16 -53.748287 0.016000 + 17 -0.083136 0.016000 + 18 8.195837 0.016000 + 19 8.195837 0.016000 + 20 8.195837 0.016000 + 21 9.573717 0.016000 + 22 9.573717 0.016000 + 23 9.573717 0.016000 + 24 16.494979 0.000000 + 25 16.494979 0.000000 + 26 16.494979 0.000000 + 27 16.826698 0.000000 + 28 16.826698 0.000000 + 29 16.826698 0.000000 + 30 16.826698 0.000000 + 31 16.826698 0.000000 + 32 16.826698 0.000000 + + 2/10 kpoint (Cartesian) = 0.198986 0.000000 0.000000 (439 pws) + 1 -92.270917 0.096000 + 2 -92.266951 0.096000 + 3 -92.266033 0.096000 + 4 -92.266033 0.096000 + 5 -53.769736 0.096000 + 6 -53.769736 0.096000 + 7 -53.768886 0.096000 + 8 -53.758860 0.096000 + 9 -53.758860 0.096000 + 10 -53.757607 0.096000 + 11 -53.757607 0.096000 + 12 -53.756690 0.096000 + 13 -53.756690 0.096000 + 14 -53.750493 0.096000 + 15 -53.749173 0.096000 + 16 -53.749173 0.096000 + 17 0.283198 0.096000 + 18 5.647949 0.096000 + 19 8.531840 0.096000 + 20 8.531840 0.096000 + 21 9.923276 0.096000 + 22 9.923276 0.096000 + 23 12.758484 0.000000 + 24 13.598233 0.000000 + 25 13.598233 0.000000 + 26 15.103617 0.000000 + 27 15.103617 0.000000 + 28 16.857029 0.000000 + 29 17.140319 0.000000 + 30 17.140319 0.000000 + 31 20.406311 0.000000 + 32 20.406311 0.000000 + + 3/10 kpoint (Cartesian) = 0.149240 0.000000 0.000000 (438 pws) + 1 -92.269500 0.096000 + 2 -92.266754 0.096000 + 3 -92.266259 0.096000 + 4 -92.266259 0.096000 + 5 -53.766373 0.096000 + 6 -53.766373 0.096000 + 7 -53.763259 0.096000 + 8 -53.762219 0.096000 + 9 -53.762219 0.096000 + 10 -53.757655 0.096000 + 11 -53.757654 0.096000 + 12 -53.756233 0.096000 + 13 -53.754365 0.096000 + 14 -53.754365 0.096000 + 15 -53.751494 0.096000 + 16 -53.751494 0.096000 + 17 1.376126 0.096000 + 18 3.177292 0.096000 + 19 9.541359 0.096000 + 20 9.541359 0.096000 + 21 10.905871 0.096000 + 22 10.905871 0.096000 + 23 11.228655 0.095991 + 24 11.228655 0.095991 + 25 12.932547 0.000000 + 26 12.932547 0.000000 + 27 17.133695 0.000000 + 28 17.938781 0.000000 + 29 18.082128 0.000000 + 30 18.082128 0.000000 + 31 19.651864 0.000000 + 32 19.651864 0.000000 + + 4/10 kpoint (Cartesian) = 0.198986 0.198986 0.000000 (440 pws) + 1 -92.271465 0.192000 + 2 -92.266812 0.192000 + 3 -92.266811 0.192000 + 4 -92.265376 0.192000 + 5 -53.768489 0.192000 + 6 -53.768279 0.192000 + 7 -53.768279 0.192000 + 8 -53.760997 0.192000 + 9 -53.757934 0.192000 + 10 -53.757934 0.192000 + 11 -53.756454 0.192000 + 12 -53.756454 0.192000 + 13 -53.756368 0.192000 + 14 -53.753491 0.192000 + 15 -53.750097 0.192000 + 16 -53.748851 0.192000 + 17 0.648489 0.192000 + 18 5.998672 0.192000 + 19 5.998672 0.192000 + 20 8.868085 0.192000 + 21 10.218032 0.192000 + 22 11.273761 0.176018 + 23 13.073759 0.000000 + 24 13.073759 0.000000 + 25 13.937512 0.000000 + 26 13.937512 0.000000 + 27 15.453395 0.000000 + 28 15.453395 0.000000 + 29 17.458838 0.000000 + 30 18.999403 0.000000 + 31 19.067578 0.000000 + 32 20.117733 0.000000 + + 5/10 kpoint (Cartesian) = 0.198986 0.149240 0.000000 (440 pws) + 1 -92.269036 0.384000 + 2 -92.267609 0.384000 + 3 -92.266672 0.384000 + 4 -92.266649 0.384000 + 5 -53.766539 0.384000 + 6 -53.765225 0.384000 + 7 -53.764262 0.384000 + 8 -53.763938 0.384000 + 9 -53.761193 0.384000 + 10 -53.758779 0.384000 + 11 -53.755961 0.384000 + 12 -53.755747 0.384000 + 13 -53.755510 0.384000 + 14 -53.753604 0.384000 + 15 -53.752517 0.384000 + 16 -53.750534 0.384000 + 17 1.738450 0.384000 + 18 3.534862 0.384000 + 19 7.045350 0.384000 + 20 8.763250 0.384000 + 21 9.878328 0.384000 + 22 11.397585 0.000000 + 23 11.566724 0.000000 + 24 13.004965 0.000000 + 25 14.303696 0.000000 + 26 14.954657 0.000000 + 27 15.859817 0.000000 + 28 16.307326 0.000000 + 29 16.646239 0.000000 + 30 17.565805 0.000000 + 31 17.977749 0.000000 + 32 21.734839 0.000000 + + 6/10 kpoint (Cartesian) = 0.149240 0.149240 0.000000 (435 pws) + 1 -92.267441 0.192000 + 2 -92.267404 0.192000 + 3 -92.267404 0.192000 + 4 -92.266582 0.192000 + 5 -53.765647 0.192000 + 6 -53.765647 0.192000 + 7 -53.765646 0.192000 + 8 -53.762785 0.192000 + 9 -53.762221 0.192000 + 10 -53.758510 0.192000 + 11 -53.758510 0.192000 + 12 -53.755196 0.192000 + 13 -53.753522 0.192000 + 14 -53.752826 0.192000 + 15 -53.752825 0.192000 + 16 -53.750651 0.192000 + 17 2.819733 0.192000 + 18 4.602223 0.192000 + 19 4.602223 0.192000 + 20 6.361586 0.192000 + 21 10.890684 0.192000 + 22 12.440037 0.000000 + 23 12.581692 0.000000 + 24 12.581692 0.000000 + 25 14.131023 0.000000 + 26 14.131023 0.000000 + 27 14.275074 0.000000 + 28 15.803364 0.000000 + 29 18.491526 0.000000 + 30 18.491526 0.000000 + 31 19.360028 0.000000 + 32 21.260006 0.000000 + + 7/10 kpoint (Cartesian) = 0.198986 0.198986 0.198986 (439 pws) + 1 -92.269937 0.128000 + 2 -92.266473 0.128000 + 3 -92.266473 0.128000 + 4 -92.266473 0.128000 + 5 -53.768131 0.128000 + 6 -53.768131 0.128000 + 7 -53.768131 0.128000 + 8 -53.758913 0.128000 + 9 -53.758913 0.128000 + 10 -53.758913 0.128000 + 11 -53.756524 0.128000 + 12 -53.755649 0.128000 + 13 -53.755649 0.128000 + 14 -53.755648 0.128000 + 15 -53.749568 0.128000 + 16 -53.749568 0.128000 + 17 1.012795 0.128000 + 18 6.348335 0.128000 + 19 6.348335 0.128000 + 20 6.348335 0.128000 + 21 11.503340 0.000000 + 22 11.503340 0.000000 + 23 11.503340 0.000000 + 24 13.484098 0.000000 + 25 13.484098 0.000000 + 26 13.484098 0.000000 + 27 16.574393 0.000000 + 28 17.773366 0.000000 + 29 17.773366 0.000000 + 30 17.773366 0.000000 + 31 19.414536 0.000000 + 32 19.414536 0.000000 + + 8/10 kpoint (Cartesian) = 0.198986 0.198986 0.149240 (439 pws) + 1 -92.268468 0.384000 + 2 -92.267972 0.384000 + 3 -92.266007 0.384000 + 4 -92.266007 0.384000 + 5 -53.767880 0.384000 + 6 -53.767880 0.384000 + 7 -53.765944 0.384000 + 8 -53.761617 0.384000 + 9 -53.759903 0.384000 + 10 -53.759902 0.384000 + 11 -53.754951 0.384000 + 12 -53.754951 0.384000 + 13 -53.754675 0.384000 + 14 -53.753767 0.384000 + 15 -53.751445 0.384000 + 16 -53.751000 0.384000 + 17 2.099832 0.384000 + 18 3.891573 0.384000 + 19 7.387286 0.384000 + 20 7.387286 0.384000 + 21 9.145886 0.384000 + 22 9.145886 0.384000 + 23 12.543781 0.000000 + 24 14.241609 0.000000 + 25 14.459869 0.000000 + 26 14.459869 0.000000 + 27 16.213125 0.000000 + 28 16.213125 0.000000 + 29 17.806774 0.000000 + 30 18.718177 0.000000 + 31 20.293726 0.000000 + 32 20.430249 0.000000 + + 9/10 kpoint (Cartesian) = 0.149240 0.149240 0.198986 (435 pws) + 1 -92.267922 0.384000 + 2 -92.267027 0.384000 + 3 -92.267027 0.384000 + 4 -92.266851 0.384000 + 5 -53.769100 0.384000 + 6 -53.768346 0.384000 + 7 -53.768345 0.384000 + 8 -53.765871 0.384000 + 9 -53.757849 0.384000 + 10 -53.755863 0.384000 + 11 -53.755863 0.384000 + 12 -53.753246 0.384000 + 13 -53.753080 0.384000 + 14 -53.752799 0.384000 + 15 -53.752799 0.384000 + 16 -53.750923 0.384000 + 17 3.178347 0.384000 + 18 4.956226 0.384000 + 19 4.956226 0.384000 + 20 6.706489 0.384000 + 21 8.458741 0.384000 + 22 10.174727 0.384000 + 23 10.174727 0.384000 + 24 11.886439 0.000000 + 25 15.499588 0.000000 + 26 17.120090 0.000000 + 27 17.120090 0.000000 + 28 18.749661 0.000000 + 29 18.821315 0.000000 + 30 18.821315 0.000000 + 31 19.676936 0.000000 + 32 21.570843 0.000000 + + 10/10 kpoint (Cartesian) = 0.149240 0.149240 0.149240 (440 pws) + 1 -92.267290 0.128000 + 2 -92.267290 0.128000 + 3 -92.267290 0.128000 + 4 -92.266876 0.128000 + 5 -53.771159 0.128000 + 6 -53.771159 0.128000 + 7 -53.771159 0.128000 + 8 -53.769827 0.128000 + 9 -53.753362 0.128000 + 10 -53.753362 0.128000 + 11 -53.753362 0.128000 + 12 -53.752526 0.128000 + 13 -53.752526 0.128000 + 14 -53.752526 0.128000 + 15 -53.751639 0.128000 + 16 -53.751639 0.128000 + 17 4.248713 0.128000 + 18 6.009259 0.128000 + 19 6.009259 0.128000 + 20 6.009259 0.128000 + 21 7.780572 0.128000 + 22 7.780573 0.128000 + 23 7.780573 0.128000 + 24 9.507015 0.128000 + 25 19.726066 0.000000 + 26 19.726066 0.000000 + 27 19.726066 0.000000 + 28 20.629126 0.000000 + 29 20.629126 0.000000 + 30 20.629126 0.000000 + 31 22.217614 0.000000 + 32 22.217614 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.439537 -0.000000 -0.000000 + -0.000000 -0.439537 +0.000000 + -0.000000 +0.000000 -0.439537 + TOTAL-PRESSURE: -0.439537 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010189179341 +2.010189179341 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010189179341 +0.000000000000 +2.010189179341 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010189179341 +2.010189179341 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.585475286674 + Volume (A^3)) = +64.991584404200 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020553829651 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020553829651 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020553829651 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248721952838 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248721952838 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248721952838 + DONE : SETUP UNITCELL Time : 32.716579663000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020553829651 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020553829651 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020553829651 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.525187840515 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 32.753273610000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198977562270 0.000000000000 0.000000000000 0.096000000000 + 3 0.149233171703 0.000000000000 0.000000000000 0.096000000000 + 4 0.198977562270 0.198977562270 0.000000000000 0.192000000000 + 5 0.198977562270 0.149233171703 0.000000000000 0.384000000000 + 6 0.149233171703 0.149233171703 0.000000000000 0.192000000000 + 7 0.198977562270 0.198977562270 0.198977562270 0.128000000000 + 8 0.198977562270 0.198977562270 0.149233171703 0.384000000000 + 9 0.149233171703 0.149233171703 0.198977562270 0.384000000000 + 10 0.149233171703 0.149233171703 0.149233171703 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 32.753505502000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 32.758352459000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 32.780586284000 (SEC) + + + ------------------------------------------- + RELAX CELL : 18 + RELAX IONS : 1 (in total: 18) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 18 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000841554 + Error Threshold = 0.000000000550 + + Energy Rydberg eV + E_KohnSham -553.644082520607 -7532.714186262463 + E_Harris -553.644082856945 -7532.714190838577 + E_Fermi +0.830402254445 +11.298202292498 + + PW ALGORITHM --------------- ION= 18 ELEC= 2-------------------------------- + + Density error is 0.000000349935 + Error Threshold = 0.000000001913 + + Energy Rydberg eV + E_KohnSham -553.644082269059 -7532.714182839976 + E_Harris -553.644082535300 -7532.714186462361 + E_Fermi +0.830410044586 +11.298308282806 + + PW ALGORITHM --------------- ION= 18 ELEC= 3-------------------------------- + + Density error is 0.000000016223 + Error Threshold = 0.000000000795 + + Energy Rydberg eV + E_KohnSham -553.644082360227 -7532.714184080372 + E_Harris -553.644082373401 -7532.714184259621 + E_band -143.178977325920 -1948.049925445309 + E_one_elec -336.160770379080 -4573.701921225109 + E_Hartree +137.237660541395 +1867.214163552740 + E_xc -62.650972483795 -852.410211020826 + E_Ewald -292.069958338313 -3973.815648023668 + E_demet -0.000041700434 -0.000567363509 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830423810511 +11.298495577818 + + charge density convergence is achieved + final etot is -7532.714184080372 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.272788 0.016000 + 2 -92.267930 0.016000 + 3 -92.267929 0.016000 + 4 -92.267929 0.016000 + 5 -53.772419 0.016000 + 6 -53.772419 0.016000 + 7 -53.772419 0.016000 + 8 -53.758983 0.016000 + 9 -53.758983 0.016000 + 10 -53.758983 0.016000 + 11 -53.758982 0.016000 + 12 -53.758982 0.016000 + 13 -53.758982 0.016000 + 14 -53.749696 0.016000 + 15 -53.749696 0.016000 + 16 -53.749696 0.016000 + 17 -0.083977 0.016000 + 18 8.194406 0.016000 + 19 8.194406 0.016000 + 20 8.194406 0.016000 + 21 9.571992 0.016000 + 22 9.571992 0.016000 + 23 9.571992 0.016000 + 24 16.493159 0.000000 + 25 16.493159 0.000000 + 26 16.493159 0.000000 + 27 16.824349 0.000000 + 28 16.824349 0.000000 + 29 16.824349 0.000000 + 30 16.824349 0.000000 + 31 16.824349 0.000000 + 32 16.824349 0.000000 + + 2/10 kpoint (Cartesian) = 0.198978 0.000000 0.000000 (439 pws) + 1 -92.272080 0.096000 + 2 -92.268116 0.096000 + 3 -92.267198 0.096000 + 4 -92.267198 0.096000 + 5 -53.771134 0.096000 + 6 -53.771134 0.096000 + 7 -53.770284 0.096000 + 8 -53.760264 0.096000 + 9 -53.760264 0.096000 + 10 -53.759012 0.096000 + 11 -53.759012 0.096000 + 12 -53.758095 0.096000 + 13 -53.758095 0.096000 + 14 -53.751901 0.096000 + 15 -53.750582 0.096000 + 16 -53.750582 0.096000 + 17 0.282326 0.096000 + 18 5.646645 0.096000 + 19 8.530385 0.096000 + 20 8.530385 0.096000 + 21 9.921538 0.096000 + 22 9.921538 0.096000 + 23 12.756592 0.000000 + 24 13.596402 0.000000 + 25 13.596402 0.000000 + 26 15.101296 0.000000 + 27 15.101296 0.000000 + 28 16.855177 0.000000 + 29 17.137950 0.000000 + 30 17.137950 0.000000 + 31 20.403912 0.000000 + 32 20.403912 0.000000 + + 3/10 kpoint (Cartesian) = 0.149233 0.000000 0.000000 (438 pws) + 1 -92.270664 0.096000 + 2 -92.267918 0.096000 + 3 -92.267424 0.096000 + 4 -92.267424 0.096000 + 5 -53.767773 0.096000 + 6 -53.767773 0.096000 + 7 -53.764660 0.096000 + 8 -53.763620 0.096000 + 9 -53.763620 0.096000 + 10 -53.759059 0.096000 + 11 -53.759059 0.096000 + 12 -53.757638 0.096000 + 13 -53.755771 0.096000 + 14 -53.755771 0.096000 + 15 -53.752902 0.096000 + 16 -53.752902 0.096000 + 17 1.375162 0.096000 + 18 3.176179 0.096000 + 19 9.539830 0.096000 + 20 9.539830 0.096000 + 21 10.904167 0.096000 + 22 10.904167 0.096000 + 23 11.227000 0.095990 + 24 11.227000 0.095990 + 25 12.930254 0.000000 + 26 12.930254 0.000000 + 27 17.131486 0.000000 + 28 17.936833 0.000000 + 29 18.079700 0.000000 + 30 18.079700 0.000000 + 31 19.649338 0.000000 + 32 19.649338 0.000000 + + 4/10 kpoint (Cartesian) = 0.198978 0.198978 0.000000 (440 pws) + 1 -92.272630 0.192000 + 2 -92.267977 0.192000 + 3 -92.267976 0.192000 + 4 -92.266541 0.192000 + 5 -53.769887 0.192000 + 6 -53.769678 0.192000 + 7 -53.769678 0.192000 + 8 -53.762400 0.192000 + 9 -53.759338 0.192000 + 10 -53.759338 0.192000 + 11 -53.757859 0.192000 + 12 -53.757859 0.192000 + 13 -53.757773 0.192000 + 14 -53.754897 0.192000 + 15 -53.751505 0.192000 + 16 -53.750260 0.192000 + 17 0.647586 0.192000 + 18 5.997340 0.192000 + 19 5.997340 0.192000 + 20 8.866604 0.192000 + 21 10.216365 0.192000 + 22 11.271872 0.176019 + 23 13.071881 0.000000 + 24 13.071881 0.000000 + 25 13.935654 0.000000 + 26 13.935654 0.000000 + 27 15.451021 0.000000 + 28 15.451021 0.000000 + 29 17.456447 0.000000 + 30 18.997133 0.000000 + 31 19.065156 0.000000 + 32 20.115134 0.000000 + + 5/10 kpoint (Cartesian) = 0.198978 0.149233 0.000000 (440 pws) + 1 -92.270200 0.384000 + 2 -92.268774 0.384000 + 3 -92.267838 0.384000 + 4 -92.267814 0.384000 + 5 -53.767939 0.384000 + 6 -53.766625 0.384000 + 7 -53.765663 0.384000 + 8 -53.765339 0.384000 + 9 -53.762596 0.384000 + 10 -53.760183 0.384000 + 11 -53.757366 0.384000 + 12 -53.757153 0.384000 + 13 -53.756916 0.384000 + 14 -53.755010 0.384000 + 15 -53.753924 0.384000 + 16 -53.751942 0.384000 + 17 1.737456 0.384000 + 18 3.533720 0.384000 + 19 7.043942 0.384000 + 20 8.761736 0.384000 + 21 9.876773 0.384000 + 22 11.395643 0.000000 + 23 11.565043 0.000000 + 24 13.003065 0.000000 + 25 14.301403 0.000000 + 26 14.952716 0.000000 + 27 15.857544 0.000000 + 28 16.305102 0.000000 + 29 16.644161 0.000000 + 30 17.563376 0.000000 + 31 17.975303 0.000000 + 32 21.732347 0.000000 + + 6/10 kpoint (Cartesian) = 0.149233 0.149233 0.000000 (435 pws) + 1 -92.268605 0.192000 + 2 -92.268569 0.192000 + 3 -92.268569 0.192000 + 4 -92.267747 0.192000 + 5 -53.767047 0.192000 + 6 -53.767047 0.192000 + 7 -53.767046 0.192000 + 8 -53.764187 0.192000 + 9 -53.763622 0.192000 + 10 -53.759914 0.192000 + 11 -53.759914 0.192000 + 12 -53.756602 0.192000 + 13 -53.754928 0.192000 + 14 -53.754233 0.192000 + 15 -53.754232 0.192000 + 16 -53.752059 0.192000 + 17 2.818649 0.192000 + 18 4.600997 0.192000 + 19 4.600997 0.192000 + 20 6.360227 0.192000 + 21 10.889053 0.192000 + 22 12.438013 0.000000 + 23 12.579933 0.000000 + 24 12.579933 0.000000 + 25 14.128878 0.000000 + 26 14.128878 0.000000 + 27 14.273183 0.000000 + 28 15.801073 0.000000 + 29 18.489073 0.000000 + 30 18.489073 0.000000 + 31 19.357502 0.000000 + 32 21.257365 0.000000 + + 7/10 kpoint (Cartesian) = 0.198978 0.198978 0.198978 (439 pws) + 1 -92.271101 0.128000 + 2 -92.267638 0.128000 + 3 -92.267638 0.128000 + 4 -92.267638 0.128000 + 5 -53.769530 0.128000 + 6 -53.769530 0.128000 + 7 -53.769530 0.128000 + 8 -53.760317 0.128000 + 9 -53.760317 0.128000 + 10 -53.760317 0.128000 + 11 -53.757929 0.128000 + 12 -53.757054 0.128000 + 13 -53.757054 0.128000 + 14 -53.757054 0.128000 + 15 -53.750976 0.128000 + 16 -53.750976 0.128000 + 17 1.011861 0.128000 + 18 6.346978 0.128000 + 19 6.346978 0.128000 + 20 6.346978 0.128000 + 21 11.501600 0.000000 + 22 11.501600 0.000000 + 23 11.501600 0.000000 + 24 13.482090 0.000000 + 25 13.482090 0.000000 + 26 13.482090 0.000000 + 27 16.572227 0.000000 + 28 17.770955 0.000000 + 29 17.770955 0.000000 + 30 17.770955 0.000000 + 31 19.412078 0.000000 + 32 19.412078 0.000000 + + 8/10 kpoint (Cartesian) = 0.198978 0.198978 0.149233 (439 pws) + 1 -92.269632 0.384000 + 2 -92.269137 0.384000 + 3 -92.267171 0.384000 + 4 -92.267171 0.384000 + 5 -53.769279 0.384000 + 6 -53.769279 0.384000 + 7 -53.767344 0.384000 + 8 -53.763019 0.384000 + 9 -53.761306 0.384000 + 10 -53.761306 0.384000 + 11 -53.756357 0.384000 + 12 -53.756356 0.384000 + 13 -53.756081 0.384000 + 14 -53.755174 0.384000 + 15 -53.752852 0.384000 + 16 -53.752408 0.384000 + 17 2.098807 0.384000 + 18 3.890403 0.384000 + 19 7.385864 0.384000 + 20 7.385864 0.384000 + 21 9.144282 0.384000 + 22 9.144282 0.384000 + 23 12.541935 0.000000 + 24 14.239625 0.000000 + 25 14.457846 0.000000 + 26 14.457846 0.000000 + 27 16.210791 0.000000 + 28 16.210791 0.000000 + 29 17.804489 0.000000 + 30 18.715705 0.000000 + 31 20.291152 0.000000 + 32 20.427676 0.000000 + + 9/10 kpoint (Cartesian) = 0.149233 0.149233 0.198978 (435 pws) + 1 -92.269086 0.384000 + 2 -92.268192 0.384000 + 3 -92.268191 0.384000 + 4 -92.268016 0.384000 + 5 -53.770498 0.384000 + 6 -53.769744 0.384000 + 7 -53.769744 0.384000 + 8 -53.767271 0.384000 + 9 -53.759253 0.384000 + 10 -53.757268 0.384000 + 11 -53.757268 0.384000 + 12 -53.754653 0.384000 + 13 -53.754487 0.384000 + 14 -53.754206 0.384000 + 15 -53.754206 0.384000 + 16 -53.752331 0.384000 + 17 3.177234 0.384000 + 18 4.954973 0.384000 + 19 4.954973 0.384000 + 20 6.705116 0.384000 + 21 8.457183 0.384000 + 22 10.173053 0.384000 + 23 10.173053 0.384000 + 24 11.884633 0.000000 + 25 15.497432 0.000000 + 26 17.117829 0.000000 + 27 17.117829 0.000000 + 28 18.747234 0.000000 + 29 18.818822 0.000000 + 30 18.818822 0.000000 + 31 19.674390 0.000000 + 32 21.568172 0.000000 + + 10/10 kpoint (Cartesian) = 0.149233 0.149233 0.149233 (440 pws) + 1 -92.268455 0.128000 + 2 -92.268455 0.128000 + 3 -92.268455 0.128000 + 4 -92.268040 0.128000 + 5 -53.772556 0.128000 + 6 -53.772556 0.128000 + 7 -53.772556 0.128000 + 8 -53.771225 0.128000 + 9 -53.754769 0.128000 + 10 -53.754768 0.128000 + 11 -53.754768 0.128000 + 12 -53.753933 0.128000 + 13 -53.753933 0.128000 + 14 -53.753933 0.128000 + 15 -53.753046 0.128000 + 16 -53.753046 0.128000 + 17 4.247515 0.128000 + 18 6.007936 0.128000 + 19 6.007936 0.128000 + 20 6.007936 0.128000 + 21 7.779062 0.128000 + 22 7.779062 0.128000 + 23 7.779062 0.128000 + 24 9.505384 0.128000 + 25 19.723596 0.000000 + 26 19.723596 0.000000 + 27 19.723596 0.000000 + 28 20.626517 0.000000 + 29 20.626517 0.000000 + 30 20.626517 0.000000 + 31 22.214883 0.000000 + 32 22.214883 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.812760 -0.000000 +0.000000 + -0.000000 -0.812760 +0.000000 + +0.000000 +0.000000 -0.812760 + TOTAL-PRESSURE: -0.812760 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010276914826 +2.010276914826 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010276914826 +0.000000000000 +2.010276914826 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010276914826 +2.010276914826 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.930110668534 + Volume (A^3)) = +65.042654037763 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.021606655463 +0.000000000000 +0.000000000000 + +0.000000000000 +4.021606655463 +0.000000000000 + +0.000000000000 +0.000000000000 +4.021606655463 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248656839336 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248656839336 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248656839336 + DONE : SETUP UNITCELL Time : 34.208319077000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.021606655463 +0.000000000000 +0.000000000000 + +0.000000000000 +4.021606655463 +0.000000000000 + +0.000000000000 +0.000000000000 +4.021606655463 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.529777001832 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 34.244730758000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198925471469 0.000000000000 0.000000000000 0.096000000000 + 3 0.149194103602 0.000000000000 0.000000000000 0.096000000000 + 4 0.198925471469 0.198925471469 0.000000000000 0.192000000000 + 5 0.198925471469 0.149194103602 0.000000000000 0.384000000000 + 6 0.149194103602 0.149194103602 0.000000000000 0.192000000000 + 7 0.198925471469 0.198925471469 0.198925471469 0.128000000000 + 8 0.198925471469 0.198925471469 0.149194103602 0.384000000000 + 9 0.149194103602 0.149194103602 0.198925471469 0.384000000000 + 10 0.149194103602 0.149194103602 0.149194103602 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 34.245077078000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 34.249883274000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 34.272002042000 (SEC) + + + ------------------------------------------- + RELAX CELL : 19 + RELAX IONS : 1 (in total: 19) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 19 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000009 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000030055350 + Error Threshold = 0.000000019597 + + Energy Rydberg eV + E_KohnSham -553.644085970682 -7532.714233203134 + E_Harris -553.644097982778 -7532.714396636090 + E_Fermi +0.829462058844 +11.285410275085 + + PW ALGORITHM --------------- ION= 19 ELEC= 2-------------------------------- + + Density error is 0.000012498152 + Error Threshold = 0.000000068308 + + Energy Rydberg eV + E_KohnSham -553.644076989324 -7532.714111005491 + E_Harris -553.644086498510 -7532.714240384609 + E_Fermi +0.829508570415 +11.286043097477 + + PW ALGORITHM --------------- ION= 19 ELEC= 3-------------------------------- + + Density error is 0.000000579653 + Error Threshold = 0.000000028405 + + Energy Rydberg eV + E_KohnSham -553.644080252415 -7532.714155402126 + E_Harris -553.644080715940 -7532.714161708707 + E_Fermi +0.829590770152 +11.287161482277 + + PW ALGORITHM --------------- ION= 19 ELEC= 4-------------------------------- + + Density error is 0.000000146664 + Error Threshold = 0.000000001317 + + Energy Rydberg eV + E_KohnSham -553.644080364557 -7532.714156927888 + E_Harris -553.644080467681 -7532.714158330965 + E_Fermi +0.829564697085 +11.286806740004 + + PW ALGORITHM --------------- ION= 19 ELEC= 5-------------------------------- + + Density error is 0.000000000878 + Error Threshold = 0.000000000333 + + Energy Rydberg eV + E_KohnSham -553.644080380679 -7532.714157147244 + E_Harris -553.644080381338 -7532.714157156216 + E_band -143.215701840779 -1948.549588103690 + E_one_elec -336.281124269875 -4575.339419916391 + E_Hartree +137.279913757782 +1867.789048054433 + E_xc -62.649331484166 -852.387884075460 + E_Ewald -291.993496661056 -3972.775333534332 + E_demet -0.000041723364 -0.000567675492 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.829570210446 +11.286881753120 + + charge density convergence is achieved + final etot is -7532.714157147244 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.285652 0.016000 + 2 -92.280806 0.016000 + 3 -92.280805 0.016000 + 4 -92.280805 0.016000 + 5 -53.784666 0.016000 + 6 -53.784666 0.016000 + 7 -53.784666 0.016000 + 8 -53.771276 0.016000 + 9 -53.771276 0.016000 + 10 -53.771276 0.016000 + 11 -53.771276 0.016000 + 12 -53.771276 0.016000 + 13 -53.771276 0.016000 + 14 -53.762021 0.016000 + 15 -53.762021 0.016000 + 16 -53.762021 0.016000 + 17 -0.089180 0.016000 + 18 8.185641 0.016000 + 19 8.185641 0.016000 + 20 8.185641 0.016000 + 21 9.561444 0.016000 + 22 9.561444 0.016000 + 23 9.561444 0.016000 + 24 16.482255 0.000000 + 25 16.482255 0.000000 + 26 16.482255 0.000000 + 27 16.809915 0.000000 + 28 16.809915 0.000000 + 29 16.809915 0.000000 + 30 16.809915 0.000000 + 31 16.809915 0.000000 + 32 16.809915 0.000000 + + 2/10 kpoint (Cartesian) = 0.198925 0.000000 0.000000 (439 pws) + 1 -92.284944 0.096000 + 2 -92.280990 0.096000 + 3 -92.280070 0.096000 + 4 -92.280070 0.096000 + 5 -53.783386 0.096000 + 6 -53.783386 0.096000 + 7 -53.782538 0.096000 + 8 -53.772553 0.096000 + 9 -53.772553 0.096000 + 10 -53.771305 0.096000 + 11 -53.771305 0.096000 + 12 -53.770391 0.096000 + 13 -53.770391 0.096000 + 14 -53.764218 0.096000 + 15 -53.762904 0.096000 + 16 -53.762904 0.096000 + 17 0.276931 0.096000 + 18 5.638632 0.096000 + 19 8.521475 0.096000 + 20 8.521475 0.096000 + 21 9.910912 0.096000 + 22 9.910912 0.096000 + 23 12.745051 0.000000 + 24 13.585260 0.000000 + 25 13.585260 0.000000 + 26 15.087009 0.000000 + 27 15.087009 0.000000 + 28 16.844079 0.000000 + 29 17.123401 0.000000 + 30 17.123401 0.000000 + 31 20.389346 0.000000 + 32 20.389346 0.000000 + + 3/10 kpoint (Cartesian) = 0.149194 0.000000 0.000000 (438 pws) + 1 -92.283530 0.096000 + 2 -92.280781 0.096000 + 3 -92.280298 0.096000 + 4 -92.280297 0.096000 + 5 -53.780036 0.096000 + 6 -53.780036 0.096000 + 7 -53.776933 0.096000 + 8 -53.775898 0.096000 + 9 -53.775898 0.096000 + 10 -53.771352 0.096000 + 11 -53.771352 0.096000 + 12 -53.769936 0.096000 + 13 -53.768076 0.096000 + 14 -53.768076 0.096000 + 15 -53.765216 0.096000 + 16 -53.765216 0.096000 + 17 1.369206 0.096000 + 18 3.169327 0.096000 + 19 9.530481 0.096000 + 20 9.530481 0.096000 + 21 10.893816 0.096000 + 22 10.893816 0.096000 + 23 11.216907 0.095987 + 24 11.216907 0.095987 + 25 12.916066 0.000000 + 26 12.916066 0.000000 + 27 17.118050 0.000000 + 28 17.925153 0.000000 + 29 18.064800 0.000000 + 30 18.064800 0.000000 + 31 19.633856 0.000000 + 32 19.633856 0.000000 + + 4/10 kpoint (Cartesian) = 0.198925 0.198925 0.000000 (440 pws) + 1 -92.285500 0.192000 + 2 -92.280849 0.192000 + 3 -92.280849 0.192000 + 4 -92.279409 0.192000 + 5 -53.782143 0.192000 + 6 -53.781934 0.192000 + 7 -53.781934 0.192000 + 8 -53.774681 0.192000 + 9 -53.771631 0.192000 + 10 -53.771630 0.192000 + 11 -53.770156 0.192000 + 12 -53.770156 0.192000 + 13 -53.770070 0.192000 + 14 -53.767204 0.192000 + 15 -53.763824 0.192000 + 16 -53.762583 0.192000 + 17 0.642002 0.192000 + 18 5.989169 0.192000 + 19 5.989169 0.192000 + 20 8.857549 0.192000 + 21 10.206223 0.192000 + 22 11.260254 0.176026 + 23 13.060445 0.000000 + 24 13.060445 0.000000 + 25 13.924346 0.000000 + 26 13.924346 0.000000 + 27 15.436393 0.000000 + 28 15.436393 0.000000 + 29 17.441759 0.000000 + 30 18.983343 0.000000 + 31 19.050430 0.000000 + 32 20.099219 0.000000 + + 5/10 kpoint (Cartesian) = 0.198925 0.149194 0.000000 (440 pws) + 1 -92.283066 0.384000 + 2 -92.281642 0.384000 + 3 -92.280712 0.384000 + 4 -92.280687 0.384000 + 5 -53.780201 0.384000 + 6 -53.778892 0.384000 + 7 -53.777933 0.384000 + 8 -53.777611 0.384000 + 9 -53.774877 0.384000 + 10 -53.772472 0.384000 + 11 -53.769665 0.384000 + 12 -53.769452 0.384000 + 13 -53.769216 0.384000 + 14 -53.767317 0.384000 + 15 -53.766234 0.384000 + 16 -53.764259 0.384000 + 17 1.731316 0.384000 + 18 3.526694 0.384000 + 19 7.035315 0.384000 + 20 8.752484 0.384000 + 21 9.867275 0.384000 + 22 11.383728 0.000000 + 23 11.554795 0.000000 + 24 12.991496 0.000000 + 25 14.287260 0.000000 + 26 14.940911 0.000000 + 27 15.843606 0.000000 + 28 16.291525 0.000000 + 29 16.631528 0.000000 + 30 17.548480 0.000000 + 31 17.960320 0.000000 + 32 21.717219 0.000000 + + 6/10 kpoint (Cartesian) = 0.149194 0.149194 0.000000 (435 pws) + 1 -92.281468 0.192000 + 2 -92.281440 0.192000 + 3 -92.281439 0.192000 + 4 -92.280617 0.192000 + 5 -53.779312 0.192000 + 6 -53.779312 0.192000 + 7 -53.779312 0.192000 + 8 -53.776462 0.192000 + 9 -53.775900 0.192000 + 10 -53.772204 0.192000 + 11 -53.772204 0.192000 + 12 -53.768903 0.192000 + 13 -53.767235 0.192000 + 14 -53.766542 0.192000 + 15 -53.766542 0.192000 + 16 -53.764375 0.192000 + 17 2.811971 0.192000 + 18 4.593461 0.192000 + 19 4.593461 0.192000 + 20 6.351892 0.192000 + 21 10.879102 0.192000 + 22 12.425598 0.000000 + 23 12.569216 0.000000 + 24 12.569216 0.000000 + 25 14.115737 0.000000 + 26 14.115737 0.000000 + 27 14.261676 0.000000 + 28 15.787027 0.000000 + 29 18.474056 0.000000 + 30 18.474056 0.000000 + 31 19.342013 0.000000 + 32 21.241288 0.000000 + + 7/10 kpoint (Cartesian) = 0.198925 0.198925 0.198925 (439 pws) + 1 -92.283966 0.128000 + 2 -92.280509 0.128000 + 3 -92.280509 0.128000 + 4 -92.280509 0.128000 + 5 -53.781787 0.128000 + 6 -53.781787 0.128000 + 7 -53.781786 0.128000 + 8 -53.772606 0.128000 + 9 -53.772605 0.128000 + 10 -53.772605 0.128000 + 11 -53.770225 0.128000 + 12 -53.769354 0.128000 + 13 -53.769354 0.128000 + 14 -53.769354 0.128000 + 15 -53.763296 0.128000 + 16 -53.763296 0.128000 + 17 1.006090 0.128000 + 18 6.338655 0.128000 + 19 6.338655 0.128000 + 20 6.338655 0.128000 + 21 11.490983 0.000000 + 22 11.490983 0.000000 + 23 11.490983 0.000000 + 24 13.469809 0.000000 + 25 13.469809 0.000000 + 26 13.469809 0.000000 + 27 16.559027 0.000000 + 28 17.756150 0.000000 + 29 17.756150 0.000000 + 30 17.756150 0.000000 + 31 19.397127 0.000000 + 32 19.397127 0.000000 + + 8/10 kpoint (Cartesian) = 0.198925 0.198925 0.149194 (439 pws) + 1 -92.282496 0.384000 + 2 -92.282008 0.384000 + 3 -92.280040 0.384000 + 4 -92.280040 0.384000 + 5 -53.781537 0.384000 + 6 -53.781537 0.384000 + 7 -53.779608 0.384000 + 8 -53.775298 0.384000 + 9 -53.773591 0.384000 + 10 -53.773591 0.384000 + 11 -53.768659 0.384000 + 12 -53.768659 0.384000 + 13 -53.768384 0.384000 + 14 -53.767480 0.384000 + 15 -53.765166 0.384000 + 16 -53.764723 0.384000 + 17 2.092486 0.384000 + 18 3.883204 0.384000 + 19 7.377162 0.384000 + 20 7.377162 0.384000 + 21 9.134457 0.384000 + 22 9.134457 0.384000 + 23 12.530666 0.000000 + 24 14.227521 0.000000 + 25 14.445508 0.000000 + 26 14.445508 0.000000 + 27 16.196456 0.000000 + 28 16.196456 0.000000 + 29 17.790571 0.000000 + 30 18.700542 0.000000 + 31 20.275382 0.000000 + 32 20.411999 0.000000 + + 9/10 kpoint (Cartesian) = 0.149194 0.149194 0.198925 (435 pws) + 1 -92.281953 0.384000 + 2 -92.281060 0.384000 + 3 -92.281060 0.384000 + 4 -92.280886 0.384000 + 5 -53.782752 0.384000 + 6 -53.782000 0.384000 + 7 -53.782000 0.384000 + 8 -53.779535 0.384000 + 9 -53.771546 0.384000 + 10 -53.769567 0.384000 + 11 -53.769567 0.384000 + 12 -53.766961 0.384000 + 13 -53.766796 0.384000 + 14 -53.766516 0.384000 + 15 -53.766515 0.384000 + 16 -53.764647 0.384000 + 17 3.170379 0.384000 + 18 4.947274 0.384000 + 19 4.947274 0.384000 + 20 6.696698 0.384000 + 21 8.447629 0.384000 + 22 10.162809 0.384000 + 23 10.162809 0.384000 + 24 11.873594 0.000000 + 25 15.484261 0.000000 + 26 17.104035 0.000000 + 27 17.104035 0.000000 + 28 18.732399 0.000000 + 29 18.803558 0.000000 + 30 18.803558 0.000000 + 31 19.658781 0.000000 + 32 21.551905 0.000000 + + 10/10 kpoint (Cartesian) = 0.149194 0.149194 0.149194 (440 pws) + 1 -92.281325 0.128000 + 2 -92.281325 0.128000 + 3 -92.281325 0.128000 + 4 -92.280904 0.128000 + 5 -53.784802 0.128000 + 6 -53.784802 0.128000 + 7 -53.784802 0.128000 + 8 -53.783476 0.128000 + 9 -53.767076 0.128000 + 10 -53.767076 0.128000 + 11 -53.767076 0.128000 + 12 -53.766244 0.128000 + 13 -53.766244 0.128000 + 14 -53.766243 0.128000 + 15 -53.765360 0.128000 + 16 -53.765360 0.128000 + 17 4.240147 0.128000 + 18 5.999822 0.128000 + 19 5.999822 0.128000 + 20 5.999822 0.128000 + 21 7.769790 0.128000 + 22 7.769790 0.128000 + 23 7.769790 0.128000 + 24 9.495397 0.128000 + 25 19.708527 0.000000 + 26 19.708527 0.000000 + 27 19.708527 0.000000 + 28 20.610534 0.000000 + 29 20.610534 0.000000 + 30 20.610534 0.000000 + 31 22.198158 0.000000 + 32 22.198158 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.846102 -0.000000 +0.000000 + -0.000000 -0.846102 +0.000000 + +0.000000 +0.000000 -0.846102 + TOTAL-PRESSURE: -0.846102 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010803327731 +2.010803327731 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010803327731 +0.000000000000 +2.010803327731 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010803327731 +2.010803327731 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.528053600982 + Volume (A^3)) = +64.983075398447 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020378358683 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020378358683 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020378358683 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248732808404 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248732808404 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248732808404 + DONE : SETUP UNITCELL Time : 36.345993215000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020378358683 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020378358683 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020378358683 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524422980296 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 36.382708531000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198986246723 0.000000000000 0.000000000000 0.096000000000 + 3 0.149239685042 0.000000000000 0.000000000000 0.096000000000 + 4 0.198986246723 0.198986246723 0.000000000000 0.192000000000 + 5 0.198986246723 0.149239685042 0.000000000000 0.384000000000 + 6 0.149239685042 0.149239685042 0.000000000000 0.192000000000 + 7 0.198986246723 0.198986246723 0.198986246723 0.128000000000 + 8 0.198986246723 0.198986246723 0.149239685042 0.384000000000 + 9 0.149239685042 0.149239685042 0.198986246723 0.384000000000 + 10 0.149239685042 0.149239685042 0.149239685042 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 36.382935012000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 36.387763844000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 36.409819519000 (SEC) + + + ------------------------------------------- + RELAX CELL : 20 + RELAX IONS : 1 (in total: 20) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 20 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000012 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000040844719 + Error Threshold = 0.000000026707 + + Energy Rydberg eV + E_KohnSham -553.644090111218 -7532.714289538022 + E_Harris -553.644106427513 -7532.714511532602 + E_Fermi +0.830688028049 +11.302090441851 + + PW ALGORITHM --------------- ION= 20 ELEC= 2-------------------------------- + + Density error is 0.000016981593 + Error Threshold = 0.000000092829 + + Energy Rydberg eV + E_KohnSham -553.644077916023 -7532.714123613881 + E_Harris -553.644090828292 -7532.714299294305 + E_Fermi +0.830633844592 +11.301353238099 + + PW ALGORITHM --------------- ION= 20 ELEC= 3-------------------------------- + + Density error is 0.000000785779 + Error Threshold = 0.000000038595 + + Energy Rydberg eV + E_KohnSham -553.644082346823 -7532.714183898005 + E_Harris -553.644082973960 -7532.714192430641 + E_Fermi +0.830538141752 +11.300051134156 + + PW ALGORITHM --------------- ION= 20 ELEC= 4-------------------------------- + + Density error is 0.000000209834 + Error Threshold = 0.000000001786 + + Energy Rydberg eV + E_KohnSham -553.644082495316 -7532.714185918354 + E_Harris -553.644082643729 -7532.714187937621 + E_Fermi +0.830568773610 +11.300467901964 + + PW ALGORITHM --------------- ION= 20 ELEC= 5-------------------------------- + + Density error is 0.000000000864 + Error Threshold = 0.000000000477 + + Energy Rydberg eV + E_KohnSham -553.644082519376 -7532.714186245702 + E_Harris -553.644082520012 -7532.714186254359 + E_band -143.175129301963 -1947.997570393464 + E_one_elec -336.140860304891 -4573.431030768531 + E_Hartree +137.230799222097 +1867.120810514493 + E_xc -62.651273894520 -852.414311924127 + E_Ewald -292.082705844588 -3973.989086744295 + E_demet -0.000041697474 -0.000567323244 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830561995708 +11.300375683884 + + charge density convergence is achieved + final etot is -7532.714186245702 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.271960 0.016000 + 2 -92.267099 0.016000 + 3 -92.267099 0.016000 + 4 -92.267099 0.016000 + 5 -53.771209 0.016000 + 6 -53.771209 0.016000 + 7 -53.771209 0.016000 + 8 -53.757766 0.016000 + 9 -53.757766 0.016000 + 10 -53.757766 0.016000 + 11 -53.757766 0.016000 + 12 -53.757766 0.016000 + 13 -53.757766 0.016000 + 14 -53.748475 0.016000 + 15 -53.748475 0.016000 + 16 -53.748475 0.016000 + 17 -0.083140 0.016000 + 18 8.195833 0.016000 + 19 8.195833 0.016000 + 20 8.195833 0.016000 + 21 9.573710 0.016000 + 22 9.573710 0.016000 + 23 9.573710 0.016000 + 24 16.494987 0.000000 + 25 16.494987 0.000000 + 26 16.494987 0.000000 + 27 16.826686 0.000000 + 28 16.826686 0.000000 + 29 16.826686 0.000000 + 30 16.826686 0.000000 + 31 16.826686 0.000000 + 32 16.826686 0.000000 + + 2/10 kpoint (Cartesian) = 0.198986 0.000000 0.000000 (439 pws) + 1 -92.271252 0.096000 + 2 -92.267286 0.096000 + 3 -92.266368 0.096000 + 4 -92.266368 0.096000 + 5 -53.769924 0.096000 + 6 -53.769924 0.096000 + 7 -53.769073 0.096000 + 8 -53.759048 0.096000 + 9 -53.759048 0.096000 + 10 -53.757795 0.096000 + 11 -53.757795 0.096000 + 12 -53.756878 0.096000 + 13 -53.756878 0.096000 + 14 -53.750681 0.096000 + 15 -53.749361 0.096000 + 16 -53.749361 0.096000 + 17 0.283194 0.096000 + 18 5.647945 0.096000 + 19 8.531837 0.096000 + 20 8.531837 0.096000 + 21 9.923270 0.096000 + 22 9.923270 0.096000 + 23 12.758479 0.000000 + 24 13.598231 0.000000 + 25 13.598231 0.000000 + 26 15.103604 0.000000 + 27 15.103604 0.000000 + 28 16.857037 0.000000 + 29 17.140307 0.000000 + 30 17.140307 0.000000 + 31 20.406309 0.000000 + 32 20.406309 0.000000 + + 3/10 kpoint (Cartesian) = 0.149240 0.000000 0.000000 (438 pws) + 1 -92.269835 0.096000 + 2 -92.267090 0.096000 + 3 -92.266595 0.096000 + 4 -92.266594 0.096000 + 5 -53.766561 0.096000 + 6 -53.766561 0.096000 + 7 -53.763447 0.096000 + 8 -53.762406 0.096000 + 9 -53.762406 0.096000 + 10 -53.757843 0.096000 + 11 -53.757842 0.096000 + 12 -53.756421 0.096000 + 13 -53.754553 0.096000 + 14 -53.754553 0.096000 + 15 -53.751682 0.096000 + 16 -53.751682 0.096000 + 17 1.376122 0.096000 + 18 3.177287 0.096000 + 19 9.541356 0.096000 + 20 9.541356 0.096000 + 21 10.905867 0.096000 + 22 10.905867 0.096000 + 23 11.228653 0.095991 + 24 11.228653 0.095991 + 25 12.932532 0.000000 + 26 12.932532 0.000000 + 27 17.133691 0.000000 + 28 17.938789 0.000000 + 29 18.082117 0.000000 + 30 18.082117 0.000000 + 31 19.651854 0.000000 + 32 19.651854 0.000000 + + 4/10 kpoint (Cartesian) = 0.198986 0.198986 0.000000 (440 pws) + 1 -92.271800 0.192000 + 2 -92.267147 0.192000 + 3 -92.267147 0.192000 + 4 -92.265712 0.192000 + 5 -53.768677 0.192000 + 6 -53.768467 0.192000 + 7 -53.768467 0.192000 + 8 -53.761185 0.192000 + 9 -53.758122 0.192000 + 10 -53.758122 0.192000 + 11 -53.756642 0.192000 + 12 -53.756642 0.192000 + 13 -53.756556 0.192000 + 14 -53.753679 0.192000 + 15 -53.750285 0.192000 + 16 -53.749039 0.192000 + 17 0.648485 0.192000 + 18 5.998667 0.192000 + 19 5.998667 0.192000 + 20 8.868081 0.192000 + 21 10.218028 0.192000 + 22 11.273753 0.176018 + 23 13.073755 0.000000 + 24 13.073755 0.000000 + 25 13.937511 0.000000 + 26 13.937511 0.000000 + 27 15.453381 0.000000 + 28 15.453381 0.000000 + 29 17.458827 0.000000 + 30 18.999402 0.000000 + 31 19.067574 0.000000 + 32 20.117723 0.000000 + + 5/10 kpoint (Cartesian) = 0.198986 0.149240 0.000000 (440 pws) + 1 -92.269371 0.384000 + 2 -92.267944 0.384000 + 3 -92.267008 0.384000 + 4 -92.266984 0.384000 + 5 -53.766727 0.384000 + 6 -53.765413 0.384000 + 7 -53.764450 0.384000 + 8 -53.764126 0.384000 + 9 -53.761381 0.384000 + 10 -53.758967 0.384000 + 11 -53.756149 0.384000 + 12 -53.755935 0.384000 + 13 -53.755698 0.384000 + 14 -53.753792 0.384000 + 15 -53.752705 0.384000 + 16 -53.750722 0.384000 + 17 1.738446 0.384000 + 18 3.534857 0.384000 + 19 7.045345 0.384000 + 20 8.763246 0.384000 + 21 9.878325 0.384000 + 22 11.397576 0.000000 + 23 11.566722 0.000000 + 24 13.004961 0.000000 + 25 14.303682 0.000000 + 26 14.954655 0.000000 + 27 15.859807 0.000000 + 28 16.307319 0.000000 + 29 16.646238 0.000000 + 30 17.565794 0.000000 + 31 17.977739 0.000000 + 32 21.734837 0.000000 + + 6/10 kpoint (Cartesian) = 0.149240 0.149240 0.000000 (435 pws) + 1 -92.267776 0.192000 + 2 -92.267739 0.192000 + 3 -92.267739 0.192000 + 4 -92.266917 0.192000 + 5 -53.765835 0.192000 + 6 -53.765835 0.192000 + 7 -53.765834 0.192000 + 8 -53.762973 0.192000 + 9 -53.762408 0.192000 + 10 -53.758698 0.192000 + 11 -53.758698 0.192000 + 12 -53.755384 0.192000 + 13 -53.753710 0.192000 + 14 -53.753014 0.192000 + 15 -53.753014 0.192000 + 16 -53.750839 0.192000 + 17 2.819728 0.192000 + 18 4.602218 0.192000 + 19 4.602218 0.192000 + 20 6.361582 0.192000 + 21 10.890681 0.192000 + 22 12.440028 0.000000 + 23 12.581690 0.000000 + 24 12.581690 0.000000 + 25 14.131014 0.000000 + 26 14.131014 0.000000 + 27 14.275072 0.000000 + 28 15.803354 0.000000 + 29 18.491517 0.000000 + 30 18.491517 0.000000 + 31 19.360017 0.000000 + 32 21.260000 0.000000 + + 7/10 kpoint (Cartesian) = 0.198986 0.198986 0.198986 (439 pws) + 1 -92.270273 0.128000 + 2 -92.266809 0.128000 + 3 -92.266808 0.128000 + 4 -92.266808 0.128000 + 5 -53.768319 0.128000 + 6 -53.768319 0.128000 + 7 -53.768319 0.128000 + 8 -53.759101 0.128000 + 9 -53.759101 0.128000 + 10 -53.759101 0.128000 + 11 -53.756712 0.128000 + 12 -53.755837 0.128000 + 13 -53.755837 0.128000 + 14 -53.755836 0.128000 + 15 -53.749756 0.128000 + 16 -53.749756 0.128000 + 17 1.012791 0.128000 + 18 6.348330 0.128000 + 19 6.348330 0.128000 + 20 6.348330 0.128000 + 21 11.503336 0.000000 + 22 11.503336 0.000000 + 23 11.503336 0.000000 + 24 13.484091 0.000000 + 25 13.484091 0.000000 + 26 13.484091 0.000000 + 27 16.574388 0.000000 + 28 17.773355 0.000000 + 29 17.773355 0.000000 + 30 17.773355 0.000000 + 31 19.414531 0.000000 + 32 19.414531 0.000000 + + 8/10 kpoint (Cartesian) = 0.198986 0.198986 0.149240 (439 pws) + 1 -92.268803 0.384000 + 2 -92.268307 0.384000 + 3 -92.266342 0.384000 + 4 -92.266342 0.384000 + 5 -53.768068 0.384000 + 6 -53.768068 0.384000 + 7 -53.766132 0.384000 + 8 -53.761805 0.384000 + 9 -53.760091 0.384000 + 10 -53.760090 0.384000 + 11 -53.755139 0.384000 + 12 -53.755139 0.384000 + 13 -53.754863 0.384000 + 14 -53.753955 0.384000 + 15 -53.751633 0.384000 + 16 -53.751188 0.384000 + 17 2.099828 0.384000 + 18 3.891568 0.384000 + 19 7.387281 0.384000 + 20 7.387281 0.384000 + 21 9.145880 0.384000 + 22 9.145880 0.384000 + 23 12.543776 0.000000 + 24 14.241604 0.000000 + 25 14.459864 0.000000 + 26 14.459864 0.000000 + 27 16.213115 0.000000 + 28 16.213115 0.000000 + 29 17.806769 0.000000 + 30 18.718166 0.000000 + 31 20.293717 0.000000 + 32 20.430243 0.000000 + + 9/10 kpoint (Cartesian) = 0.149240 0.149240 0.198986 (435 pws) + 1 -92.268257 0.384000 + 2 -92.267362 0.384000 + 3 -92.267362 0.384000 + 4 -92.267186 0.384000 + 5 -53.769288 0.384000 + 6 -53.768533 0.384000 + 7 -53.768533 0.384000 + 8 -53.766059 0.384000 + 9 -53.758037 0.384000 + 10 -53.756051 0.384000 + 11 -53.756051 0.384000 + 12 -53.753434 0.384000 + 13 -53.753269 0.384000 + 14 -53.752987 0.384000 + 15 -53.752987 0.384000 + 16 -53.751111 0.384000 + 17 3.178342 0.384000 + 18 4.956221 0.384000 + 19 4.956221 0.384000 + 20 6.706485 0.384000 + 21 8.458735 0.384000 + 22 10.174722 0.384000 + 23 10.174722 0.384000 + 24 11.886434 0.000000 + 25 15.499581 0.000000 + 26 17.120084 0.000000 + 27 17.120084 0.000000 + 28 18.749654 0.000000 + 29 18.821305 0.000000 + 30 18.821306 0.000000 + 31 19.676925 0.000000 + 32 21.570837 0.000000 + + 10/10 kpoint (Cartesian) = 0.149240 0.149240 0.149240 (440 pws) + 1 -92.267625 0.128000 + 2 -92.267625 0.128000 + 3 -92.267625 0.128000 + 4 -92.267212 0.128000 + 5 -53.771347 0.128000 + 6 -53.771347 0.128000 + 7 -53.771346 0.128000 + 8 -53.770015 0.128000 + 9 -53.753550 0.128000 + 10 -53.753550 0.128000 + 11 -53.753550 0.128000 + 12 -53.752714 0.128000 + 13 -53.752714 0.128000 + 14 -53.752714 0.128000 + 15 -53.751827 0.128000 + 16 -53.751827 0.128000 + 17 4.248708 0.128000 + 18 6.009255 0.128000 + 19 6.009255 0.128000 + 20 6.009255 0.128000 + 21 7.780567 0.128000 + 22 7.780567 0.128000 + 23 7.780567 0.128000 + 24 9.507010 0.128000 + 25 19.726060 0.000000 + 26 19.726060 0.000000 + 27 19.726060 0.000000 + 28 20.629116 0.000000 + 29 20.629116 0.000000 + 30 20.629116 0.000000 + 31 22.217604 0.000000 + 32 22.217604 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.774452 +0.000000 +0.000000 + +0.000000 -0.774452 -0.000000 + +0.000000 -0.000000 -0.774452 + TOTAL-PRESSURE: -0.774452 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010189179341 +2.010189179341 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010189179341 +0.000000000000 +2.010189179341 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010189179341 +2.010189179341 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.518217054693 + Volume (A^3)) = +64.981617774416 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020348298323 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020348298323 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020348298323 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248734668192 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248734668192 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248734668192 + DONE : SETUP UNITCELL Time : 38.485123405000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020348298323 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020348298323 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020348298323 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.524291950224 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 38.521885238000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.198987734554 0.000000000000 0.000000000000 0.096000000000 + 3 0.149240800915 0.000000000000 0.000000000000 0.096000000000 + 4 0.198987734554 0.198987734554 0.000000000000 0.192000000000 + 5 0.198987734554 0.149240800915 0.000000000000 0.384000000000 + 6 0.149240800915 0.149240800915 0.000000000000 0.192000000000 + 7 0.198987734554 0.198987734554 0.198987734554 0.128000000000 + 8 0.198987734554 0.198987734554 0.149240800915 0.384000000000 + 9 0.149240800915 0.149240800915 0.198987734554 0.384000000000 + 10 0.149240800915 0.149240800915 0.149240800915 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 38.522109960000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 38.526930461000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 38.549040201000 (SEC) + + + ------------------------------------------- + RELAX CELL : 21 + RELAX IONS : 1 (in total: 21) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 21 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000010925 + Error Threshold = 0.000000000006 + + Energy Rydberg eV + E_KohnSham -553.644082546738 -7532.714186617991 + E_Harris -553.644082555320 -7532.714186734746 + E_band -143.172613479088 -1947.963340867205 + E_one_elec -336.137618312304 -4573.386921196483 + E_Hartree +137.229830320114 +1867.107627926711 + E_xc -62.651363095178 -852.415525561339 + E_Ewald -292.084889762653 -3974.018800473944 + E_demet -0.000041696717 -0.000567312937 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830588453043 +11.300735654397 + + charge density convergence is achieved + final etot is -7532.714186617991 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.270708 0.016000 + 2 -92.265847 0.016000 + 3 -92.265847 0.016000 + 4 -92.265845 0.016000 + 5 -53.770331 0.016000 + 6 -53.770331 0.016000 + 7 -53.770331 0.016000 + 8 -53.756887 0.016000 + 9 -53.756887 0.016000 + 10 -53.756887 0.016000 + 11 -53.756886 0.016000 + 12 -53.756886 0.016000 + 13 -53.756886 0.016000 + 14 -53.747594 0.016000 + 15 -53.747594 0.016000 + 16 -53.747594 0.016000 + 17 -0.082978 0.016000 + 18 8.196098 0.016000 + 19 8.196098 0.016000 + 20 8.196098 0.016000 + 21 9.574032 0.016000 + 22 9.574032 0.016000 + 23 9.574032 0.016000 + 24 16.495282 0.000000 + 25 16.495282 0.000000 + 26 16.495282 0.000000 + 27 16.827136 0.000000 + 28 16.827136 0.000000 + 29 16.827136 0.000000 + 30 16.827136 0.000000 + 31 16.827136 0.000000 + 32 16.827136 0.000000 + + 2/10 kpoint (Cartesian) = 0.198988 0.000000 0.000000 (439 pws) + 1 -92.270000 0.096000 + 2 -92.266034 0.096000 + 3 -92.265117 0.096000 + 4 -92.265115 0.096000 + 5 -53.769046 0.096000 + 6 -53.769046 0.096000 + 7 -53.768195 0.096000 + 8 -53.758169 0.096000 + 9 -53.758169 0.096000 + 10 -53.756916 0.096000 + 11 -53.756915 0.096000 + 12 -53.755998 0.096000 + 13 -53.755998 0.096000 + 14 -53.749800 0.096000 + 15 -53.748480 0.096000 + 16 -53.748480 0.096000 + 17 0.283362 0.096000 + 18 5.648190 0.096000 + 19 8.532105 0.096000 + 20 8.532105 0.096000 + 21 9.923594 0.096000 + 22 9.923594 0.096000 + 23 12.758826 0.000000 + 24 13.598560 0.000000 + 25 13.598560 0.000000 + 26 15.104053 0.000000 + 27 15.104053 0.000000 + 28 16.857338 0.000000 + 29 17.140760 0.000000 + 30 17.140760 0.000000 + 31 20.406736 0.000000 + 32 20.406736 0.000000 + + 3/10 kpoint (Cartesian) = 0.149241 0.000000 0.000000 (438 pws) + 1 -92.268583 0.096000 + 2 -92.265838 0.096000 + 3 -92.265343 0.096000 + 4 -92.265341 0.096000 + 5 -53.765682 0.096000 + 6 -53.765682 0.096000 + 7 -53.762568 0.096000 + 8 -53.761527 0.096000 + 9 -53.761527 0.096000 + 10 -53.756963 0.096000 + 11 -53.756962 0.096000 + 12 -53.755542 0.096000 + 13 -53.753673 0.096000 + 14 -53.753673 0.096000 + 15 -53.750802 0.096000 + 16 -53.750802 0.096000 + 17 1.376307 0.096000 + 18 3.177499 0.096000 + 19 9.541636 0.096000 + 20 9.541636 0.096000 + 21 10.906175 0.096000 + 22 10.906175 0.096000 + 23 11.228953 0.095991 + 24 11.228953 0.095991 + 25 12.932986 0.000000 + 26 12.932986 0.000000 + 27 17.134091 0.000000 + 28 17.939107 0.000000 + 29 18.082578 0.000000 + 30 18.082578 0.000000 + 31 19.652330 0.000000 + 32 19.652330 0.000000 + + 4/10 kpoint (Cartesian) = 0.198988 0.198988 0.000000 (440 pws) + 1 -92.270548 0.192000 + 2 -92.265895 0.192000 + 3 -92.265893 0.192000 + 4 -92.264459 0.192000 + 5 -53.767798 0.192000 + 6 -53.767589 0.192000 + 7 -53.767588 0.192000 + 8 -53.760306 0.192000 + 9 -53.757243 0.192000 + 10 -53.757242 0.192000 + 11 -53.755762 0.192000 + 12 -53.755762 0.192000 + 13 -53.755676 0.192000 + 14 -53.752798 0.192000 + 15 -53.749404 0.192000 + 16 -53.748158 0.192000 + 17 0.648659 0.192000 + 18 5.998917 0.192000 + 19 5.998917 0.192000 + 20 8.868354 0.192000 + 21 10.218331 0.192000 + 22 11.274113 0.176018 + 23 13.074097 0.000000 + 24 13.074097 0.000000 + 25 13.937843 0.000000 + 26 13.937843 0.000000 + 27 15.453843 0.000000 + 28 15.453843 0.000000 + 29 17.459283 0.000000 + 30 18.999806 0.000000 + 31 19.068011 0.000000 + 32 20.118212 0.000000 + + 5/10 kpoint (Cartesian) = 0.198988 0.149241 0.000000 (440 pws) + 1 -92.268119 0.384000 + 2 -92.266692 0.384000 + 3 -92.265755 0.384000 + 4 -92.265732 0.384000 + 5 -53.765849 0.384000 + 6 -53.764534 0.384000 + 7 -53.763571 0.384000 + 8 -53.763247 0.384000 + 9 -53.760502 0.384000 + 10 -53.758088 0.384000 + 11 -53.755269 0.384000 + 12 -53.755055 0.384000 + 13 -53.754818 0.384000 + 14 -53.752912 0.384000 + 15 -53.751825 0.384000 + 16 -53.749841 0.384000 + 17 1.738636 0.384000 + 18 3.535074 0.384000 + 19 7.045608 0.384000 + 20 8.763525 0.384000 + 21 9.878609 0.384000 + 22 11.397944 0.000000 + 23 11.567026 0.000000 + 24 13.005307 0.000000 + 25 14.304129 0.000000 + 26 14.955002 0.000000 + 27 15.860237 0.000000 + 28 16.307731 0.000000 + 29 16.646608 0.000000 + 30 17.566254 0.000000 + 31 17.978200 0.000000 + 32 21.735280 0.000000 + + 6/10 kpoint (Cartesian) = 0.149241 0.149241 0.000000 (435 pws) + 1 -92.266524 0.192000 + 2 -92.266488 0.192000 + 3 -92.266486 0.192000 + 4 -92.265665 0.192000 + 5 -53.764957 0.192000 + 6 -53.764956 0.192000 + 7 -53.764955 0.192000 + 8 -53.762094 0.192000 + 9 -53.761529 0.192000 + 10 -53.757819 0.192000 + 11 -53.757818 0.192000 + 12 -53.754504 0.192000 + 13 -53.752829 0.192000 + 14 -53.752134 0.192000 + 15 -53.752133 0.192000 + 16 -53.749958 0.192000 + 17 2.819935 0.192000 + 18 4.602450 0.192000 + 19 4.602450 0.192000 + 20 6.361836 0.192000 + 21 10.890978 0.192000 + 22 12.440412 0.000000 + 23 12.582007 0.000000 + 24 12.582007 0.000000 + 25 14.131419 0.000000 + 26 14.131419 0.000000 + 27 14.275411 0.000000 + 28 15.803788 0.000000 + 29 18.491976 0.000000 + 30 18.491976 0.000000 + 31 19.360495 0.000000 + 32 21.260481 0.000000 + + 7/10 kpoint (Cartesian) = 0.198988 0.198988 0.198988 (439 pws) + 1 -92.269021 0.128000 + 2 -92.265557 0.128000 + 3 -92.265557 0.128000 + 4 -92.265555 0.128000 + 5 -53.767441 0.128000 + 6 -53.767440 0.128000 + 7 -53.767440 0.128000 + 8 -53.758222 0.128000 + 9 -53.758222 0.128000 + 10 -53.758220 0.128000 + 11 -53.755832 0.128000 + 12 -53.754957 0.128000 + 13 -53.754956 0.128000 + 14 -53.754956 0.128000 + 15 -53.748875 0.128000 + 16 -53.748875 0.128000 + 17 1.012970 0.128000 + 18 6.348584 0.128000 + 19 6.348584 0.128000 + 20 6.348584 0.128000 + 21 11.503654 0.000000 + 22 11.503654 0.000000 + 23 11.503654 0.000000 + 24 13.484465 0.000000 + 25 13.484465 0.000000 + 26 13.484465 0.000000 + 27 16.574783 0.000000 + 28 17.773814 0.000000 + 29 17.773814 0.000000 + 30 17.773814 0.000000 + 31 19.414976 0.000000 + 32 19.414976 0.000000 + + 8/10 kpoint (Cartesian) = 0.198988 0.198988 0.149241 (439 pws) + 1 -92.267551 0.384000 + 2 -92.267055 0.384000 + 3 -92.265091 0.384000 + 4 -92.265089 0.384000 + 5 -53.767190 0.384000 + 6 -53.767189 0.384000 + 7 -53.765253 0.384000 + 8 -53.760926 0.384000 + 9 -53.759212 0.384000 + 10 -53.759210 0.384000 + 11 -53.754259 0.384000 + 12 -53.754258 0.384000 + 13 -53.753983 0.384000 + 14 -53.753075 0.384000 + 15 -53.750752 0.384000 + 16 -53.750307 0.384000 + 17 2.100024 0.384000 + 18 3.891790 0.384000 + 19 7.387545 0.384000 + 20 7.387545 0.384000 + 21 9.146180 0.384000 + 22 9.146180 0.384000 + 23 12.544115 0.000000 + 24 14.241967 0.000000 + 25 14.460235 0.000000 + 26 14.460235 0.000000 + 27 16.213559 0.000000 + 28 16.213559 0.000000 + 29 17.807186 0.000000 + 30 18.718634 0.000000 + 31 20.294200 0.000000 + 32 20.430713 0.000000 + + 9/10 kpoint (Cartesian) = 0.149241 0.149241 0.198988 (435 pws) + 1 -92.267005 0.384000 + 2 -92.266111 0.384000 + 3 -92.266109 0.384000 + 4 -92.265934 0.384000 + 5 -53.768410 0.384000 + 6 -53.767655 0.384000 + 7 -53.767655 0.384000 + 8 -53.765180 0.384000 + 9 -53.757157 0.384000 + 10 -53.755171 0.384000 + 11 -53.755170 0.384000 + 12 -53.752554 0.384000 + 13 -53.752388 0.384000 + 14 -53.752107 0.384000 + 15 -53.752106 0.384000 + 16 -53.750231 0.384000 + 17 3.178554 0.384000 + 18 4.956458 0.384000 + 19 4.956458 0.384000 + 20 6.706741 0.384000 + 21 8.459027 0.384000 + 22 10.175032 0.384000 + 23 10.175032 0.384000 + 24 11.886767 0.000000 + 25 15.499981 0.000000 + 26 17.120500 0.000000 + 27 17.120500 0.000000 + 28 18.750104 0.000000 + 29 18.821774 0.000000 + 30 18.821774 0.000000 + 31 19.677406 0.000000 + 32 21.571325 0.000000 + + 10/10 kpoint (Cartesian) = 0.149241 0.149241 0.149241 (440 pws) + 1 -92.266374 0.128000 + 2 -92.266374 0.128000 + 3 -92.266371 0.128000 + 4 -92.265960 0.128000 + 5 -53.770469 0.128000 + 6 -53.770468 0.128000 + 7 -53.770468 0.128000 + 8 -53.769137 0.128000 + 9 -53.752670 0.128000 + 10 -53.752670 0.128000 + 11 -53.752668 0.128000 + 12 -53.751834 0.128000 + 13 -53.751833 0.128000 + 14 -53.751833 0.128000 + 15 -53.750946 0.128000 + 16 -53.750946 0.128000 + 17 4.248935 0.128000 + 18 6.009502 0.128000 + 19 6.009502 0.128000 + 20 6.009502 0.128000 + 21 7.780851 0.128000 + 22 7.780851 0.128000 + 23 7.780851 0.128000 + 24 9.507314 0.128000 + 25 19.726514 0.000000 + 26 19.726514 0.000000 + 27 19.726514 0.000000 + 28 20.629606 0.000000 + 29 20.629606 0.000000 + 30 20.629606 0.000000 + 31 22.218116 0.000000 + 32 22.218116 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.613967 +0.000000 -0.000000 + +0.000000 -0.613967 +0.000000 + -0.000000 +0.000000 -0.613967 + TOTAL-PRESSURE: -0.613967 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010174149161 +2.010174149161 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010174149161 +0.000000000000 +2.010174149161 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010174149161 +2.010174149161 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +437.431292953804 + Volume (A^3)) = +64.820552432711 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.017023899129 +0.000000000000 +0.000000000000 + +0.000000000000 +4.017023899129 +0.000000000000 + +0.000000000000 +0.000000000000 +4.017023899129 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248940515444 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248940515444 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248940515444 + DONE : SETUP UNITCELL Time : 39.326280554000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.017023899129 +0.000000000000 +0.000000000000 + +0.000000000000 +4.017023899129 +0.000000000000 + +0.000000000000 +0.000000000000 +4.017023899129 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.509801230090 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 39.363022091000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199152412355 0.000000000000 0.000000000000 0.096000000000 + 3 0.149364309266 0.000000000000 0.000000000000 0.096000000000 + 4 0.199152412355 0.199152412355 0.000000000000 0.192000000000 + 5 0.199152412355 0.149364309266 0.000000000000 0.384000000000 + 6 0.149364309266 0.149364309266 0.000000000000 0.192000000000 + 7 0.199152412355 0.199152412355 0.199152412355 0.128000000000 + 8 0.199152412355 0.199152412355 0.149364309266 0.384000000000 + 9 0.149364309266 0.149364309266 0.199152412355 0.384000000000 + 10 0.149364309266 0.149364309266 0.149364309266 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 39.363255399000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 39.368049077000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 39.390233015000 (SEC) + + + ------------------------------------------- + RELAX CELL : 22 + RELAX IONS : 1 (in total: 22) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 22 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000085 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000294182700 + Error Threshold = 0.000000192310 + + Energy Rydberg eV + E_KohnSham -553.644130995631 -7532.714845799000 + E_Harris -553.644248505551 -7532.716444603472 + E_Fermi +0.833617119642 +11.341942777479 + + PW ALGORITHM --------------- ION= 22 ELEC= 2-------------------------------- + + Density error is 0.000122301085 + Error Threshold = 0.000000668597 + + Energy Rydberg eV + E_KohnSham -553.644043180216 -7532.713651008986 + E_Harris -553.644136160511 -7532.714916070787 + E_Fermi +0.833471484857 +11.339961314579 + + PW ALGORITHM --------------- ION= 22 ELEC= 3-------------------------------- + + Density error is 0.000005646818 + Error Threshold = 0.000000277957 + + Energy Rydberg eV + E_KohnSham -553.644075067926 -7532.714084863531 + E_Harris -553.644079583686 -7532.714146303591 + E_Fermi +0.833214226735 +11.336461138266 + + PW ALGORITHM --------------- ION= 22 ELEC= 4-------------------------------- + + Density error is 0.000001436719 + Error Threshold = 0.000000012834 + + Energy Rydberg eV + E_KohnSham -553.644076153253 -7532.714099630160 + E_Harris -553.644077167977 -7532.714113436195 + E_Fermi +0.833295821918 +11.337571297683 + + PW ALGORITHM --------------- ION= 22 ELEC= 5-------------------------------- + + Density error is 0.000000005296 + Error Threshold = 0.000000003265 + + Energy Rydberg eV + E_KohnSham -553.644076319244 -7532.714101888588 + E_Harris -553.644076323113 -7532.714101941222 + E_band -143.063881727497 -1946.483969492047 + E_one_elec -335.759587108225 -4568.243542799201 + E_Hartree +137.099196321252 +1865.330261189661 + E_xc -62.657031187697 -852.492643916386 + E_Ewald -292.326612688424 -3977.307609601666 + E_demet -0.000041656150 -0.000566760994 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.833278194115 +11.337331459118 + + charge density convergence is achieved + final etot is -7532.714101888588 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.234325 0.016000 + 2 -92.229427 0.016000 + 3 -92.229427 0.016000 + 4 -92.229425 0.016000 + 5 -53.734317 0.016000 + 6 -53.734317 0.016000 + 7 -53.734317 0.016000 + 8 -53.720728 0.016000 + 9 -53.720728 0.016000 + 10 -53.720728 0.016000 + 11 -53.720726 0.016000 + 12 -53.720726 0.016000 + 13 -53.720726 0.016000 + 14 -53.711338 0.016000 + 15 -53.711338 0.016000 + 16 -53.711338 0.016000 + 17 -0.066601 0.016000 + 18 8.223730 0.016000 + 19 8.223730 0.016000 + 20 8.223730 0.016000 + 21 9.607262 0.016000 + 22 9.607263 0.016000 + 23 9.607263 0.016000 + 24 16.529820 0.000000 + 25 16.529820 0.000000 + 26 16.529820 0.000000 + 27 16.872586 0.000000 + 28 16.872586 0.000000 + 29 16.872586 0.000000 + 30 16.872587 0.000000 + 31 16.872587 0.000000 + 32 16.872587 0.000000 + + 2/10 kpoint (Cartesian) = 0.199152 0.000000 0.000000 (439 pws) + 1 -92.233618 0.096000 + 2 -92.229623 0.096000 + 3 -92.228709 0.096000 + 4 -92.228708 0.096000 + 5 -53.733018 0.096000 + 6 -53.733018 0.096000 + 7 -53.732158 0.096000 + 8 -53.722023 0.096000 + 9 -53.722023 0.096000 + 10 -53.720758 0.096000 + 11 -53.720756 0.096000 + 12 -53.719829 0.096000 + 13 -53.719829 0.096000 + 14 -53.713568 0.096000 + 15 -53.712234 0.096000 + 16 -53.712234 0.096000 + 17 0.300341 0.096000 + 18 5.673433 0.096000 + 19 8.560198 0.096000 + 20 8.560198 0.096000 + 21 9.957070 0.096000 + 22 9.957070 0.096000 + 23 12.795209 0.000000 + 24 13.633723 0.000000 + 25 13.633723 0.000000 + 26 15.149033 0.000000 + 27 15.149033 0.000000 + 28 16.892488 0.000000 + 29 17.186578 0.000000 + 30 17.186578 0.000000 + 31 20.452728 0.000000 + 32 20.452728 0.000000 + + 3/10 kpoint (Cartesian) = 0.149364 0.000000 0.000000 (438 pws) + 1 -92.232196 0.096000 + 2 -92.229460 0.096000 + 3 -92.228932 0.096000 + 4 -92.228931 0.096000 + 5 -53.729618 0.096000 + 6 -53.729618 0.096000 + 7 -53.726471 0.096000 + 8 -53.725418 0.096000 + 9 -53.725418 0.096000 + 10 -53.720805 0.096000 + 11 -53.720803 0.096000 + 12 -53.719371 0.096000 + 13 -53.717480 0.096000 + 14 -53.717480 0.096000 + 15 -53.714579 0.096000 + 16 -53.714579 0.096000 + 17 1.395056 0.096000 + 18 3.199078 0.096000 + 19 9.571122 0.096000 + 20 9.571122 0.096000 + 21 10.938810 0.096000 + 22 10.938811 0.096000 + 23 11.260796 0.095997 + 24 11.260796 0.095997 + 25 12.977629 0.000000 + 26 12.977629 0.000000 + 27 17.176463 0.000000 + 28 17.976093 0.000000 + 29 18.129507 0.000000 + 30 18.129507 0.000000 + 31 19.701104 0.000000 + 32 19.701104 0.000000 + + 4/10 kpoint (Cartesian) = 0.199152 0.199152 0.000000 (440 pws) + 1 -92.234146 0.192000 + 2 -92.229485 0.192000 + 3 -92.229484 0.192000 + 4 -92.228064 0.192000 + 5 -53.731757 0.192000 + 6 -53.731546 0.192000 + 7 -53.731545 0.192000 + 8 -53.724183 0.192000 + 9 -53.721088 0.192000 + 10 -53.721086 0.192000 + 11 -53.719592 0.192000 + 12 -53.719591 0.192000 + 13 -53.719503 0.192000 + 14 -53.716598 0.192000 + 15 -53.713167 0.192000 + 16 -53.711908 0.192000 + 17 0.666235 0.192000 + 18 6.024661 0.192000 + 19 6.024661 0.192000 + 20 8.896910 0.192000 + 21 10.250298 0.192000 + 22 11.310716 0.176007 + 23 13.110160 0.000000 + 24 13.110160 0.000000 + 25 13.973530 0.000000 + 26 13.973530 0.000000 + 27 15.499890 0.000000 + 28 15.499891 0.000000 + 29 17.505536 0.000000 + 30 19.043332 0.000000 + 31 19.114497 0.000000 + 32 20.168346 0.000000 + + 5/10 kpoint (Cartesian) = 0.199152 0.149364 0.000000 (440 pws) + 1 -92.231732 0.384000 + 2 -92.230296 0.384000 + 3 -92.229341 0.384000 + 4 -92.229322 0.384000 + 5 -53.729786 0.384000 + 6 -53.728457 0.384000 + 7 -53.727486 0.384000 + 8 -53.727157 0.384000 + 9 -53.724382 0.384000 + 10 -53.721944 0.384000 + 11 -53.719093 0.384000 + 12 -53.718877 0.384000 + 13 -53.718638 0.384000 + 14 -53.716711 0.384000 + 15 -53.715613 0.384000 + 16 -53.713608 0.384000 + 17 1.757965 0.384000 + 18 3.557203 0.384000 + 19 7.072795 0.384000 + 20 8.792689 0.384000 + 21 9.908568 0.384000 + 22 11.435465 0.000000 + 23 11.599360 0.000000 + 24 13.041771 0.000000 + 25 14.348665 0.000000 + 26 14.992259 0.000000 + 27 15.904155 0.000000 + 28 16.350507 0.000000 + 29 16.686482 0.000000 + 30 17.613194 0.000000 + 31 18.025396 0.000000 + 32 21.783046 0.000000 + + 6/10 kpoint (Cartesian) = 0.149364 0.149364 0.000000 (435 pws) + 1 -92.230144 0.192000 + 2 -92.230084 0.192000 + 3 -92.230083 0.192000 + 4 -92.229263 0.192000 + 5 -53.728886 0.192000 + 6 -53.728884 0.192000 + 7 -53.728884 0.192000 + 8 -53.725993 0.192000 + 9 -53.725420 0.192000 + 10 -53.721671 0.192000 + 11 -53.721669 0.192000 + 12 -53.718320 0.192000 + 13 -53.716627 0.192000 + 14 -53.715925 0.192000 + 15 -53.715923 0.192000 + 16 -53.713726 0.192000 + 17 2.840964 0.192000 + 18 4.626189 0.192000 + 19 4.626189 0.192000 + 20 6.388100 0.192000 + 21 10.922369 0.192000 + 22 12.479513 0.000000 + 23 12.615823 0.000000 + 24 12.615823 0.000000 + 25 14.172808 0.000000 + 26 14.172808 0.000000 + 27 14.311728 0.000000 + 28 15.848026 0.000000 + 29 18.539303 0.000000 + 30 18.539303 0.000000 + 31 19.409282 0.000000 + 32 21.311216 0.000000 + + 7/10 kpoint (Cartesian) = 0.199152 0.199152 0.199152 (439 pws) + 1 -92.232636 0.128000 + 2 -92.229152 0.128000 + 3 -92.229152 0.128000 + 4 -92.229150 0.128000 + 5 -53.731396 0.128000 + 6 -53.731395 0.128000 + 7 -53.731395 0.128000 + 8 -53.722078 0.128000 + 9 -53.722078 0.128000 + 10 -53.722075 0.128000 + 11 -53.719664 0.128000 + 12 -53.718778 0.128000 + 13 -53.718776 0.128000 + 14 -53.718776 0.128000 + 15 -53.712632 0.128000 + 16 -53.712632 0.128000 + 17 1.031136 0.128000 + 18 6.374809 0.128000 + 19 6.374809 0.128000 + 20 6.374809 0.128000 + 21 11.537132 0.000000 + 22 11.537132 0.000000 + 23 11.537133 0.000000 + 24 13.523170 0.000000 + 25 13.523171 0.000000 + 26 13.523171 0.000000 + 27 16.616413 0.000000 + 28 17.820438 0.000000 + 29 17.820438 0.000000 + 30 17.820438 0.000000 + 31 19.462169 0.000000 + 32 19.462169 0.000000 + + 8/10 kpoint (Cartesian) = 0.199152 0.199152 0.149364 (439 pws) + 1 -92.231167 0.384000 + 2 -92.230650 0.384000 + 3 -92.228694 0.384000 + 4 -92.228693 0.384000 + 5 -53.731142 0.384000 + 6 -53.731141 0.384000 + 7 -53.729186 0.384000 + 8 -53.724812 0.384000 + 9 -53.723079 0.384000 + 10 -53.723076 0.384000 + 11 -53.718072 0.384000 + 12 -53.718071 0.384000 + 13 -53.717794 0.384000 + 14 -53.716876 0.384000 + 15 -53.714529 0.384000 + 16 -53.714079 0.384000 + 17 2.119925 0.384000 + 18 3.914462 0.384000 + 19 7.414971 0.384000 + 20 7.414971 0.384000 + 21 9.177146 0.384000 + 22 9.177146 0.384000 + 23 12.579649 0.000000 + 24 14.280137 0.000000 + 25 14.499131 0.000000 + 26 14.499132 0.000000 + 27 16.258723 0.000000 + 28 16.258723 0.000000 + 29 17.851066 0.000000 + 30 18.766393 0.000000 + 31 20.343881 0.000000 + 32 20.480190 0.000000 + + 9/10 kpoint (Cartesian) = 0.149364 0.149364 0.199152 (435 pws) + 1 -92.230613 0.384000 + 2 -92.229714 0.384000 + 3 -92.229712 0.384000 + 4 -92.229531 0.384000 + 5 -53.732376 0.384000 + 6 -53.731614 0.384000 + 7 -53.731612 0.384000 + 8 -53.729112 0.384000 + 9 -53.721002 0.384000 + 10 -53.718994 0.384000 + 11 -53.718993 0.384000 + 12 -53.716348 0.384000 + 13 -53.716182 0.384000 + 14 -53.715898 0.384000 + 15 -53.715896 0.384000 + 16 -53.714001 0.384000 + 17 3.200139 0.384000 + 18 4.980709 0.384000 + 19 4.980709 0.384000 + 20 6.733264 0.384000 + 21 8.489136 0.384000 + 22 10.207321 0.384000 + 23 10.207322 0.384000 + 24 11.921567 0.000000 + 25 15.541497 0.000000 + 26 17.163981 0.000000 + 27 17.163981 0.000000 + 28 18.796860 0.000000 + 29 18.869879 0.000000 + 30 18.869879 0.000000 + 31 19.726572 0.000000 + 32 21.622657 0.000000 + + 10/10 kpoint (Cartesian) = 0.149364 0.149364 0.149364 (440 pws) + 1 -92.229972 0.128000 + 2 -92.229972 0.128000 + 3 -92.229970 0.128000 + 4 -92.229576 0.128000 + 5 -53.734458 0.128000 + 6 -53.734456 0.128000 + 7 -53.734456 0.128000 + 8 -53.733111 0.128000 + 9 -53.716467 0.128000 + 10 -53.716467 0.128000 + 11 -53.716464 0.128000 + 12 -53.715622 0.128000 + 13 -53.715620 0.128000 + 14 -53.715620 0.128000 + 15 -53.714724 0.128000 + 16 -53.714724 0.128000 + 17 4.272141 0.128000 + 18 6.035066 0.128000 + 19 6.035066 0.128000 + 20 6.035066 0.128000 + 21 7.810068 0.128000 + 22 7.810068 0.128000 + 23 7.810068 0.128000 + 24 9.538792 0.128000 + 25 19.774008 0.000000 + 26 19.774008 0.000000 + 27 19.774008 0.000000 + 28 20.679951 0.000000 + 29 20.679951 0.000000 + 30 20.679951 0.000000 + 31 22.270770 0.000000 + 32 22.270770 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.917617 +0.000000 +0.000000 + +0.000000 +0.917617 -0.000000 + +0.000000 -0.000000 +0.917617 + TOTAL-PRESSURE: +0.917617 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.008511949564 +2.008511949564 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.008511949564 +0.000000000000 +2.008511949564 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.008511949564 +2.008511949564 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.210235732755 + Volume (A^3)) = +64.935979705653 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019406883866 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019406883866 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019406883866 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248792926144 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248792926144 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248792926144 + DONE : SETUP UNITCELL Time : 41.466721661000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019406883866 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019406883866 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019406883866 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.520188419744 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 41.503332382000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199034340915 0.000000000000 0.000000000000 0.096000000000 + 3 0.149275755686 0.000000000000 0.000000000000 0.096000000000 + 4 0.199034340915 0.199034340915 0.000000000000 0.192000000000 + 5 0.199034340915 0.149275755686 0.000000000000 0.384000000000 + 6 0.149275755686 0.149275755686 0.000000000000 0.192000000000 + 7 0.199034340915 0.199034340915 0.199034340915 0.128000000000 + 8 0.199034340915 0.199034340915 0.149275755686 0.384000000000 + 9 0.149275755686 0.149275755686 0.199034340915 0.384000000000 + 10 0.149275755686 0.149275755686 0.149275755686 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 41.503565603000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 41.508356535000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 41.530460370000 (SEC) + + + ------------------------------------------- + RELAX CELL : 23 + RELAX IONS : 1 (in total: 23) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 23 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000045 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000154957011 + Error Threshold = 0.000000101284 + + Energy Rydberg eV + E_KohnSham -553.644111336899 -7532.714578328225 + E_Harris -553.644173230124 -7532.715420428749 + E_Fermi +0.831102357021 +11.307727676717 + + PW ALGORITHM --------------- ION= 23 ELEC= 2-------------------------------- + + Density error is 0.000064430866 + Error Threshold = 0.000000352175 + + Energy Rydberg eV + E_KohnSham -553.644065067395 -7532.713948799326 + E_Harris -553.644114056658 -7532.714615332441 + E_Fermi +0.831208005456 +11.309165097422 + + PW ALGORITHM --------------- ION= 23 ELEC= 3-------------------------------- + + Density error is 0.000002981186 + Error Threshold = 0.000000146434 + + Energy Rydberg eV + E_KohnSham -553.644081873271 -7532.714177454997 + E_Harris -553.644084252465 -7532.714209825591 + E_Fermi +0.831394661447 +11.311704682454 + + PW ALGORITHM --------------- ION= 23 ELEC= 4-------------------------------- + + Density error is 0.000000797241 + Error Threshold = 0.000000006775 + + Energy Rydberg eV + E_KohnSham -553.644082434099 -7532.714185085450 + E_Harris -553.644082999936 -7532.714192784059 + E_Fermi +0.831334918722 +11.310891840992 + + PW ALGORITHM --------------- ION= 23 ELEC= 5-------------------------------- + + Density error is 0.000000002277 + Error Threshold = 0.000000001812 + + Energy Rydberg eV + E_KohnSham -553.644082528398 -7532.714186368458 + E_Harris -553.644082530046 -7532.714186390881 + E_band -143.142330857218 -1947.551324659384 + E_one_elec -336.032528173879 -4571.957096510296 + E_Hartree +137.195146066695 +1866.635724449344 + E_xc -62.653357655232 -852.442662943080 + E_Ewald -292.153301084282 -3974.949584255815 + E_demet -0.000041681699 -0.000567108610 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831348301897 +11.311073928425 + + charge density convergence is achieved + final etot is -7532.714186368458 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.260678 0.016000 + 2 -92.255807 0.016000 + 3 -92.255806 0.016000 + 4 -92.255806 0.016000 + 5 -53.760323 0.016000 + 6 -53.760323 0.016000 + 7 -53.760323 0.016000 + 8 -53.746837 0.016000 + 9 -53.746837 0.016000 + 10 -53.746837 0.016000 + 11 -53.746836 0.016000 + 12 -53.746836 0.016000 + 13 -53.746836 0.016000 + 14 -53.737518 0.016000 + 15 -53.737518 0.016000 + 16 -53.737518 0.016000 + 17 -0.078351 0.016000 + 18 8.203908 0.016000 + 19 8.203908 0.016000 + 20 8.203908 0.016000 + 21 9.583428 0.016000 + 22 9.583428 0.016000 + 23 9.583429 0.016000 + 24 16.505056 0.000000 + 25 16.505056 0.000000 + 26 16.505056 0.000000 + 27 16.839980 0.000000 + 28 16.839980 0.000000 + 29 16.839980 0.000000 + 30 16.839980 0.000000 + 31 16.839980 0.000000 + 32 16.839980 0.000000 + + 2/10 kpoint (Cartesian) = 0.199034 0.000000 0.000000 (439 pws) + 1 -92.259971 0.096000 + 2 -92.255997 0.096000 + 3 -92.255080 0.096000 + 4 -92.255079 0.096000 + 5 -53.759033 0.096000 + 6 -53.759033 0.096000 + 7 -53.758180 0.096000 + 8 -53.748123 0.096000 + 9 -53.748123 0.096000 + 10 -53.746866 0.096000 + 11 -53.746866 0.096000 + 12 -53.745946 0.096000 + 13 -53.745946 0.096000 + 14 -53.739730 0.096000 + 15 -53.738406 0.096000 + 16 -53.738406 0.096000 + 17 0.288159 0.096000 + 18 5.655325 0.096000 + 19 8.540046 0.096000 + 20 8.540046 0.096000 + 21 9.933060 0.096000 + 22 9.933060 0.096000 + 23 12.769115 0.000000 + 24 13.608503 0.000000 + 25 13.608503 0.000000 + 26 15.116761 0.000000 + 27 15.116761 0.000000 + 28 16.867285 0.000000 + 29 17.153709 0.000000 + 30 17.153709 0.000000 + 31 20.419741 0.000000 + 32 20.419741 0.000000 + + 3/10 kpoint (Cartesian) = 0.149276 0.000000 0.000000 (438 pws) + 1 -92.258553 0.096000 + 2 -92.255810 0.096000 + 3 -92.255305 0.096000 + 4 -92.255305 0.096000 + 5 -53.755659 0.096000 + 6 -53.755659 0.096000 + 7 -53.752536 0.096000 + 8 -53.751492 0.096000 + 9 -53.751492 0.096000 + 10 -53.746914 0.096000 + 11 -53.746913 0.096000 + 12 -53.745489 0.096000 + 13 -53.743614 0.096000 + 14 -53.743614 0.096000 + 15 -53.740734 0.096000 + 16 -53.740734 0.096000 + 17 1.381605 0.096000 + 18 3.183597 0.096000 + 19 9.549972 0.096000 + 20 9.549972 0.096000 + 21 10.915409 0.096000 + 22 10.915409 0.096000 + 23 11.237956 0.095993 + 24 11.237956 0.095993 + 25 12.945593 0.000000 + 26 12.945593 0.000000 + 27 17.146076 0.000000 + 28 17.949573 0.000000 + 29 18.095842 0.000000 + 30 18.095842 0.000000 + 31 19.666117 0.000000 + 32 19.666117 0.000000 + + 4/10 kpoint (Cartesian) = 0.199034 0.199034 0.000000 (440 pws) + 1 -92.260513 0.192000 + 2 -92.255858 0.192000 + 3 -92.255857 0.192000 + 4 -92.254427 0.192000 + 5 -53.757782 0.192000 + 6 -53.757572 0.192000 + 7 -53.757571 0.192000 + 8 -53.750267 0.192000 + 9 -53.747194 0.192000 + 10 -53.747194 0.192000 + 11 -53.745709 0.192000 + 12 -53.745709 0.192000 + 13 -53.745622 0.192000 + 14 -53.742737 0.192000 + 15 -53.739333 0.192000 + 16 -53.738083 0.192000 + 17 0.653625 0.192000 + 18 6.006194 0.192000 + 19 6.006194 0.192000 + 20 8.876426 0.192000 + 21 10.227375 0.192000 + 22 11.284454 0.176014 + 23 13.084296 0.000000 + 24 13.084297 0.000000 + 25 13.947935 0.000000 + 26 13.947935 0.000000 + 27 15.466851 0.000000 + 28 15.466852 0.000000 + 29 17.472355 0.000000 + 30 19.012116 0.000000 + 31 19.081153 0.000000 + 32 20.132384 0.000000 + + 5/10 kpoint (Cartesian) = 0.199034 0.149276 0.000000 (440 pws) + 1 -92.258089 0.384000 + 2 -92.256659 0.384000 + 3 -92.255717 0.384000 + 4 -92.255695 0.384000 + 5 -53.755826 0.384000 + 6 -53.754508 0.384000 + 7 -53.753543 0.384000 + 8 -53.753217 0.384000 + 9 -53.750463 0.384000 + 10 -53.748043 0.384000 + 11 -53.745215 0.384000 + 12 -53.745000 0.384000 + 13 -53.744763 0.384000 + 14 -53.742850 0.384000 + 15 -53.741760 0.384000 + 16 -53.739771 0.384000 + 17 1.744098 0.384000 + 18 3.541328 0.384000 + 19 7.053293 0.384000 + 20 8.771771 0.384000 + 21 9.887078 0.384000 + 22 11.408550 0.000000 + 23 11.576168 0.000000 + 24 13.015623 0.000000 + 25 14.316707 0.000000 + 26 14.965538 0.000000 + 27 15.872648 0.000000 + 28 16.319828 0.000000 + 29 16.657885 0.000000 + 30 17.579518 0.000000 + 31 17.991541 0.000000 + 32 21.748787 0.000000 + + 6/10 kpoint (Cartesian) = 0.149276 0.149276 0.000000 (435 pws) + 1 -92.256496 0.192000 + 2 -92.256452 0.192000 + 3 -92.256452 0.192000 + 4 -92.255630 0.192000 + 5 -53.754932 0.192000 + 6 -53.754931 0.192000 + 7 -53.754930 0.192000 + 8 -53.752061 0.192000 + 9 -53.751494 0.192000 + 10 -53.747772 0.192000 + 11 -53.747771 0.192000 + 12 -53.744448 0.192000 + 13 -53.742768 0.192000 + 14 -53.742070 0.192000 + 15 -53.742069 0.192000 + 16 -53.739888 0.192000 + 17 2.825878 0.192000 + 18 4.609159 0.192000 + 19 4.609160 0.192000 + 20 6.369260 0.192000 + 21 10.899853 0.192000 + 22 12.451464 0.000000 + 23 12.591568 0.000000 + 24 12.591568 0.000000 + 25 14.143119 0.000000 + 26 14.143119 0.000000 + 27 14.285681 0.000000 + 28 15.816293 0.000000 + 29 18.505353 0.000000 + 30 18.505353 0.000000 + 31 19.374285 0.000000 + 32 21.274822 0.000000 + + 7/10 kpoint (Cartesian) = 0.199034 0.199034 0.199034 (439 pws) + 1 -92.258991 0.128000 + 2 -92.255522 0.128000 + 3 -92.255520 0.128000 + 4 -92.255520 0.128000 + 5 -53.757423 0.128000 + 6 -53.757423 0.128000 + 7 -53.757422 0.128000 + 8 -53.748177 0.128000 + 9 -53.748176 0.128000 + 10 -53.748176 0.128000 + 11 -53.745780 0.128000 + 12 -53.744901 0.128000 + 13 -53.744901 0.128000 + 14 -53.744901 0.128000 + 15 -53.738802 0.128000 + 16 -53.738802 0.128000 + 17 1.018103 0.128000 + 18 6.355997 0.128000 + 19 6.355997 0.128000 + 20 6.355997 0.128000 + 21 11.513120 0.000000 + 22 11.513120 0.000000 + 23 11.513120 0.000000 + 24 13.495407 0.000000 + 25 13.495407 0.000000 + 26 13.495407 0.000000 + 27 16.586554 0.000000 + 28 17.786991 0.000000 + 29 17.786991 0.000000 + 30 17.786991 0.000000 + 31 19.428317 0.000000 + 32 19.428317 0.000000 + + 8/10 kpoint (Cartesian) = 0.199034 0.199034 0.149276 (439 pws) + 1 -92.257522 0.384000 + 2 -92.257019 0.384000 + 3 -92.255057 0.384000 + 4 -92.255056 0.384000 + 5 -53.757172 0.384000 + 6 -53.757171 0.384000 + 7 -53.755230 0.384000 + 8 -53.750889 0.384000 + 9 -53.749169 0.384000 + 10 -53.749168 0.384000 + 11 -53.744201 0.384000 + 12 -53.744201 0.384000 + 13 -53.743925 0.384000 + 14 -53.743014 0.384000 + 15 -53.740685 0.384000 + 16 -53.740238 0.384000 + 17 2.105648 0.384000 + 18 3.898198 0.384000 + 19 7.395299 0.384000 + 20 7.395299 0.384000 + 21 9.154932 0.384000 + 22 9.154933 0.384000 + 23 12.554161 0.000000 + 24 14.252759 0.000000 + 25 14.471235 0.000000 + 26 14.471235 0.000000 + 27 16.226320 0.000000 + 28 16.226320 0.000000 + 29 17.819596 0.000000 + 30 18.732133 0.000000 + 31 20.308244 0.000000 + 32 20.444697 0.000000 + + 9/10 kpoint (Cartesian) = 0.149276 0.149276 0.199034 (435 pws) + 1 -92.256973 0.384000 + 2 -92.256077 0.384000 + 3 -92.256076 0.384000 + 4 -92.255899 0.384000 + 5 -53.758395 0.384000 + 6 -53.757639 0.384000 + 7 -53.757638 0.384000 + 8 -53.755156 0.384000 + 9 -53.747109 0.384000 + 10 -53.745116 0.384000 + 11 -53.745116 0.384000 + 12 -53.742491 0.384000 + 13 -53.742325 0.384000 + 14 -53.742043 0.384000 + 15 -53.742042 0.384000 + 16 -53.740161 0.384000 + 17 3.184654 0.384000 + 18 4.963312 0.384000 + 19 4.963312 0.384000 + 20 6.714239 0.384000 + 21 8.467537 0.384000 + 22 10.184160 0.384000 + 23 10.184160 0.384000 + 24 11.896605 0.000000 + 25 15.511719 0.000000 + 26 17.132795 0.000000 + 27 17.132795 0.000000 + 28 18.763323 0.000000 + 29 18.835369 0.000000 + 30 18.835370 0.000000 + 31 19.691303 0.000000 + 32 21.585835 0.000000 + + 10/10 kpoint (Cartesian) = 0.149276 0.149276 0.149276 (440 pws) + 1 -92.256339 0.128000 + 2 -92.256338 0.128000 + 3 -92.256338 0.128000 + 4 -92.255930 0.128000 + 5 -53.760461 0.128000 + 6 -53.760461 0.128000 + 7 -53.760460 0.128000 + 8 -53.759125 0.128000 + 9 -53.742608 0.128000 + 10 -53.742607 0.128000 + 11 -53.742607 0.128000 + 12 -53.741769 0.128000 + 13 -53.741769 0.128000 + 14 -53.741769 0.128000 + 15 -53.740879 0.128000 + 16 -53.740879 0.128000 + 17 4.255494 0.128000 + 18 6.016729 0.128000 + 19 6.016729 0.128000 + 20 6.016729 0.128000 + 21 7.789108 0.128000 + 22 7.789108 0.128000 + 23 7.789108 0.128000 + 24 9.516212 0.128000 + 25 19.739945 0.000000 + 26 19.739945 0.000000 + 27 19.739945 0.000000 + 28 20.643838 0.000000 + 29 20.643838 0.000000 + 30 20.643838 0.000000 + 31 22.233006 0.000000 + 32 22.233006 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +1.125771 +0.000000 +0.000000 + +0.000000 +1.125771 -0.000000 + +0.000000 -0.000000 +1.125771 + TOTAL-PRESSURE: +1.125771 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009703441933 +2.009703441933 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009703441933 +0.000000000000 +2.009703441933 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009703441933 +2.009703441933 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +437.491148323164 + Volume (A^3)) = +64.829422072745 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.017207112270 +0.000000000000 +0.000000000000 + +0.000000000000 +4.017207112270 +0.000000000000 + +0.000000000000 +0.000000000000 +4.017207112270 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248929161991 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248929161991 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248929161991 + DONE : SETUP UNITCELL Time : 43.616043511000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.017207112270 +0.000000000000 +0.000000000000 + +0.000000000000 +4.017207112270 +0.000000000000 + +0.000000000000 +0.000000000000 +4.017207112270 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.510599837656 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 43.652680706000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199143329592 0.000000000000 0.000000000000 0.096000000000 + 3 0.149357497194 0.000000000000 0.000000000000 0.096000000000 + 4 0.199143329592 0.199143329592 0.000000000000 0.192000000000 + 5 0.199143329592 0.149357497194 0.000000000000 0.384000000000 + 6 0.149357497194 0.149357497194 0.000000000000 0.192000000000 + 7 0.199143329592 0.199143329592 0.199143329592 0.128000000000 + 8 0.199143329592 0.199143329592 0.149357497194 0.384000000000 + 9 0.149357497194 0.149357497194 0.199143329592 0.384000000000 + 10 0.149357497194 0.149357497194 0.149357497194 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 43.652875732000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 43.657631927000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 43.679769499000 (SEC) + + + ------------------------------------------- + RELAX CELL : 24 + RELAX IONS : 1 (in total: 24) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 24 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000038 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000131533720 + Error Threshold = 0.000000086221 + + Energy Rydberg eV + E_KohnSham -553.644101585082 -7532.714445647954 + E_Harris -553.644154124309 -7532.715160480805 + E_Fermi +0.833356586778 +11.338398046011 + + PW ALGORITHM --------------- ION= 24 ELEC= 2-------------------------------- + + Density error is 0.000054683529 + Error Threshold = 0.000000298940 + + Energy Rydberg eV + E_KohnSham -553.644062319467 -7532.713911411848 + E_Harris -553.644103893780 -7532.714477059400 + E_Fermi +0.833259129728 +11.337072074828 + + PW ALGORITHM --------------- ION= 24 ELEC= 3-------------------------------- + + Density error is 0.000002524722 + Error Threshold = 0.000000124281 + + Energy Rydberg eV + E_KohnSham -553.644076580984 -7532.714105449742 + E_Harris -553.644078595744 -7532.714132861960 + E_Fermi +0.833086964679 +11.334729649161 + + PW ALGORITHM --------------- ION= 24 ELEC= 4-------------------------------- + + Density error is 0.000000677564 + Error Threshold = 0.000000005738 + + Energy Rydberg eV + E_KohnSham -553.644077055574 -7532.714111906876 + E_Harris -553.644077536168 -7532.714118445690 + E_Fermi +0.833142052487 +11.335479157241 + + PW ALGORITHM --------------- ION= 24 ELEC= 5-------------------------------- + + Density error is 0.000000002126 + Error Threshold = 0.000000001540 + + Energy Rydberg eV + E_KohnSham -553.644077135206 -7532.714112990315 + E_Harris -553.644077136746 -7532.714113011270 + E_band -143.069895001531 -1946.565784282535 + E_one_elec -335.780887986404 -4568.533356114835 + E_Hartree +137.106943206034 +1865.435662964449 + E_xc -62.656810175967 -852.489636897527 + E_Ewald -292.313280521266 -3977.126216161621 + E_demet -0.000041657604 -0.000566780780 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.833129672816 +11.335310723176 + + charge density convergence is achieved + final etot is -7532.714112990315 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.236336 0.016000 + 2 -92.231440 0.016000 + 3 -92.231439 0.016000 + 4 -92.231439 0.016000 + 5 -53.736311 0.016000 + 6 -53.736311 0.016000 + 7 -53.736311 0.016000 + 8 -53.722729 0.016000 + 9 -53.722729 0.016000 + 10 -53.722729 0.016000 + 11 -53.722728 0.016000 + 12 -53.722728 0.016000 + 13 -53.722728 0.016000 + 14 -53.713345 0.016000 + 15 -53.713345 0.016000 + 16 -53.713345 0.016000 + 17 -0.067505 0.016000 + 18 8.222205 0.016000 + 19 8.222205 0.016000 + 20 8.222205 0.016000 + 21 9.605429 0.016000 + 22 9.605429 0.016000 + 23 9.605429 0.016000 + 24 16.527914 0.000000 + 25 16.527914 0.000000 + 26 16.527914 0.000000 + 27 16.870078 0.000000 + 28 16.870078 0.000000 + 29 16.870078 0.000000 + 30 16.870078 0.000000 + 31 16.870078 0.000000 + 32 16.870078 0.000000 + + 2/10 kpoint (Cartesian) = 0.199143 0.000000 0.000000 (439 pws) + 1 -92.235629 0.096000 + 2 -92.231635 0.096000 + 3 -92.230721 0.096000 + 4 -92.230720 0.096000 + 5 -53.735012 0.096000 + 6 -53.735012 0.096000 + 7 -53.734153 0.096000 + 8 -53.724024 0.096000 + 9 -53.724024 0.096000 + 10 -53.722759 0.096000 + 11 -53.722758 0.096000 + 12 -53.721831 0.096000 + 13 -53.721831 0.096000 + 14 -53.715574 0.096000 + 15 -53.714240 0.096000 + 16 -53.714240 0.096000 + 17 0.299403 0.096000 + 18 5.672040 0.096000 + 19 8.558648 0.096000 + 20 8.558648 0.096000 + 21 9.955223 0.096000 + 22 9.955223 0.096000 + 23 12.793202 0.000000 + 24 13.631783 0.000000 + 25 13.631783 0.000000 + 26 15.146550 0.000000 + 27 15.146550 0.000000 + 28 16.890548 0.000000 + 29 17.184049 0.000000 + 30 17.184049 0.000000 + 31 20.450189 0.000000 + 32 20.450189 0.000000 + + 3/10 kpoint (Cartesian) = 0.149357 0.000000 0.000000 (438 pws) + 1 -92.234207 0.096000 + 2 -92.231470 0.096000 + 3 -92.230944 0.096000 + 4 -92.230943 0.096000 + 5 -53.731614 0.096000 + 6 -53.731614 0.096000 + 7 -53.728470 0.096000 + 8 -53.727417 0.096000 + 9 -53.727417 0.096000 + 10 -53.722807 0.096000 + 11 -53.722806 0.096000 + 12 -53.721373 0.096000 + 13 -53.719484 0.096000 + 14 -53.719484 0.096000 + 15 -53.716584 0.096000 + 16 -53.716584 0.096000 + 17 1.394022 0.096000 + 18 3.197887 0.096000 + 19 9.569495 0.096000 + 20 9.569495 0.096000 + 21 10.937011 0.096000 + 22 10.937011 0.096000 + 23 11.259039 0.095996 + 24 11.259039 0.095996 + 25 12.975163 0.000000 + 26 12.975164 0.000000 + 27 17.174126 0.000000 + 28 17.974052 0.000000 + 29 18.126918 0.000000 + 30 18.126918 0.000000 + 31 19.698412 0.000000 + 32 19.698412 0.000000 + + 4/10 kpoint (Cartesian) = 0.199143 0.199143 0.000000 (440 pws) + 1 -92.236159 0.192000 + 2 -92.231497 0.192000 + 3 -92.231496 0.192000 + 4 -92.230076 0.192000 + 5 -53.733752 0.192000 + 6 -53.733541 0.192000 + 7 -53.733540 0.192000 + 8 -53.726183 0.192000 + 9 -53.723089 0.192000 + 10 -53.723088 0.192000 + 11 -53.721594 0.192000 + 12 -53.721593 0.192000 + 13 -53.721506 0.192000 + 14 -53.718602 0.192000 + 15 -53.715173 0.192000 + 16 -53.713914 0.192000 + 17 0.665264 0.192000 + 18 6.023240 0.192000 + 19 6.023240 0.192000 + 20 8.895334 0.192000 + 21 10.248535 0.192000 + 22 11.308695 0.176007 + 23 13.108170 0.000000 + 24 13.108170 0.000000 + 25 13.971561 0.000000 + 26 13.971561 0.000000 + 27 15.497348 0.000000 + 28 15.497348 0.000000 + 29 17.502983 0.000000 + 30 19.040931 0.000000 + 31 19.111931 0.000000 + 32 20.165579 0.000000 + + 5/10 kpoint (Cartesian) = 0.199143 0.149357 0.000000 (440 pws) + 1 -92.233743 0.384000 + 2 -92.232308 0.384000 + 3 -92.231354 0.384000 + 4 -92.231335 0.384000 + 5 -53.731783 0.384000 + 6 -53.730454 0.384000 + 7 -53.729483 0.384000 + 8 -53.729155 0.384000 + 9 -53.726381 0.384000 + 10 -53.723945 0.384000 + 11 -53.721095 0.384000 + 12 -53.720879 0.384000 + 13 -53.720641 0.384000 + 14 -53.718715 0.384000 + 15 -53.717617 0.384000 + 16 -53.715614 0.384000 + 17 1.756898 0.384000 + 18 3.555982 0.384000 + 19 7.071294 0.384000 + 20 8.791080 0.384000 + 21 9.906914 0.384000 + 22 11.433395 0.000000 + 23 11.597576 0.000000 + 24 13.039760 0.000000 + 25 14.346205 0.000000 + 26 14.990203 0.000000 + 27 15.901731 0.000000 + 28 16.348147 0.000000 + 29 16.684282 0.000000 + 30 17.610603 0.000000 + 31 18.022792 0.000000 + 32 21.780410 0.000000 + + 6/10 kpoint (Cartesian) = 0.149357 0.149357 0.000000 (435 pws) + 1 -92.232155 0.192000 + 2 -92.232096 0.192000 + 3 -92.232096 0.192000 + 4 -92.231275 0.192000 + 5 -53.730882 0.192000 + 6 -53.730882 0.192000 + 7 -53.730881 0.192000 + 8 -53.727991 0.192000 + 9 -53.727419 0.192000 + 10 -53.723671 0.192000 + 11 -53.723670 0.192000 + 12 -53.720323 0.192000 + 13 -53.718631 0.192000 + 14 -53.717929 0.192000 + 15 -53.717928 0.192000 + 16 -53.715731 0.192000 + 17 2.839803 0.192000 + 18 4.624879 0.192000 + 19 4.624879 0.192000 + 20 6.386651 0.192000 + 21 10.920637 0.192000 + 22 12.477355 0.000000 + 23 12.613956 0.000000 + 24 12.613956 0.000000 + 25 14.170524 0.000000 + 26 14.170524 0.000000 + 27 14.309724 0.000000 + 28 15.845585 0.000000 + 29 18.536691 0.000000 + 30 18.536691 0.000000 + 31 19.406589 0.000000 + 32 21.308415 0.000000 + + 7/10 kpoint (Cartesian) = 0.199143 0.199143 0.199143 (439 pws) + 1 -92.234647 0.128000 + 2 -92.231165 0.128000 + 3 -92.231164 0.128000 + 4 -92.231164 0.128000 + 5 -53.733391 0.128000 + 6 -53.733391 0.128000 + 7 -53.733390 0.128000 + 8 -53.724079 0.128000 + 9 -53.724077 0.128000 + 10 -53.724077 0.128000 + 11 -53.721667 0.128000 + 12 -53.720780 0.128000 + 13 -53.720780 0.128000 + 14 -53.720779 0.128000 + 15 -53.714638 0.128000 + 16 -53.714638 0.128000 + 17 1.030133 0.128000 + 18 6.373362 0.128000 + 19 6.373362 0.128000 + 20 6.373362 0.128000 + 21 11.535285 0.000000 + 22 11.535285 0.000000 + 23 11.535285 0.000000 + 24 13.521035 0.000000 + 25 13.521035 0.000000 + 26 13.521035 0.000000 + 27 16.614116 0.000000 + 28 17.817865 0.000000 + 29 17.817865 0.000000 + 30 17.817865 0.000000 + 31 19.459564 0.000000 + 32 19.459564 0.000000 + + 8/10 kpoint (Cartesian) = 0.199143 0.199143 0.149357 (439 pws) + 1 -92.233178 0.384000 + 2 -92.232662 0.384000 + 3 -92.230706 0.384000 + 4 -92.230705 0.384000 + 5 -53.733138 0.384000 + 6 -53.733137 0.384000 + 7 -53.731182 0.384000 + 8 -53.726811 0.384000 + 9 -53.725078 0.384000 + 10 -53.725077 0.384000 + 11 -53.720075 0.384000 + 12 -53.720075 0.384000 + 13 -53.719797 0.384000 + 14 -53.718880 0.384000 + 15 -53.716534 0.384000 + 16 -53.716085 0.384000 + 17 2.118827 0.384000 + 18 3.913211 0.384000 + 19 7.413457 0.384000 + 20 7.413458 0.384000 + 21 9.175437 0.384000 + 22 9.175437 0.384000 + 23 12.577688 0.000000 + 24 14.278030 0.000000 + 25 14.496986 0.000000 + 26 14.496986 0.000000 + 27 16.256230 0.000000 + 28 16.256230 0.000000 + 29 17.848646 0.000000 + 30 18.763757 0.000000 + 31 20.341140 0.000000 + 32 20.477458 0.000000 + + 9/10 kpoint (Cartesian) = 0.149357 0.149357 0.199143 (435 pws) + 1 -92.232625 0.384000 + 2 -92.231725 0.384000 + 3 -92.231724 0.384000 + 4 -92.231543 0.384000 + 5 -53.734370 0.384000 + 6 -53.733608 0.384000 + 7 -53.733608 0.384000 + 8 -53.731109 0.384000 + 9 -53.723003 0.384000 + 10 -53.720997 0.384000 + 11 -53.720996 0.384000 + 12 -53.718353 0.384000 + 13 -53.718186 0.384000 + 14 -53.717902 0.384000 + 15 -53.717901 0.384000 + 16 -53.716007 0.384000 + 17 3.198948 0.384000 + 18 4.979371 0.384000 + 19 4.979371 0.384000 + 20 6.731800 0.384000 + 21 8.487475 0.384000 + 22 10.205539 0.384000 + 23 10.205540 0.384000 + 24 11.919647 0.000000 + 25 15.539207 0.000000 + 26 17.161582 0.000000 + 27 17.161582 0.000000 + 28 18.794280 0.000000 + 29 18.867224 0.000000 + 30 18.867224 0.000000 + 31 19.723859 0.000000 + 32 21.619824 0.000000 + + 10/10 kpoint (Cartesian) = 0.149357 0.149357 0.149357 (440 pws) + 1 -92.231985 0.128000 + 2 -92.231983 0.128000 + 3 -92.231983 0.128000 + 4 -92.231588 0.128000 + 5 -53.736451 0.128000 + 6 -53.736451 0.128000 + 7 -53.736450 0.128000 + 8 -53.735105 0.128000 + 9 -53.718471 0.128000 + 10 -53.718469 0.128000 + 11 -53.718469 0.128000 + 12 -53.717626 0.128000 + 13 -53.717626 0.128000 + 14 -53.717625 0.128000 + 15 -53.716729 0.128000 + 16 -53.716729 0.128000 + 17 4.270860 0.128000 + 18 6.033656 0.128000 + 19 6.033656 0.128000 + 20 6.033656 0.128000 + 21 7.808455 0.128000 + 22 7.808455 0.128000 + 23 7.808455 0.128000 + 24 9.537055 0.128000 + 25 19.771388 0.000000 + 26 19.771388 0.000000 + 27 19.771388 0.000000 + 28 20.677173 0.000000 + 29 20.677173 0.000000 + 30 20.677173 0.000000 + 31 22.267866 0.000000 + 32 22.267866 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +1.141063 +0.000000 +0.000000 + +0.000000 +1.141063 -0.000000 + +0.000000 -0.000000 +1.141063 + TOTAL-PRESSURE: +1.141063 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.008603556135 +2.008603556135 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.008603556135 +0.000000000000 +2.008603556135 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.008603556135 +2.008603556135 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +433.193137779370 + Volume (A^3)) = +64.192523381915 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.004008482691 +0.000000000000 +0.000000000000 + +0.000000000000 +4.004008482691 +0.000000000000 + +0.000000000000 +0.000000000000 +4.004008482691 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.249749720642 -0.000000000000 -0.000000000000 + -0.000000000000 +0.249749720642 -0.000000000000 + -0.000000000000 -0.000000000000 +0.249749720642 + DONE : SETUP UNITCELL Time : 45.758176111000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.004008482691 +0.000000000000 +0.000000000000 + +0.000000000000 +4.004008482691 +0.000000000000 + +0.000000000000 +0.000000000000 +4.004008482691 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.453068345128 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 45.794581944000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199799776514 0.000000000000 0.000000000000 0.096000000000 + 3 0.149849832385 0.000000000000 0.000000000000 0.096000000000 + 4 0.199799776514 0.199799776514 0.000000000000 0.192000000000 + 5 0.199799776514 0.149849832385 0.000000000000 0.384000000000 + 6 0.149849832385 0.149849832385 0.000000000000 0.192000000000 + 7 0.199799776514 0.199799776514 0.199799776514 0.128000000000 + 8 0.199799776514 0.199799776514 0.149849832385 0.384000000000 + 9 0.149849832385 0.149849832385 0.199799776514 0.384000000000 + 10 0.149849832385 0.149849832385 0.149849832385 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 45.794847494000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 45.799626872000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 45.821679073000 (SEC) + + + ------------------------------------------- + RELAX CELL : 25 + RELAX IONS : 1 (in total: 25) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 25 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.001358 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000003 + + Density error is 0.004665735802 + Error Threshold = 0.000003087070 + + Energy Rydberg eV + E_KohnSham -553.644750692426 -7532.723277206445 + E_Harris -553.646614570546 -7532.748636569246 + E_Fermi +0.845274564688 +11.500550454226 + + PW ALGORITHM --------------- ION= 25 ELEC= 2-------------------------------- + + Density error is 0.001939145244 + Error Threshold = 0.000010603945 + + Energy Rydberg eV + E_KohnSham -553.643358528126 -7532.704335839411 + E_Harris -553.644832557077 -7532.724391032155 + E_Fermi +0.844691720463 +11.492620451721 + + PW ALGORITHM --------------- ION= 25 ELEC= 3-------------------------------- + + Density error is 0.000088449290 + Error Threshold = 0.000004407148 + + Energy Rydberg eV + E_KohnSham -553.643863571301 -7532.711207304324 + E_Harris -553.643934329363 -7532.712170017146 + E_Fermi +0.843660445842 +11.478589240671 + + PW ALGORITHM --------------- ION= 25 ELEC= 4-------------------------------- + + Density error is 0.000022280276 + Error Threshold = 0.000000201021 + + Energy Rydberg eV + E_KohnSham -553.643881341122 -7532.711449075143 + E_Harris -553.643896427972 -7532.711654342260 + E_Fermi +0.843985689608 +11.483014409126 + + PW ALGORITHM --------------- ION= 25 ELEC= 5-------------------------------- + + Density error is 0.000000536462 + Error Threshold = 0.000000050637 + + Energy Rydberg eV + E_KohnSham -553.643883190958 -7532.711474243450 + E_Harris -553.643883457841 -7532.711477874586 + E_Fermi +0.843924086728 +11.482176258953 + + PW ALGORITHM --------------- ION= 25 ELEC= 6-------------------------------- + + Density error is 0.000000005617 + Error Threshold = 0.000000001219 + + Energy Rydberg eV + E_KohnSham -553.643883933915 -7532.711484351905 + E_Harris -553.643883937578 -7532.711484401744 + E_band -142.628408590954 -1940.559053509125 + E_one_elec -334.280568323892 -4548.120459883241 + E_Hartree +136.594245808517 +1858.460057008452 + E_xc -62.680671203679 -852.814282834555 + E_Ewald -293.276848585388 -3990.236232244512 + E_demet -0.000041629474 -0.000566398049 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.843916724011 +11.482076084045 + + charge density convergence is achieved + final etot is -7532.711484351905 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.086777 0.016000 + 2 -92.081721 0.016000 + 3 -92.081719 0.016000 + 4 -92.081719 0.016000 + 5 -53.589917 0.016000 + 6 -53.589917 0.016000 + 7 -53.589917 0.016000 + 8 -53.575740 0.016000 + 9 -53.575740 0.016000 + 10 -53.575740 0.016000 + 11 -53.575740 0.016000 + 12 -53.575740 0.016000 + 13 -53.575740 0.016000 + 14 -53.565962 0.016000 + 15 -53.565962 0.016000 + 16 -53.565962 0.016000 + 17 -0.001847 0.016000 + 18 8.332859 0.016000 + 19 8.332859 0.016000 + 20 8.332859 0.016000 + 21 9.738164 0.016000 + 22 9.738164 0.016000 + 23 9.738165 0.016000 + 24 16.665872 0.000000 + 25 16.665872 0.000000 + 26 16.665872 0.000000 + 27 17.052006 0.000000 + 28 17.052006 0.000000 + 29 17.052006 0.000000 + 30 17.052007 0.000000 + 31 17.052007 0.000000 + 32 17.052007 0.000000 + + 2/10 kpoint (Cartesian) = 0.199800 0.000000 0.000000 (439 pws) + 1 -92.086071 0.096000 + 2 -92.081952 0.096000 + 3 -92.081052 0.096000 + 4 -92.081051 0.096000 + 5 -53.588561 0.096000 + 6 -53.588561 0.096000 + 7 -53.587667 0.096000 + 8 -53.577092 0.096000 + 9 -53.577092 0.096000 + 10 -53.575772 0.096000 + 11 -53.575772 0.096000 + 12 -53.574805 0.096000 + 13 -53.574805 0.096000 + 14 -53.568287 0.096000 + 15 -53.566895 0.096000 + 16 -53.566895 0.096000 + 17 0.367467 0.096000 + 18 5.773085 0.096000 + 19 8.671133 0.096000 + 20 8.671133 0.096000 + 21 10.088888 0.096000 + 22 10.088889 0.096000 + 23 12.938553 0.000000 + 24 13.772374 0.000000 + 25 13.772374 0.000000 + 26 15.326773 0.000000 + 27 15.326774 0.000000 + 28 17.030954 0.000000 + 29 17.367431 0.000000 + 30 17.367431 0.000000 + 31 20.634150 0.000000 + 32 20.634150 0.000000 + + 3/10 kpoint (Cartesian) = 0.149850 0.000000 0.000000 (438 pws) + 1 -92.084623 0.096000 + 2 -92.081919 0.096000 + 3 -92.081262 0.096000 + 4 -92.081261 0.096000 + 5 -53.585014 0.096000 + 6 -53.585014 0.096000 + 7 -53.581740 0.096000 + 8 -53.580634 0.096000 + 9 -53.580634 0.096000 + 10 -53.575823 0.096000 + 11 -53.575822 0.096000 + 12 -53.574337 0.096000 + 13 -53.572359 0.096000 + 14 -53.572359 0.096000 + 15 -53.569337 0.096000 + 16 -53.569337 0.096000 + 17 1.469156 0.096000 + 18 3.284317 0.096000 + 19 9.687520 0.096000 + 20 9.687520 0.096000 + 21 11.067056 0.096000 + 22 11.067056 0.096000 + 23 11.386443 0.096000 + 24 11.386443 0.096000 + 25 13.154366 0.000000 + 26 13.154366 0.000000 + 27 17.343214 0.000000 + 28 18.121795 0.000000 + 29 18.314698 0.000000 + 30 18.314698 0.000000 + 31 19.893488 0.000000 + 32 19.893488 0.000000 + + 4/10 kpoint (Cartesian) = 0.199800 0.199800 0.000000 (440 pws) + 1 -92.086524 0.192000 + 2 -92.081819 0.192000 + 3 -92.081818 0.192000 + 4 -92.080453 0.192000 + 5 -53.587246 0.192000 + 6 -53.587027 0.192000 + 7 -53.587027 0.192000 + 8 -53.579346 0.192000 + 9 -53.576117 0.192000 + 10 -53.576117 0.192000 + 11 -53.574557 0.192000 + 12 -53.574557 0.192000 + 13 -53.574465 0.192000 + 14 -53.571447 0.192000 + 15 -53.567867 0.192000 + 16 -53.566554 0.192000 + 17 0.735712 0.192000 + 18 6.126278 0.192000 + 19 6.126279 0.192000 + 20 9.009662 0.192000 + 21 10.375918 0.192000 + 22 11.455465 0.176000 + 23 13.252137 0.000000 + 24 13.252138 0.000000 + 25 14.114238 0.000000 + 26 14.114238 0.000000 + 27 15.681899 0.000000 + 28 15.681899 0.000000 + 29 17.688087 0.000000 + 30 19.214861 0.000000 + 31 19.298007 0.000000 + 32 20.365982 0.000000 + + 5/10 kpoint (Cartesian) = 0.199800 0.149850 0.000000 (440 pws) + 1 -92.084160 0.384000 + 2 -92.082685 0.384000 + 3 -92.081660 0.384000 + 4 -92.081656 0.384000 + 5 -53.585192 0.384000 + 6 -53.583804 0.384000 + 7 -53.582797 0.384000 + 8 -53.582449 0.384000 + 9 -53.579553 0.384000 + 10 -53.577020 0.384000 + 11 -53.574038 0.384000 + 12 -53.573812 0.384000 + 13 -53.573566 0.384000 + 14 -53.571556 0.384000 + 15 -53.570415 0.384000 + 16 -53.568325 0.384000 + 17 1.834343 0.384000 + 18 3.644604 0.384000 + 19 7.180064 0.384000 + 20 8.907652 0.384000 + 21 10.026822 0.384000 + 22 11.583444 0.000000 + 23 11.726933 0.000000 + 24 13.185112 0.000000 + 25 14.525018 0.000000 + 26 15.139142 0.000000 + 27 16.077656 0.000000 + 28 16.518819 0.000000 + 29 16.843658 0.000000 + 30 17.798687 0.000000 + 31 18.211473 0.000000 + 32 21.971419 0.000000 + + 6/10 kpoint (Cartesian) = 0.149850 0.149850 0.000000 (435 pws) + 1 -92.082598 0.192000 + 2 -92.082447 0.192000 + 3 -92.082446 0.192000 + 4 -92.081628 0.192000 + 5 -53.584255 0.192000 + 6 -53.584255 0.192000 + 7 -53.584252 0.192000 + 8 -53.581241 0.192000 + 9 -53.580638 0.192000 + 10 -53.576727 0.192000 + 11 -53.576727 0.192000 + 12 -53.573236 0.192000 + 13 -53.571467 0.192000 + 14 -53.570735 0.192000 + 15 -53.570735 0.192000 + 16 -53.568445 0.192000 + 17 2.924036 0.192000 + 18 4.719916 0.192000 + 19 4.719916 0.192000 + 20 6.491735 0.192000 + 21 11.046247 0.192000 + 22 12.633734 0.000000 + 23 12.749215 0.000000 + 24 12.749216 0.000000 + 25 14.335981 0.000000 + 26 14.335981 0.000000 + 27 14.454942 0.000000 + 28 16.022475 0.000000 + 29 18.726101 0.000000 + 30 18.726101 0.000000 + 31 19.601730 0.000000 + 32 21.511519 0.000000 + + 7/10 kpoint (Cartesian) = 0.199800 0.199800 0.199800 (439 pws) + 1 -92.085074 0.128000 + 2 -92.081509 0.128000 + 3 -92.081507 0.128000 + 4 -92.081507 0.128000 + 5 -53.586871 0.128000 + 6 -53.586871 0.128000 + 7 -53.586871 0.128000 + 8 -53.577150 0.128000 + 9 -53.577150 0.128000 + 10 -53.577150 0.128000 + 11 -53.574644 0.128000 + 12 -53.573708 0.128000 + 13 -53.573708 0.128000 + 14 -53.573708 0.128000 + 15 -53.567308 0.128000 + 16 -53.567308 0.128000 + 17 1.102938 0.128000 + 18 6.478308 0.128000 + 19 6.478308 0.128000 + 20 6.478309 0.128000 + 21 11.669109 0.000000 + 22 11.669109 0.000000 + 23 11.669109 0.000000 + 24 13.675817 0.000000 + 25 13.675817 0.000000 + 26 13.675817 0.000000 + 27 16.780524 0.000000 + 28 18.004439 0.000000 + 29 18.004439 0.000000 + 30 18.004439 0.000000 + 31 19.648497 0.000000 + 32 19.648497 0.000000 + + 8/10 kpoint (Cartesian) = 0.199800 0.199800 0.149850 (439 pws) + 1 -92.083606 0.384000 + 2 -92.083005 0.384000 + 3 -92.081080 0.384000 + 4 -92.081079 0.384000 + 5 -53.586606 0.384000 + 6 -53.586606 0.384000 + 7 -53.584570 0.384000 + 8 -53.580011 0.384000 + 9 -53.578194 0.384000 + 10 -53.578194 0.384000 + 11 -53.572973 0.384000 + 12 -53.572973 0.384000 + 13 -53.572686 0.384000 + 14 -53.571728 0.384000 + 15 -53.569283 0.384000 + 16 -53.568815 0.384000 + 17 2.198561 0.384000 + 18 4.003998 0.384000 + 19 7.523128 0.384000 + 20 7.523129 0.384000 + 21 9.299386 0.384000 + 22 9.299387 0.384000 + 23 12.719780 0.000000 + 24 14.430644 0.000000 + 25 14.652316 0.000000 + 26 14.652317 0.000000 + 27 16.437248 0.000000 + 28 16.437248 0.000000 + 29 18.023764 0.000000 + 30 18.954816 0.000000 + 31 20.539794 0.000000 + 32 20.675705 0.000000 + + 9/10 kpoint (Cartesian) = 0.149850 0.149850 0.199800 (435 pws) + 1 -92.083023 0.384000 + 2 -92.082100 0.384000 + 3 -92.082099 0.384000 + 4 -92.081892 0.384000 + 5 -53.587894 0.384000 + 6 -53.587100 0.384000 + 7 -53.587100 0.384000 + 8 -53.584494 0.384000 + 9 -53.576030 0.384000 + 10 -53.573937 0.384000 + 11 -53.573937 0.384000 + 12 -53.571177 0.384000 + 13 -53.571006 0.384000 + 14 -53.570707 0.384000 + 15 -53.570707 0.384000 + 16 -53.568732 0.384000 + 17 3.285399 0.384000 + 18 5.076445 0.384000 + 19 5.076445 0.384000 + 20 6.837864 0.384000 + 21 8.608046 0.384000 + 22 10.334734 0.384000 + 23 10.334734 0.384000 + 24 12.058844 0.000000 + 25 15.705165 0.000000 + 26 17.335249 0.000000 + 27 17.335249 0.000000 + 28 18.981169 0.000000 + 29 19.059806 0.000000 + 30 19.059807 0.000000 + 31 19.920487 0.000000 + 32 21.825358 0.000000 + + 10/10 kpoint (Cartesian) = 0.149850 0.149850 0.149850 (440 pws) + 1 -92.082342 0.128000 + 2 -92.082340 0.128000 + 3 -92.082340 0.128000 + 4 -92.082016 0.128000 + 5 -53.590067 0.128000 + 6 -53.590067 0.128000 + 7 -53.590067 0.128000 + 8 -53.588664 0.128000 + 9 -53.571300 0.128000 + 10 -53.571300 0.128000 + 11 -53.571300 0.128000 + 12 -53.570419 0.128000 + 13 -53.570419 0.128000 + 14 -53.570419 0.128000 + 15 -53.569485 0.128000 + 16 -53.569485 0.128000 + 17 4.363766 0.128000 + 18 6.135898 0.128000 + 19 6.135898 0.128000 + 20 6.135898 0.128000 + 21 7.925483 0.128000 + 22 7.925483 0.128000 + 23 7.925483 0.128000 + 24 9.663033 0.128000 + 25 19.960954 0.000000 + 26 19.960954 0.000000 + 27 19.960955 0.000000 + 28 20.878399 0.000000 + 29 20.878399 0.000000 + 30 20.878399 0.000000 + 31 22.477847 0.000000 + 32 22.477847 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +11.546548 -0.000000 -0.000000 + -0.000000 +11.546548 +0.000000 + -0.000000 +0.000000 +11.546548 + TOTAL-PRESSURE: +11.546548 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.002004241345 +2.002004241345 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.002004241345 +0.000000000000 +2.002004241345 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.002004241345 +2.002004241345 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.210235732754 + Volume (A^3)) = +64.935979705653 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019406883866 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019406883866 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019406883866 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248792926144 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248792926144 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248792926144 + DONE : SETUP UNITCELL Time : 48.296977860000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019406883866 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019406883866 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019406883866 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.520188419744 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 48.333564440000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199034340915 0.000000000000 0.000000000000 0.096000000000 + 3 0.149275755686 0.000000000000 0.000000000000 0.096000000000 + 4 0.199034340915 0.199034340915 0.000000000000 0.192000000000 + 5 0.199034340915 0.149275755686 0.000000000000 0.384000000000 + 6 0.149275755686 0.149275755686 0.000000000000 0.192000000000 + 7 0.199034340915 0.199034340915 0.199034340915 0.128000000000 + 8 0.199034340915 0.199034340915 0.149275755686 0.384000000000 + 9 0.149275755686 0.149275755686 0.199034340915 0.384000000000 + 10 0.149275755686 0.149275755686 0.149275755686 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 48.333800916000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 48.338581819000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 48.360737387000 (SEC) + + + ------------------------------------------- + RELAX CELL : 26 + RELAX IONS : 1 (in total: 26) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 26 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.001804 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000004 + + Density error is 0.006336944703 + Error Threshold = 0.000004100196 + + Energy Rydberg eV + E_KohnSham -553.645260448854 -7532.730212798455 + E_Harris -553.647791371179 -7532.764647763267 + E_Fermi +0.829780784718 +11.289746763079 + + PW ALGORITHM --------------- ION= 26 ELEC= 2-------------------------------- + + Density error is 0.002635640257 + Error Threshold = 0.000014402147 + + Energy Rydberg eV + E_KohnSham -553.643367363341 -7532.704456048671 + E_Harris -553.645371760798 -7532.731727275139 + E_Fermi +0.830454440563 +11.298912321056 + + PW ALGORITHM --------------- ION= 26 ELEC= 3-------------------------------- + + Density error is 0.000121891789 + Error Threshold = 0.000005990091 + + Energy Rydberg eV + E_KohnSham -553.644054207383 -7532.713801041286 + E_Harris -553.644151955689 -7532.715130975208 + E_Fermi +0.831648250756 +11.315154942019 + + PW ALGORITHM --------------- ION= 26 ELEC= 4-------------------------------- + + Density error is 0.000027910818 + Error Threshold = 0.000000277027 + + Energy Rydberg eV + E_KohnSham -553.644078324720 -7532.714129174485 + E_Harris -553.644098089708 -7532.714398090946 + E_Fermi +0.831275195506 +11.310079264943 + + PW ALGORITHM --------------- ION= 26 ELEC= 5-------------------------------- + + Density error is 0.000000044985 + Error Threshold = 0.000000063434 + + Energy Rydberg eV + E_KohnSham -553.644081749207 -7532.714175767017 + E_Harris -553.644081779163 -7532.714176174592 + E_band -143.139401357890 -1947.511466776237 + E_one_elec -336.037804086180 -4572.028878979727 + E_Hartree +137.201515454195 +1866.722384412115 + E_xc -62.654450351561 -852.457529839333 + E_Ewald -292.153301084282 -3974.949584255816 + E_demet -0.000041681379 -0.000567104258 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831352423510 +11.311130005850 + + charge density convergence is achieved + final etot is -7532.714175767017 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.258866 0.016000 + 2 -92.254001 0.016000 + 3 -92.253990 0.016000 + 4 -92.253990 0.016000 + 5 -53.759284 0.016000 + 6 -53.759284 0.016000 + 7 -53.759284 0.016000 + 8 -53.745802 0.016000 + 9 -53.745802 0.016000 + 10 -53.745802 0.016000 + 11 -53.745792 0.016000 + 12 -53.745792 0.016000 + 13 -53.745792 0.016000 + 14 -53.736477 0.016000 + 15 -53.736477 0.016000 + 16 -53.736477 0.016000 + 17 -0.078322 0.016000 + 18 8.203938 0.016000 + 19 8.203938 0.016000 + 20 8.203938 0.016000 + 21 9.583471 0.016000 + 22 9.583473 0.016000 + 23 9.583473 0.016000 + 24 16.505019 0.000000 + 25 16.505019 0.000000 + 26 16.505019 0.000000 + 27 16.840055 0.000000 + 28 16.840055 0.000000 + 29 16.840055 0.000000 + 30 16.840059 0.000000 + 31 16.840059 0.000000 + 32 16.840059 0.000000 + + 2/10 kpoint (Cartesian) = 0.199034 0.000000 0.000000 (439 pws) + 1 -92.258159 0.096000 + 2 -92.254184 0.096000 + 3 -92.253270 0.096000 + 4 -92.253263 0.096000 + 5 -53.757994 0.096000 + 6 -53.757994 0.096000 + 7 -53.757141 0.096000 + 8 -53.747083 0.096000 + 9 -53.747083 0.096000 + 10 -53.745832 0.096000 + 11 -53.745821 0.096000 + 12 -53.744906 0.096000 + 13 -53.744906 0.096000 + 14 -53.738690 0.096000 + 15 -53.737366 0.096000 + 16 -53.737366 0.096000 + 17 0.288188 0.096000 + 18 5.655360 0.096000 + 19 8.540075 0.096000 + 20 8.540075 0.096000 + 21 9.933102 0.096000 + 22 9.933103 0.096000 + 23 12.769152 0.000000 + 24 13.608523 0.000000 + 25 13.608523 0.000000 + 26 15.116843 0.000000 + 27 15.116846 0.000000 + 28 16.867248 0.000000 + 29 17.153784 0.000000 + 30 17.153784 0.000000 + 31 20.419763 0.000000 + 32 20.419763 0.000000 + + 3/10 kpoint (Cartesian) = 0.149276 0.000000 0.000000 (438 pws) + 1 -92.256740 0.096000 + 2 -92.253997 0.096000 + 3 -92.253496 0.096000 + 4 -92.253489 0.096000 + 5 -53.754620 0.096000 + 6 -53.754620 0.096000 + 7 -53.751497 0.096000 + 8 -53.750452 0.096000 + 9 -53.750452 0.096000 + 10 -53.745879 0.096000 + 11 -53.745868 0.096000 + 12 -53.744449 0.096000 + 13 -53.742574 0.096000 + 14 -53.742574 0.096000 + 15 -53.739694 0.096000 + 16 -53.739694 0.096000 + 17 1.381636 0.096000 + 18 3.183631 0.096000 + 19 9.549999 0.096000 + 20 9.549999 0.096000 + 21 10.915437 0.096000 + 22 10.915437 0.096000 + 23 11.237980 0.095993 + 24 11.237980 0.095993 + 25 12.945689 0.000000 + 26 12.945693 0.000000 + 27 17.146109 0.000000 + 28 17.949538 0.000000 + 29 18.095915 0.000000 + 30 18.095915 0.000000 + 31 19.666184 0.000000 + 32 19.666184 0.000000 + + 4/10 kpoint (Cartesian) = 0.199034 0.199034 0.000000 (440 pws) + 1 -92.258701 0.192000 + 2 -92.254048 0.192000 + 3 -92.254041 0.192000 + 4 -92.252614 0.192000 + 5 -53.756743 0.192000 + 6 -53.756535 0.192000 + 7 -53.756530 0.192000 + 8 -53.749227 0.192000 + 9 -53.746159 0.192000 + 10 -53.746149 0.192000 + 11 -53.744672 0.192000 + 12 -53.744667 0.192000 + 13 -53.744582 0.192000 + 14 -53.741697 0.192000 + 15 -53.738293 0.192000 + 16 -53.737043 0.192000 + 17 0.653655 0.192000 + 18 6.006228 0.192000 + 19 6.006229 0.192000 + 20 8.876454 0.192000 + 21 10.227405 0.192000 + 22 11.284510 0.176014 + 23 13.084327 0.000000 + 24 13.084328 0.000000 + 25 13.947954 0.000000 + 26 13.947955 0.000000 + 27 15.466939 0.000000 + 28 15.466940 0.000000 + 29 17.472430 0.000000 + 30 19.012135 0.000000 + 31 19.081183 0.000000 + 32 20.132452 0.000000 + + 5/10 kpoint (Cartesian) = 0.199034 0.149276 0.000000 (440 pws) + 1 -92.256276 0.384000 + 2 -92.254846 0.384000 + 3 -92.253905 0.384000 + 4 -92.253882 0.384000 + 5 -53.754787 0.384000 + 6 -53.753468 0.384000 + 7 -53.752504 0.384000 + 8 -53.752178 0.384000 + 9 -53.749424 0.384000 + 10 -53.747003 0.384000 + 11 -53.744175 0.384000 + 12 -53.743960 0.384000 + 13 -53.743723 0.384000 + 14 -53.741810 0.384000 + 15 -53.740720 0.384000 + 16 -53.738731 0.384000 + 17 1.744130 0.384000 + 18 3.541361 0.384000 + 19 7.053327 0.384000 + 20 8.771801 0.384000 + 21 9.887105 0.384000 + 22 11.408608 0.000000 + 23 11.576192 0.000000 + 24 13.015658 0.000000 + 25 14.316792 0.000000 + 26 14.965557 0.000000 + 27 15.872712 0.000000 + 28 16.319879 0.000000 + 29 16.657904 0.000000 + 30 17.579586 0.000000 + 31 17.991610 0.000000 + 32 21.748807 0.000000 + + 6/10 kpoint (Cartesian) = 0.149276 0.149276 0.000000 (435 pws) + 1 -92.254684 0.192000 + 2 -92.254642 0.192000 + 3 -92.254636 0.192000 + 4 -92.253818 0.192000 + 5 -53.753898 0.192000 + 6 -53.753892 0.192000 + 7 -53.753887 0.192000 + 8 -53.751021 0.192000 + 9 -53.750454 0.192000 + 10 -53.746737 0.192000 + 11 -53.746727 0.192000 + 12 -53.743407 0.192000 + 13 -53.741728 0.192000 + 14 -53.741035 0.192000 + 15 -53.741024 0.192000 + 16 -53.738848 0.192000 + 17 2.825910 0.192000 + 18 4.609193 0.192000 + 19 4.609194 0.192000 + 20 6.369295 0.192000 + 21 10.899877 0.192000 + 22 12.451524 0.000000 + 23 12.591590 0.000000 + 24 12.591591 0.000000 + 25 14.143180 0.000000 + 26 14.143181 0.000000 + 27 14.285701 0.000000 + 28 15.816359 0.000000 + 29 18.505414 0.000000 + 30 18.505415 0.000000 + 31 19.374357 0.000000 + 32 21.274862 0.000000 + + 7/10 kpoint (Cartesian) = 0.199034 0.199034 0.199034 (439 pws) + 1 -92.257178 0.128000 + 2 -92.253715 0.128000 + 3 -92.253705 0.128000 + 4 -92.253704 0.128000 + 5 -53.756386 0.128000 + 6 -53.756386 0.128000 + 7 -53.756379 0.128000 + 8 -53.747146 0.128000 + 9 -53.747131 0.128000 + 10 -53.747131 0.128000 + 11 -53.744740 0.128000 + 12 -53.743864 0.128000 + 13 -53.743864 0.128000 + 14 -53.743856 0.128000 + 15 -53.737762 0.128000 + 16 -53.737762 0.128000 + 17 1.018134 0.128000 + 18 6.356031 0.128000 + 19 6.356032 0.128000 + 20 6.356032 0.128000 + 21 11.513150 0.000000 + 22 11.513152 0.000000 + 23 11.513152 0.000000 + 24 13.495454 0.000000 + 25 13.495455 0.000000 + 26 13.495455 0.000000 + 27 16.586589 0.000000 + 28 17.787065 0.000000 + 29 17.787065 0.000000 + 30 17.787067 0.000000 + 31 19.428349 0.000000 + 32 19.428350 0.000000 + + 8/10 kpoint (Cartesian) = 0.199034 0.199034 0.149276 (439 pws) + 1 -92.255709 0.384000 + 2 -92.255207 0.384000 + 3 -92.253248 0.384000 + 4 -92.253240 0.384000 + 5 -53.756135 0.384000 + 6 -53.756130 0.384000 + 7 -53.754191 0.384000 + 8 -53.749849 0.384000 + 9 -53.748135 0.384000 + 10 -53.748124 0.384000 + 11 -53.743164 0.384000 + 12 -53.743159 0.384000 + 13 -53.742885 0.384000 + 14 -53.741974 0.384000 + 15 -53.739645 0.384000 + 16 -53.739198 0.384000 + 17 2.105680 0.384000 + 18 3.898232 0.384000 + 19 7.395331 0.384000 + 20 7.395331 0.384000 + 21 9.154970 0.384000 + 22 9.154971 0.384000 + 23 12.554196 0.000000 + 24 14.252795 0.000000 + 25 14.471272 0.000000 + 26 14.471273 0.000000 + 27 16.226389 0.000000 + 28 16.226392 0.000000 + 29 17.819635 0.000000 + 30 18.732204 0.000000 + 31 20.308311 0.000000 + 32 20.444739 0.000000 + + 9/10 kpoint (Cartesian) = 0.149276 0.149276 0.199034 (435 pws) + 1 -92.255161 0.384000 + 2 -92.254268 0.384000 + 3 -92.254260 0.384000 + 4 -92.254086 0.384000 + 5 -53.757357 0.384000 + 6 -53.756603 0.384000 + 7 -53.756596 0.384000 + 8 -53.754117 0.384000 + 9 -53.746069 0.384000 + 10 -53.744079 0.384000 + 11 -53.744073 0.384000 + 12 -53.741451 0.384000 + 13 -53.741285 0.384000 + 14 -53.741007 0.384000 + 15 -53.740997 0.384000 + 16 -53.739121 0.384000 + 17 3.184687 0.384000 + 18 4.963346 0.384000 + 19 4.963347 0.384000 + 20 6.714272 0.384000 + 21 8.467576 0.384000 + 22 10.184196 0.384000 + 23 10.184197 0.384000 + 24 11.896642 0.000000 + 25 15.511766 0.000000 + 26 17.132840 0.000000 + 27 17.132841 0.000000 + 28 18.763377 0.000000 + 29 18.835434 0.000000 + 30 18.835434 0.000000 + 31 19.691375 0.000000 + 32 21.585877 0.000000 + + 10/10 kpoint (Cartesian) = 0.149276 0.149276 0.149276 (440 pws) + 1 -92.254533 0.128000 + 2 -92.254522 0.128000 + 3 -92.254522 0.128000 + 4 -92.254118 0.128000 + 5 -53.759424 0.128000 + 6 -53.759424 0.128000 + 7 -53.759418 0.128000 + 8 -53.758086 0.128000 + 9 -53.741577 0.128000 + 10 -53.741562 0.128000 + 11 -53.741562 0.128000 + 12 -53.740731 0.128000 + 13 -53.740731 0.128000 + 14 -53.740723 0.128000 + 15 -53.739839 0.128000 + 16 -53.739839 0.128000 + 17 4.255528 0.128000 + 18 6.016762 0.128000 + 19 6.016762 0.128000 + 20 6.016762 0.128000 + 21 7.789146 0.128000 + 22 7.789148 0.128000 + 23 7.789148 0.128000 + 24 9.516250 0.128000 + 25 19.739992 0.000000 + 26 19.739993 0.000000 + 27 19.739993 0.000000 + 28 20.643906 0.000000 + 29 20.643906 0.000000 + 30 20.643909 0.000000 + 31 22.233073 0.000000 + 32 22.233073 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +4.812118 -0.000000 +0.000000 + -0.000000 +4.812118 -0.000000 + +0.000000 -0.000000 +4.812118 + TOTAL-PRESSURE: +4.812118 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009703441933 +2.009703441933 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009703441933 +0.000000000000 +2.009703441933 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009703441933 +2.009703441933 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.317653659626 + Volume (A^3)) = +64.951897381122 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019735281095 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019735281095 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019735281095 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248772600699 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248772600699 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248772600699 + DONE : SETUP UNITCELL Time : 50.432189637000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019735281095 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019735281095 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019735281095 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.521619870077 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 50.468369793000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199018080559 0.000000000000 0.000000000000 0.096000000000 + 3 0.149263560419 0.000000000000 0.000000000000 0.096000000000 + 4 0.199018080559 0.199018080559 0.000000000000 0.192000000000 + 5 0.199018080559 0.149263560419 0.000000000000 0.384000000000 + 6 0.149263560419 0.149263560419 0.000000000000 0.192000000000 + 7 0.199018080559 0.199018080559 0.199018080559 0.128000000000 + 8 0.199018080559 0.199018080559 0.149263560419 0.384000000000 + 9 0.149263560419 0.149263560419 0.199018080559 0.384000000000 + 10 0.149263560419 0.149263560419 0.149263560419 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 50.468714289000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 50.473521187000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 50.495645426000 (SEC) + + + ------------------------------------------- + RELAX CELL : 27 + RELAX IONS : 1 (in total: 27) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 27 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000001344968 + Error Threshold = 0.000000000737 + + Energy Rydberg eV + E_KohnSham -553.644082957321 -7532.714192204255 + E_Harris -553.644083497154 -7532.714199549068 + E_Fermi +0.831059827749 +11.307149036290 + + PW ALGORITHM --------------- ION= 27 ELEC= 2-------------------------------- + + Density error is 0.000000557329 + Error Threshold = 0.000000003057 + + Energy Rydberg eV + E_KohnSham -553.644082556075 -7532.714186745027 + E_Harris -553.644082981716 -7532.714192536161 + E_Fermi +0.831069492556 +11.307280532723 + + PW ALGORITHM --------------- ION= 27 ELEC= 3-------------------------------- + + Density error is 0.000000025698 + Error Threshold = 0.000000001267 + + Energy Rydberg eV + E_KohnSham -553.644082702606 -7532.714188738683 + E_Harris -553.644082723283 -7532.714189020001 + E_band -143.151311213796 -1947.673508678928 + E_one_elec -336.067876695922 -4572.438037825958 + E_Hartree +137.205662348843 +1866.778805808324 + E_xc -62.652393408877 -852.429543698376 + E_Ewald -292.129433260294 -3974.624845850711 + E_demet -0.000041686355 -0.000567171963 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831086491972 +11.307511821645 + + charge density convergence is achieved + final etot is -7532.714188738683 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.263299 0.016000 + 2 -92.258438 0.016000 + 3 -92.258428 0.016000 + 4 -92.258428 0.016000 + 5 -53.763224 0.016000 + 6 -53.763224 0.016000 + 7 -53.763224 0.016000 + 8 -53.749754 0.016000 + 9 -53.749754 0.016000 + 10 -53.749754 0.016000 + 11 -53.749749 0.016000 + 12 -53.749749 0.016000 + 13 -53.749749 0.016000 + 14 -53.740441 0.016000 + 15 -53.740441 0.016000 + 16 -53.740441 0.016000 + 17 -0.079940 0.016000 + 18 8.201212 0.016000 + 19 8.201212 0.016000 + 20 8.201212 0.016000 + 21 9.580181 0.016000 + 22 9.580181 0.016000 + 23 9.580181 0.016000 + 24 16.501648 0.000000 + 25 16.501648 0.000000 + 26 16.501648 0.000000 + 27 16.835551 0.000000 + 28 16.835551 0.000000 + 29 16.835551 0.000000 + 30 16.835552 0.000000 + 31 16.835552 0.000000 + 32 16.835552 0.000000 + + 2/10 kpoint (Cartesian) = 0.199018 0.000000 0.000000 (439 pws) + 1 -92.262592 0.096000 + 2 -92.258620 0.096000 + 3 -92.257707 0.096000 + 4 -92.257700 0.096000 + 5 -53.761936 0.096000 + 6 -53.761936 0.096000 + 7 -53.761083 0.096000 + 8 -53.751036 0.096000 + 9 -53.751036 0.096000 + 10 -53.749784 0.096000 + 11 -53.749778 0.096000 + 12 -53.748861 0.096000 + 13 -53.748861 0.096000 + 14 -53.742652 0.096000 + 15 -53.741329 0.096000 + 16 -53.741329 0.096000 + 17 0.286511 0.096000 + 18 5.652865 0.096000 + 19 8.537304 0.096000 + 20 8.537304 0.096000 + 21 9.929788 0.096000 + 22 9.929788 0.096000 + 23 12.765555 0.000000 + 24 13.605060 0.000000 + 25 13.605060 0.000000 + 26 15.112383 0.000000 + 27 15.112383 0.000000 + 28 16.863816 0.000000 + 29 17.149243 0.000000 + 30 17.149243 0.000000 + 31 20.415233 0.000000 + 32 20.415233 0.000000 + + 3/10 kpoint (Cartesian) = 0.149264 0.000000 0.000000 (438 pws) + 1 -92.261174 0.096000 + 2 -92.258430 0.096000 + 3 -92.257932 0.096000 + 4 -92.257925 0.096000 + 5 -53.758565 0.096000 + 6 -53.758565 0.096000 + 7 -53.755445 0.096000 + 8 -53.754402 0.096000 + 9 -53.754402 0.096000 + 10 -53.749831 0.096000 + 11 -53.749825 0.096000 + 12 -53.748405 0.096000 + 13 -53.746532 0.096000 + 14 -53.746532 0.096000 + 15 -53.743655 0.096000 + 16 -53.743655 0.096000 + 17 1.379783 0.096000 + 18 3.181497 0.096000 + 19 9.547091 0.096000 + 20 9.547091 0.096000 + 21 10.912207 0.096000 + 22 10.912208 0.096000 + 23 11.234842 0.095992 + 24 11.234842 0.095992 + 25 12.941260 0.000000 + 26 12.941261 0.000000 + 27 17.141923 0.000000 + 28 17.945924 0.000000 + 29 18.091265 0.000000 + 30 18.091265 0.000000 + 31 19.661356 0.000000 + 32 19.661356 0.000000 + + 4/10 kpoint (Cartesian) = 0.199018 0.199018 0.000000 (440 pws) + 1 -92.263136 0.192000 + 2 -92.258484 0.192000 + 3 -92.258477 0.192000 + 4 -92.257049 0.192000 + 5 -53.760686 0.192000 + 6 -53.760477 0.192000 + 7 -53.760474 0.192000 + 8 -53.753178 0.192000 + 9 -53.750111 0.192000 + 10 -53.750105 0.192000 + 11 -53.748626 0.192000 + 12 -53.748624 0.192000 + 13 -53.748538 0.192000 + 14 -53.745656 0.192000 + 15 -53.742255 0.192000 + 16 -53.741006 0.192000 + 17 0.651918 0.192000 + 18 6.003684 0.192000 + 19 6.003684 0.192000 + 20 8.873638 0.192000 + 21 10.224242 0.192000 + 22 11.280891 0.176015 + 23 13.080764 0.000000 + 24 13.080764 0.000000 + 25 13.944440 0.000000 + 26 13.944440 0.000000 + 27 15.462372 0.000000 + 28 15.462372 0.000000 + 29 17.467846 0.000000 + 30 19.007849 0.000000 + 31 19.076600 0.000000 + 32 20.127489 0.000000 + + 5/10 kpoint (Cartesian) = 0.199018 0.149264 0.000000 (440 pws) + 1 -92.260710 0.384000 + 2 -92.259281 0.384000 + 3 -92.258342 0.384000 + 4 -92.258318 0.384000 + 5 -53.758732 0.384000 + 6 -53.757415 0.384000 + 7 -53.756450 0.384000 + 8 -53.756125 0.384000 + 9 -53.753374 0.384000 + 10 -53.750956 0.384000 + 11 -53.748131 0.384000 + 12 -53.747917 0.384000 + 13 -53.747680 0.384000 + 14 -53.745769 0.384000 + 15 -53.744680 0.384000 + 16 -53.742693 0.384000 + 17 1.742220 0.384000 + 18 3.539174 0.384000 + 19 7.050641 0.384000 + 20 8.768920 0.384000 + 21 9.884151 0.384000 + 22 11.404890 0.000000 + 23 11.573005 0.000000 + 24 13.012049 0.000000 + 25 14.312378 0.000000 + 26 14.961888 0.000000 + 27 15.868365 0.000000 + 28 16.315643 0.000000 + 29 16.653977 0.000000 + 30 17.574941 0.000000 + 31 17.986935 0.000000 + 32 21.744104 0.000000 + + 6/10 kpoint (Cartesian) = 0.149264 0.149264 0.000000 (435 pws) + 1 -92.259117 0.192000 + 2 -92.259078 0.192000 + 3 -92.259071 0.192000 + 4 -92.258253 0.192000 + 5 -53.757841 0.192000 + 6 -53.757837 0.192000 + 7 -53.757835 0.192000 + 8 -53.754970 0.192000 + 9 -53.754404 0.192000 + 10 -53.750688 0.192000 + 11 -53.750683 0.192000 + 12 -53.747365 0.192000 + 13 -53.745687 0.192000 + 14 -53.744992 0.192000 + 15 -53.744986 0.192000 + 16 -53.742810 0.192000 + 17 2.823832 0.192000 + 18 4.606847 0.192000 + 19 4.606847 0.192000 + 20 6.366699 0.192000 + 21 10.896783 0.192000 + 22 12.447650 0.000000 + 23 12.588259 0.000000 + 24 12.588259 0.000000 + 25 14.139079 0.000000 + 26 14.139079 0.000000 + 27 14.282124 0.000000 + 28 15.811976 0.000000 + 29 18.500732 0.000000 + 30 18.500732 0.000000 + 31 19.369525 0.000000 + 32 21.269856 0.000000 + + 7/10 kpoint (Cartesian) = 0.199018 0.199018 0.199018 (439 pws) + 1 -92.261612 0.128000 + 2 -92.258151 0.128000 + 3 -92.258140 0.128000 + 4 -92.258140 0.128000 + 5 -53.760328 0.128000 + 6 -53.760328 0.128000 + 7 -53.760324 0.128000 + 8 -53.751095 0.128000 + 9 -53.751087 0.128000 + 10 -53.751087 0.128000 + 11 -53.748696 0.128000 + 12 -53.747819 0.128000 + 13 -53.747819 0.128000 + 14 -53.747815 0.128000 + 15 -53.741724 0.128000 + 16 -53.741724 0.128000 + 17 1.016339 0.128000 + 18 6.353440 0.128000 + 19 6.353440 0.128000 + 20 6.353440 0.128000 + 21 11.509846 0.000000 + 22 11.509847 0.000000 + 23 11.509847 0.000000 + 24 13.491626 0.000000 + 25 13.491626 0.000000 + 26 13.491626 0.000000 + 27 16.582481 0.000000 + 28 17.782445 0.000000 + 29 17.782445 0.000000 + 30 17.782446 0.000000 + 31 19.423696 0.000000 + 32 19.423697 0.000000 + + 8/10 kpoint (Cartesian) = 0.199018 0.199018 0.149264 (439 pws) + 1 -92.260143 0.384000 + 2 -92.259642 0.384000 + 3 -92.257682 0.384000 + 4 -92.257675 0.384000 + 5 -53.760077 0.384000 + 6 -53.760074 0.384000 + 7 -53.758136 0.384000 + 8 -53.753799 0.384000 + 9 -53.752084 0.384000 + 10 -53.752078 0.384000 + 11 -53.747120 0.384000 + 12 -53.747117 0.384000 + 13 -53.746843 0.384000 + 14 -53.745933 0.384000 + 15 -53.743605 0.384000 + 16 -53.743160 0.384000 + 17 2.103713 0.384000 + 18 3.895991 0.384000 + 19 7.392621 0.384000 + 20 7.392622 0.384000 + 21 9.151911 0.384000 + 22 9.151912 0.384000 + 23 12.550688 0.000000 + 24 14.249026 0.000000 + 25 14.467428 0.000000 + 26 14.467428 0.000000 + 27 16.221919 0.000000 + 28 16.221920 0.000000 + 29 17.815299 0.000000 + 30 18.727474 0.000000 + 31 20.303394 0.000000 + 32 20.439857 0.000000 + + 9/10 kpoint (Cartesian) = 0.149264 0.149264 0.199018 (435 pws) + 1 -92.259595 0.384000 + 2 -92.258703 0.384000 + 3 -92.258695 0.384000 + 4 -92.258522 0.384000 + 5 -53.761298 0.384000 + 6 -53.760544 0.384000 + 7 -53.760540 0.384000 + 8 -53.758063 0.384000 + 9 -53.750023 0.384000 + 10 -53.748034 0.384000 + 11 -53.748031 0.384000 + 12 -53.745410 0.384000 + 13 -53.745245 0.384000 + 14 -53.744965 0.384000 + 15 -53.744959 0.384000 + 16 -53.743083 0.384000 + 17 3.182554 0.384000 + 18 4.960949 0.384000 + 19 4.960949 0.384000 + 20 6.711651 0.384000 + 21 8.464601 0.384000 + 22 10.181007 0.384000 + 23 10.181007 0.384000 + 24 11.893205 0.000000 + 25 15.507660 0.000000 + 26 17.128541 0.000000 + 27 17.128542 0.000000 + 28 18.758753 0.000000 + 29 18.830674 0.000000 + 30 18.830674 0.000000 + 31 19.686506 0.000000 + 32 21.580811 0.000000 + + 10/10 kpoint (Cartesian) = 0.149264 0.149264 0.149264 (440 pws) + 1 -92.258968 0.128000 + 2 -92.258958 0.128000 + 3 -92.258958 0.128000 + 4 -92.258551 0.128000 + 5 -53.763363 0.128000 + 6 -53.763363 0.128000 + 7 -53.763359 0.128000 + 8 -53.762027 0.128000 + 9 -53.745532 0.128000 + 10 -53.745524 0.128000 + 11 -53.745524 0.128000 + 12 -53.744690 0.128000 + 13 -53.744690 0.128000 + 14 -53.744686 0.128000 + 15 -53.743800 0.128000 + 16 -53.743800 0.128000 + 17 4.253234 0.128000 + 18 6.014236 0.128000 + 19 6.014236 0.128000 + 20 6.014236 0.128000 + 21 7.786260 0.128000 + 22 7.786260 0.128000 + 23 7.786260 0.128000 + 24 9.513139 0.128000 + 25 19.735298 0.000000 + 26 19.735298 0.000000 + 27 19.735298 0.000000 + 28 20.638923 0.000000 + 29 20.638923 0.000000 + 30 20.638924 0.000000 + 31 22.227863 0.000000 + 32 22.227863 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.327520 -0.000000 -0.000000 + -0.000000 -0.327520 +0.000000 + -0.000000 +0.000000 -0.327520 + TOTAL-PRESSURE: -0.327520 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009867640547 +2.009867640547 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009867640547 +0.000000000000 +2.009867640547 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009867640547 +2.009867640547 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +433.193137779370 + Volume (A^3)) = +64.192523381915 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.004008482691 -0.000000000000 +0.000000000000 + -0.000000000000 +4.004008482691 +0.000000000000 + +0.000000000000 +0.000000000000 +4.004008482691 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.249749720642 +0.000000000000 -0.000000000000 + +0.000000000000 +0.249749720642 -0.000000000000 + -0.000000000000 -0.000000000000 +0.249749720642 + DONE : SETUP UNITCELL Time : 51.937076260000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.004008482691 -0.000000000000 +0.000000000000 + -0.000000000000 +4.004008482691 +0.000000000000 + +0.000000000000 +0.000000000000 +4.004008482691 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.453068345128 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 51.973471937000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199799776514 0.000000000000 0.000000000000 0.096000000000 + 3 0.149849832385 0.000000000000 0.000000000000 0.096000000000 + 4 0.199799776514 0.199799776514 0.000000000000 0.192000000000 + 5 0.199799776514 0.149849832385 0.000000000000 0.384000000000 + 6 0.149849832385 0.149849832385 0.000000000000 0.192000000000 + 7 0.199799776514 0.199799776514 0.199799776514 0.128000000000 + 8 0.199799776514 0.199799776514 0.149849832385 0.384000000000 + 9 0.149849832385 0.149849832385 0.199799776514 0.384000000000 + 10 0.149849832385 0.149849832385 0.149849832385 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 51.973682705000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 51.978443857000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 52.000504750000 (SEC) + + + ------------------------------------------- + RELAX CELL : 28 + RELAX IONS : 1 (in total: 28) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 28 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.001935 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000004 + + Density error is 0.006631520250 + Error Threshold = 0.000004398430 + + Energy Rydberg eV + E_KohnSham -553.645115635546 -7532.728242512319 + E_Harris -553.647764765896 -7532.764285779817 + E_Fermi +0.845534319877 +11.504084604883 + + PW ALGORITHM --------------- ION= 28 ELEC= 2-------------------------------- + + Density error is 0.002755945805 + Error Threshold = 0.000015071637 + + Energy Rydberg eV + E_KohnSham -553.643137261403 -7532.701325351197 + E_Harris -553.645231993851 -7532.729825648272 + E_Fermi +0.844840001448 +11.494637918022 + + PW ALGORITHM --------------- ION= 28 ELEC= 3-------------------------------- + + Density error is 0.000126054294 + Error Threshold = 0.000006263513 + + Energy Rydberg eV + E_KohnSham -553.643855112584 -7532.711092217574 + E_Harris -553.643955839906 -7532.712462683102 + E_Fermi +0.843611197818 +11.477919186929 + + PW ALGORITHM --------------- ION= 28 ELEC= 4-------------------------------- + + Density error is 0.000033039827 + Error Threshold = 0.000000286487 + + Energy Rydberg eV + E_KohnSham -553.643879171336 -7532.711419553687 + E_Harris -553.643902460313 -7532.711736416475 + E_Fermi +0.844001331539 +11.483227228523 + + PW ALGORITHM --------------- ION= 28 ELEC= 5-------------------------------- + + Density error is 0.000000164084 + Error Threshold = 0.000000075091 + + Energy Rydberg eV + E_KohnSham -553.643883069693 -7532.711472593560 + E_Harris -553.643882999443 -7532.711471637759 + E_Fermi +0.843915354529 +11.482057451291 + + PW ALGORITHM --------------- ION= 28 ELEC= 6-------------------------------- + + Density error is 0.000000001826 + Error Threshold = 0.000000000373 + + Energy Rydberg eV + E_KohnSham -553.643883935876 -7532.711484378584 + E_Harris -553.643883936940 -7532.711484393062 + E_band -142.627154476065 -1940.541990400692 + E_one_elec -334.280225169166 -4548.115791023667 + E_Hartree +136.593836262140 +1858.454484844126 + E_xc -62.680604813990 -852.813379556497 + E_Ewald -293.276848585388 -3990.236232244512 + E_demet -0.000041629473 -0.000566398034 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.843919053623 +11.482107780045 + + charge density convergence is achieved + final etot is -7532.711484378584 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.086059 0.016000 + 2 -92.081003 0.016000 + 3 -92.081000 0.016000 + 4 -92.081000 0.016000 + 5 -53.589455 0.016000 + 6 -53.589455 0.016000 + 7 -53.589455 0.016000 + 8 -53.575278 0.016000 + 9 -53.575278 0.016000 + 10 -53.575278 0.016000 + 11 -53.575278 0.016000 + 12 -53.575278 0.016000 + 13 -53.575278 0.016000 + 14 -53.565500 0.016000 + 15 -53.565500 0.016000 + 16 -53.565500 0.016000 + 17 -0.001831 0.016000 + 18 8.332878 0.016000 + 19 8.332878 0.016000 + 20 8.332878 0.016000 + 21 9.738186 0.016000 + 22 9.738186 0.016000 + 23 9.738186 0.016000 + 24 16.665866 0.000000 + 25 16.665866 0.000000 + 26 16.665866 0.000000 + 27 17.052045 0.000000 + 28 17.052045 0.000000 + 29 17.052045 0.000000 + 30 17.052045 0.000000 + 31 17.052045 0.000000 + 32 17.052045 0.000000 + + 2/10 kpoint (Cartesian) = 0.199800 0.000000 0.000000 (439 pws) + 1 -92.085352 0.096000 + 2 -92.081233 0.096000 + 3 -92.080333 0.096000 + 4 -92.080331 0.096000 + 5 -53.588100 0.096000 + 6 -53.588100 0.096000 + 7 -53.587205 0.096000 + 8 -53.576630 0.096000 + 9 -53.576630 0.096000 + 10 -53.575310 0.096000 + 11 -53.575310 0.096000 + 12 -53.574343 0.096000 + 13 -53.574343 0.096000 + 14 -53.567825 0.096000 + 15 -53.566432 0.096000 + 16 -53.566432 0.096000 + 17 0.367484 0.096000 + 18 5.773104 0.096000 + 19 8.671151 0.096000 + 20 8.671151 0.096000 + 21 10.088909 0.096000 + 22 10.088909 0.096000 + 23 12.938573 0.000000 + 24 13.772390 0.000000 + 25 13.772390 0.000000 + 26 15.326815 0.000000 + 27 15.326815 0.000000 + 28 17.030949 0.000000 + 29 17.367469 0.000000 + 30 17.367469 0.000000 + 31 20.634168 0.000000 + 32 20.634168 0.000000 + + 3/10 kpoint (Cartesian) = 0.149850 0.000000 0.000000 (438 pws) + 1 -92.083905 0.096000 + 2 -92.081200 0.096000 + 3 -92.080544 0.096000 + 4 -92.080541 0.096000 + 5 -53.584553 0.096000 + 6 -53.584553 0.096000 + 7 -53.581278 0.096000 + 8 -53.580172 0.096000 + 9 -53.580172 0.096000 + 10 -53.575361 0.096000 + 11 -53.575361 0.096000 + 12 -53.573875 0.096000 + 13 -53.571897 0.096000 + 14 -53.571897 0.096000 + 15 -53.568875 0.096000 + 16 -53.568875 0.096000 + 17 1.469173 0.096000 + 18 3.284336 0.096000 + 19 9.687538 0.096000 + 20 9.687538 0.096000 + 21 11.067068 0.096000 + 22 11.067068 0.096000 + 23 11.386459 0.096000 + 24 11.386459 0.096000 + 25 13.154416 0.000000 + 26 13.154416 0.000000 + 27 17.343232 0.000000 + 28 18.121790 0.000000 + 29 18.314735 0.000000 + 30 18.314735 0.000000 + 31 19.893524 0.000000 + 32 19.893524 0.000000 + + 4/10 kpoint (Cartesian) = 0.199800 0.199800 0.000000 (440 pws) + 1 -92.085805 0.192000 + 2 -92.081101 0.192000 + 3 -92.081098 0.192000 + 4 -92.079734 0.192000 + 5 -53.586785 0.192000 + 6 -53.586565 0.192000 + 7 -53.586565 0.192000 + 8 -53.578885 0.192000 + 9 -53.575655 0.192000 + 10 -53.575655 0.192000 + 11 -53.574095 0.192000 + 12 -53.574095 0.192000 + 13 -53.574003 0.192000 + 14 -53.570985 0.192000 + 15 -53.567405 0.192000 + 16 -53.566092 0.192000 + 17 0.735729 0.192000 + 18 6.126298 0.192000 + 19 6.126298 0.192000 + 20 9.009680 0.192000 + 21 10.375932 0.192000 + 22 11.455497 0.176000 + 23 13.252154 0.000000 + 24 13.252154 0.000000 + 25 14.114253 0.000000 + 26 14.114254 0.000000 + 27 15.681943 0.000000 + 28 15.681943 0.000000 + 29 17.688125 0.000000 + 30 19.214878 0.000000 + 31 19.298029 0.000000 + 32 20.366018 0.000000 + + 5/10 kpoint (Cartesian) = 0.199800 0.149850 0.000000 (440 pws) + 1 -92.083441 0.384000 + 2 -92.081966 0.384000 + 3 -92.080941 0.384000 + 4 -92.080937 0.384000 + 5 -53.584730 0.384000 + 6 -53.583343 0.384000 + 7 -53.582335 0.384000 + 8 -53.581987 0.384000 + 9 -53.579092 0.384000 + 10 -53.576559 0.384000 + 11 -53.573576 0.384000 + 12 -53.573350 0.384000 + 13 -53.573104 0.384000 + 14 -53.571094 0.384000 + 15 -53.569952 0.384000 + 16 -53.567862 0.384000 + 17 1.834361 0.384000 + 18 3.644623 0.384000 + 19 7.180082 0.384000 + 20 8.907669 0.384000 + 21 10.026839 0.384000 + 22 11.583473 0.000000 + 23 11.726950 0.000000 + 24 13.185128 0.000000 + 25 14.525062 0.000000 + 26 15.139158 0.000000 + 27 16.077690 0.000000 + 28 16.518844 0.000000 + 29 16.843674 0.000000 + 30 17.798724 0.000000 + 31 18.211508 0.000000 + 32 21.971436 0.000000 + + 6/10 kpoint (Cartesian) = 0.149850 0.149850 0.000000 (435 pws) + 1 -92.081879 0.192000 + 2 -92.081728 0.192000 + 3 -92.081726 0.192000 + 4 -92.080909 0.192000 + 5 -53.583794 0.192000 + 6 -53.583794 0.192000 + 7 -53.583791 0.192000 + 8 -53.580780 0.192000 + 9 -53.580176 0.192000 + 10 -53.576265 0.192000 + 11 -53.576265 0.192000 + 12 -53.572774 0.192000 + 13 -53.571005 0.192000 + 14 -53.570273 0.192000 + 15 -53.570273 0.192000 + 16 -53.567983 0.192000 + 17 2.924054 0.192000 + 18 4.719935 0.192000 + 19 4.719935 0.192000 + 20 6.491754 0.192000 + 21 11.046264 0.192000 + 22 12.633763 0.000000 + 23 12.749232 0.000000 + 24 12.749232 0.000000 + 25 14.336011 0.000000 + 26 14.336011 0.000000 + 27 14.454958 0.000000 + 28 16.022508 0.000000 + 29 18.726134 0.000000 + 30 18.726134 0.000000 + 31 19.601767 0.000000 + 32 21.511545 0.000000 + + 7/10 kpoint (Cartesian) = 0.199800 0.199800 0.199800 (439 pws) + 1 -92.084355 0.128000 + 2 -92.080791 0.128000 + 3 -92.080788 0.128000 + 4 -92.080788 0.128000 + 5 -53.586409 0.128000 + 6 -53.586409 0.128000 + 7 -53.586409 0.128000 + 8 -53.576688 0.128000 + 9 -53.576688 0.128000 + 10 -53.576688 0.128000 + 11 -53.574182 0.128000 + 12 -53.573246 0.128000 + 13 -53.573246 0.128000 + 14 -53.573246 0.128000 + 15 -53.566846 0.128000 + 16 -53.566846 0.128000 + 17 1.102955 0.128000 + 18 6.478327 0.128000 + 19 6.478327 0.128000 + 20 6.478327 0.128000 + 21 11.669127 0.000000 + 22 11.669127 0.000000 + 23 11.669127 0.000000 + 24 13.675842 0.000000 + 25 13.675842 0.000000 + 26 13.675842 0.000000 + 27 16.780545 0.000000 + 28 18.004476 0.000000 + 29 18.004477 0.000000 + 30 18.004477 0.000000 + 31 19.648520 0.000000 + 32 19.648520 0.000000 + + 8/10 kpoint (Cartesian) = 0.199800 0.199800 0.149850 (439 pws) + 1 -92.082888 0.384000 + 2 -92.082286 0.384000 + 3 -92.080361 0.384000 + 4 -92.080359 0.384000 + 5 -53.586145 0.384000 + 6 -53.586145 0.384000 + 7 -53.584108 0.384000 + 8 -53.579549 0.384000 + 9 -53.577732 0.384000 + 10 -53.577732 0.384000 + 11 -53.572511 0.384000 + 12 -53.572511 0.384000 + 13 -53.572224 0.384000 + 14 -53.571266 0.384000 + 15 -53.568821 0.384000 + 16 -53.568353 0.384000 + 17 2.198579 0.384000 + 18 4.004016 0.384000 + 19 7.523146 0.384000 + 20 7.523146 0.384000 + 21 9.299408 0.384000 + 22 9.299408 0.384000 + 23 12.719800 0.000000 + 24 14.430666 0.000000 + 25 14.652337 0.000000 + 26 14.652337 0.000000 + 27 16.437285 0.000000 + 28 16.437286 0.000000 + 29 18.023785 0.000000 + 30 18.954852 0.000000 + 31 20.539830 0.000000 + 32 20.675733 0.000000 + + 9/10 kpoint (Cartesian) = 0.149850 0.149850 0.199800 (435 pws) + 1 -92.082304 0.384000 + 2 -92.081381 0.384000 + 3 -92.081379 0.384000 + 4 -92.081173 0.384000 + 5 -53.587433 0.384000 + 6 -53.586639 0.384000 + 7 -53.586639 0.384000 + 8 -53.584033 0.384000 + 9 -53.575568 0.384000 + 10 -53.573475 0.384000 + 11 -53.573475 0.384000 + 12 -53.570715 0.384000 + 13 -53.570544 0.384000 + 14 -53.570245 0.384000 + 15 -53.570245 0.384000 + 16 -53.568270 0.384000 + 17 3.285417 0.384000 + 18 5.076463 0.384000 + 19 5.076464 0.384000 + 20 6.837882 0.384000 + 21 8.608068 0.384000 + 22 10.334755 0.384000 + 23 10.334755 0.384000 + 24 12.058865 0.000000 + 25 15.705190 0.000000 + 26 17.335273 0.000000 + 27 17.335273 0.000000 + 28 18.981198 0.000000 + 29 19.059841 0.000000 + 30 19.059841 0.000000 + 31 19.920524 0.000000 + 32 21.825385 0.000000 + + 10/10 kpoint (Cartesian) = 0.149850 0.149850 0.149850 (440 pws) + 1 -92.081624 0.128000 + 2 -92.081621 0.128000 + 3 -92.081621 0.128000 + 4 -92.081297 0.128000 + 5 -53.589606 0.128000 + 6 -53.589606 0.128000 + 7 -53.589605 0.128000 + 8 -53.588203 0.128000 + 9 -53.570838 0.128000 + 10 -53.570838 0.128000 + 11 -53.570838 0.128000 + 12 -53.569957 0.128000 + 13 -53.569957 0.128000 + 14 -53.569957 0.128000 + 15 -53.569023 0.128000 + 16 -53.569023 0.128000 + 17 4.363784 0.128000 + 18 6.135916 0.128000 + 19 6.135916 0.128000 + 20 6.135916 0.128000 + 21 7.925505 0.128000 + 22 7.925505 0.128000 + 23 7.925505 0.128000 + 24 9.663054 0.128000 + 25 19.960980 0.000000 + 26 19.960980 0.000000 + 27 19.960980 0.000000 + 28 20.878435 0.000000 + 29 20.878435 0.000000 + 30 20.878435 0.000000 + 31 22.477883 0.000000 + 32 22.477883 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +11.339303 +0.000000 -0.000000 + +0.000000 +11.339303 -0.000000 + -0.000000 -0.000000 +11.339303 + TOTAL-PRESSURE: +11.339303 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 -0.000000000000 +2.002004241345 +2.002004241345 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.002004241345 +0.000000000000 +2.002004241345 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.002004241345 +2.002004241345 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.172694763685 + Volume (A^3)) = +64.930416714635 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019292101260 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019292101260 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019292101260 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248800031151 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248800031151 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248800031151 + DONE : SETUP UNITCELL Time : 54.530179629000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019292101260 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019292101260 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019292101260 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.519688093964 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 54.566470049000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199040024921 0.000000000000 0.000000000000 0.096000000000 + 3 0.149280018691 0.000000000000 0.000000000000 0.096000000000 + 4 0.199040024921 0.199040024921 0.000000000000 0.192000000000 + 5 0.199040024921 0.149280018691 0.000000000000 0.384000000000 + 6 0.149280018691 0.149280018691 0.000000000000 0.192000000000 + 7 0.199040024921 0.199040024921 0.199040024921 0.128000000000 + 8 0.199040024921 0.199040024921 0.149280018691 0.384000000000 + 9 0.149280018691 0.149280018691 0.199040024921 0.384000000000 + 10 0.149280018691 0.149280018691 0.149280018691 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 54.566965706000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 54.571747163000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 54.593876052000 (SEC) + + + ------------------------------------------- + RELAX CELL : 29 + RELAX IONS : 1 (in total: 29) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 29 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.001779 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000004 + + Density error is 0.006247321548 + Error Threshold = 0.000004042897 + + Energy Rydberg eV + E_KohnSham -553.645243695033 -7532.729984851024 + E_Harris -553.647738868481 -7532.763933427420 + E_Fermi +0.829884275482 +11.291154827163 + + PW ALGORITHM --------------- ION= 29 ELEC= 2-------------------------------- + + Density error is 0.002598337899 + Error Threshold = 0.000014198458 + + Energy Rydberg eV + E_KohnSham -553.643377375300 -7532.704592268358 + E_Harris -553.645353435491 -7532.731477946550 + E_Fermi +0.830553397180 +11.300258694910 + + PW ALGORITHM --------------- ION= 29 ELEC= 3-------------------------------- + + Density error is 0.000120146891 + Error Threshold = 0.000005905313 + + Energy Rydberg eV + E_KohnSham -553.644054520856 -7532.713805306304 + E_Harris -553.644150868953 -7532.715116189408 + E_Fermi +0.831738990845 +11.316389524261 + + PW ALGORITHM --------------- ION= 29 ELEC= 4-------------------------------- + + Density error is 0.000027516302 + Error Threshold = 0.000000273061 + + Energy Rydberg eV + E_KohnSham -553.644078304557 -7532.714128900158 + E_Harris -553.644097777727 -7532.714393846225 + E_Fermi +0.831368546285 +11.311349367447 + + PW ALGORITHM --------------- ION= 29 ELEC= 5-------------------------------- + + Density error is 0.000000048733 + Error Threshold = 0.000000062537 + + Energy Rydberg eV + E_KohnSham -553.644081663632 -7532.714174602711 + E_Harris -553.644081696506 -7532.714175049983 + E_band -143.135768213494 -1947.462035310793 + E_one_elec -336.024779346448 -4571.851668304415 + E_Hartree +137.197034570734 +1866.661418864962 + E_xc -62.654650834442 -852.460257548866 + E_Ewald -292.161644373687 -3975.063100531784 + E_demet -0.000041679788 -0.000567082607 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831445049156 +11.312390242418 + + charge density convergence is achieved + final etot is -7532.714174602711 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.257681 0.016000 + 2 -92.252819 0.016000 + 3 -92.252803 0.016000 + 4 -92.252803 0.016000 + 5 -53.758084 0.016000 + 6 -53.758084 0.016000 + 7 -53.758084 0.016000 + 8 -53.744601 0.016000 + 9 -53.744601 0.016000 + 10 -53.744601 0.016000 + 11 -53.744584 0.016000 + 12 -53.744584 0.016000 + 13 -53.744584 0.016000 + 14 -53.735269 0.016000 + 15 -53.735269 0.016000 + 16 -53.735269 0.016000 + 17 -0.077758 0.016000 + 18 8.204890 0.016000 + 19 8.204890 0.016000 + 20 8.204890 0.016000 + 21 9.584616 0.016000 + 22 9.584618 0.016000 + 23 9.584618 0.016000 + 24 16.506212 0.000000 + 25 16.506212 0.000000 + 26 16.506212 0.000000 + 27 16.841620 0.000000 + 28 16.841620 0.000000 + 29 16.841620 0.000000 + 30 16.841625 0.000000 + 31 16.841625 0.000000 + 32 16.841625 0.000000 + + 2/10 kpoint (Cartesian) = 0.199040 0.000000 0.000000 (439 pws) + 1 -92.256974 0.096000 + 2 -92.252999 0.096000 + 3 -92.252087 0.096000 + 4 -92.252076 0.096000 + 5 -53.756794 0.096000 + 6 -53.756794 0.096000 + 7 -53.755941 0.096000 + 8 -53.745879 0.096000 + 9 -53.745879 0.096000 + 10 -53.744630 0.096000 + 11 -53.744613 0.096000 + 12 -53.743701 0.096000 + 13 -53.743701 0.096000 + 14 -53.737483 0.096000 + 15 -53.736159 0.096000 + 16 -53.736159 0.096000 + 17 0.288773 0.096000 + 18 5.656230 0.096000 + 19 8.541043 0.096000 + 20 8.541043 0.096000 + 21 9.934256 0.096000 + 22 9.934257 0.096000 + 23 12.770406 0.000000 + 24 13.609735 0.000000 + 25 13.609735 0.000000 + 26 15.118391 0.000000 + 27 15.118395 0.000000 + 28 16.868463 0.000000 + 29 17.155362 0.000000 + 30 17.155362 0.000000 + 31 20.421349 0.000000 + 32 20.421349 0.000000 + + 3/10 kpoint (Cartesian) = 0.149280 0.000000 0.000000 (438 pws) + 1 -92.255556 0.096000 + 2 -92.252813 0.096000 + 3 -92.252312 0.096000 + 4 -92.252301 0.096000 + 5 -53.753419 0.096000 + 6 -53.753419 0.096000 + 7 -53.750294 0.096000 + 8 -53.749249 0.096000 + 9 -53.749249 0.096000 + 10 -53.744677 0.096000 + 11 -53.744661 0.096000 + 12 -53.743244 0.096000 + 13 -53.741369 0.096000 + 14 -53.741369 0.096000 + 15 -53.738487 0.096000 + 16 -53.738487 0.096000 + 17 1.382282 0.096000 + 18 3.184374 0.096000 + 19 9.551015 0.096000 + 20 9.551015 0.096000 + 21 10.916562 0.096000 + 22 10.916563 0.096000 + 23 11.239078 0.095993 + 24 11.239078 0.095993 + 25 12.947224 0.000000 + 26 12.947230 0.000000 + 27 17.147570 0.000000 + 28 17.950815 0.000000 + 29 18.097531 0.000000 + 30 18.097531 0.000000 + 31 19.667864 0.000000 + 32 19.667864 0.000000 + + 4/10 kpoint (Cartesian) = 0.199040 0.199040 0.000000 (440 pws) + 1 -92.257516 0.192000 + 2 -92.252864 0.192000 + 3 -92.252853 0.192000 + 4 -92.251429 0.192000 + 5 -53.755542 0.192000 + 6 -53.755335 0.192000 + 7 -53.755328 0.192000 + 8 -53.748024 0.192000 + 9 -53.744958 0.192000 + 10 -53.744941 0.192000 + 11 -53.743468 0.192000 + 12 -53.743461 0.192000 + 13 -53.743377 0.192000 + 14 -53.740491 0.192000 + 15 -53.737086 0.192000 + 16 -53.735835 0.192000 + 17 0.654260 0.192000 + 18 6.007115 0.192000 + 19 6.007116 0.192000 + 20 8.877438 0.192000 + 21 10.228508 0.192000 + 22 11.285771 0.176013 + 23 13.085570 0.000000 + 24 13.085572 0.000000 + 25 13.949184 0.000000 + 26 13.949186 0.000000 + 27 15.468525 0.000000 + 28 15.468525 0.000000 + 29 17.474024 0.000000 + 30 19.013637 0.000000 + 31 19.082785 0.000000 + 32 20.134179 0.000000 + + 5/10 kpoint (Cartesian) = 0.199040 0.149280 0.000000 (440 pws) + 1 -92.255091 0.384000 + 2 -92.253661 0.384000 + 3 -92.252720 0.384000 + 4 -92.252696 0.384000 + 5 -53.753586 0.384000 + 6 -53.752267 0.384000 + 7 -53.751301 0.384000 + 8 -53.750975 0.384000 + 9 -53.748220 0.384000 + 10 -53.745799 0.384000 + 11 -53.742969 0.384000 + 12 -53.742755 0.384000 + 13 -53.742518 0.384000 + 14 -53.740604 0.384000 + 15 -53.739514 0.384000 + 16 -53.737524 0.384000 + 17 1.744796 0.384000 + 18 3.542124 0.384000 + 19 7.054264 0.384000 + 20 8.772806 0.384000 + 21 9.888137 0.384000 + 22 11.409901 0.000000 + 23 11.577306 0.000000 + 24 13.016915 0.000000 + 25 14.318325 0.000000 + 26 14.966842 0.000000 + 27 15.874225 0.000000 + 28 16.321353 0.000000 + 29 16.659279 0.000000 + 30 17.581203 0.000000 + 31 17.993236 0.000000 + 32 21.750454 0.000000 + + 6/10 kpoint (Cartesian) = 0.149280 0.149280 0.000000 (435 pws) + 1 -92.253501 0.192000 + 2 -92.253458 0.192000 + 3 -92.253448 0.192000 + 4 -92.252632 0.192000 + 5 -53.752699 0.192000 + 6 -53.752691 0.192000 + 7 -53.752682 0.192000 + 8 -53.749819 0.192000 + 9 -53.749252 0.192000 + 10 -53.745536 0.192000 + 11 -53.745520 0.192000 + 12 -53.742202 0.192000 + 13 -53.740522 0.192000 + 14 -53.739831 0.192000 + 15 -53.739815 0.192000 + 16 -53.737641 0.192000 + 17 2.826635 0.192000 + 18 4.610011 0.192000 + 19 4.610012 0.192000 + 20 6.370200 0.192000 + 21 10.900960 0.192000 + 22 12.452871 0.000000 + 23 12.592756 0.000000 + 24 12.592758 0.000000 + 25 14.144605 0.000000 + 26 14.144607 0.000000 + 27 14.286954 0.000000 + 28 15.817883 0.000000 + 29 18.507044 0.000000 + 30 18.507045 0.000000 + 31 19.376037 0.000000 + 32 21.276611 0.000000 + + 7/10 kpoint (Cartesian) = 0.199040 0.199040 0.199040 (439 pws) + 1 -92.255994 0.128000 + 2 -92.252533 0.128000 + 3 -92.252517 0.128000 + 4 -92.252517 0.128000 + 5 -53.755187 0.128000 + 6 -53.755187 0.128000 + 7 -53.755176 0.128000 + 8 -53.745948 0.128000 + 9 -53.745924 0.128000 + 10 -53.745924 0.128000 + 11 -53.743535 0.128000 + 12 -53.742660 0.128000 + 13 -53.742660 0.128000 + 14 -53.742648 0.128000 + 15 -53.736554 0.128000 + 16 -53.736554 0.128000 + 17 1.018759 0.128000 + 18 6.356935 0.128000 + 19 6.356935 0.128000 + 20 6.356935 0.128000 + 21 11.514304 0.000000 + 22 11.514307 0.000000 + 23 11.514307 0.000000 + 24 13.496788 0.000000 + 25 13.496788 0.000000 + 26 13.496788 0.000000 + 27 16.588024 0.000000 + 28 17.788670 0.000000 + 29 17.788670 0.000000 + 30 17.788674 0.000000 + 31 19.429975 0.000000 + 32 19.429977 0.000000 + + 8/10 kpoint (Cartesian) = 0.199040 0.199040 0.149280 (439 pws) + 1 -92.254525 0.384000 + 2 -92.254021 0.384000 + 3 -92.252064 0.384000 + 4 -92.252054 0.384000 + 5 -53.754936 0.384000 + 6 -53.754927 0.384000 + 7 -53.752989 0.384000 + 8 -53.748646 0.384000 + 9 -53.746934 0.384000 + 10 -53.746917 0.384000 + 11 -53.741960 0.384000 + 12 -53.741952 0.384000 + 13 -53.741679 0.384000 + 14 -53.740768 0.384000 + 15 -53.738438 0.384000 + 16 -53.737991 0.384000 + 17 2.106365 0.384000 + 18 3.899013 0.384000 + 19 7.396276 0.384000 + 20 7.396277 0.384000 + 21 9.156036 0.384000 + 22 9.156039 0.384000 + 23 12.555421 0.000000 + 24 14.254110 0.000000 + 25 14.472613 0.000000 + 26 14.472614 0.000000 + 27 16.227944 0.000000 + 28 16.227948 0.000000 + 29 17.821147 0.000000 + 30 18.733850 0.000000 + 31 20.310022 0.000000 + 32 20.446444 0.000000 + + 9/10 kpoint (Cartesian) = 0.149280 0.149280 0.199040 (435 pws) + 1 -92.253976 0.384000 + 2 -92.253085 0.384000 + 3 -92.253073 0.384000 + 4 -92.252901 0.384000 + 5 -53.756156 0.384000 + 6 -53.755404 0.384000 + 7 -53.755394 0.384000 + 8 -53.752916 0.384000 + 9 -53.744865 0.384000 + 10 -53.742876 0.384000 + 11 -53.742866 0.384000 + 12 -53.740245 0.384000 + 13 -53.740079 0.384000 + 14 -53.739804 0.384000 + 15 -53.739788 0.384000 + 16 -53.737914 0.384000 + 17 3.185431 0.384000 + 18 4.964182 0.384000 + 19 4.964182 0.384000 + 20 6.715186 0.384000 + 21 8.468613 0.384000 + 22 10.185309 0.384000 + 23 10.185310 0.384000 + 24 11.897841 0.000000 + 25 15.513197 0.000000 + 26 17.134338 0.000000 + 27 17.134340 0.000000 + 28 18.764988 0.000000 + 29 18.837091 0.000000 + 30 18.837092 0.000000 + 31 19.693068 0.000000 + 32 21.587647 0.000000 + + 10/10 kpoint (Cartesian) = 0.149280 0.149280 0.149280 (440 pws) + 1 -92.253352 0.128000 + 2 -92.253335 0.128000 + 3 -92.253335 0.128000 + 4 -92.252933 0.128000 + 5 -53.758226 0.128000 + 6 -53.758226 0.128000 + 7 -53.758215 0.128000 + 8 -53.756886 0.128000 + 9 -53.740376 0.128000 + 10 -53.740354 0.128000 + 11 -53.740354 0.128000 + 12 -53.739526 0.128000 + 13 -53.739526 0.128000 + 14 -53.739514 0.128000 + 15 -53.738632 0.128000 + 16 -53.738632 0.128000 + 17 4.256327 0.128000 + 18 6.017643 0.128000 + 19 6.017643 0.128000 + 20 6.017643 0.128000 + 21 7.790152 0.128000 + 22 7.790155 0.128000 + 23 7.790155 0.128000 + 24 9.517334 0.128000 + 25 19.741629 0.000000 + 26 19.741630 0.000000 + 27 19.741630 0.000000 + 28 20.645640 0.000000 + 29 20.645640 0.000000 + 30 20.645644 0.000000 + 31 22.234888 0.000000 + 32 22.234888 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +4.879225 -0.000000 -0.000000 + -0.000000 +4.879225 -0.000000 + -0.000000 -0.000000 +4.879225 + TOTAL-PRESSURE: +4.879225 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009646050630 +2.009646050630 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009646050630 +0.000000000000 +2.009646050630 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009646050630 +2.009646050630 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.308760257354 + Volume (A^3)) = +64.950579516448 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019708094294 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019708094294 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019708094294 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248774283242 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248774283242 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248774283242 + DONE : SETUP UNITCELL Time : 56.661973994000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019708094294 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019708094294 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019708094294 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.521501365558 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 56.698208061000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199019426594 0.000000000000 0.000000000000 0.096000000000 + 3 0.149264569945 0.000000000000 0.000000000000 0.096000000000 + 4 0.199019426594 0.199019426594 0.000000000000 0.192000000000 + 5 0.199019426594 0.149264569945 0.000000000000 0.384000000000 + 6 0.149264569945 0.149264569945 0.000000000000 0.192000000000 + 7 0.199019426594 0.199019426594 0.199019426594 0.128000000000 + 8 0.199019426594 0.199019426594 0.149264569945 0.384000000000 + 9 0.149264569945 0.149264569945 0.199019426594 0.384000000000 + 10 0.149264569945 0.149264569945 0.149264569945 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 56.698716808000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 56.703507914000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 56.725668621000 (SEC) + + + ------------------------------------------- + RELAX CELL : 30 + RELAX IONS : 1 (in total: 30) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 30 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000001 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000002602640 + Error Threshold = 0.000000001494 + + Energy Rydberg eV + E_KohnSham -553.644083184746 -7532.714195298527 + E_Harris -553.644084228160 -7532.714209494909 + E_Fermi +0.831072887636 +11.307326725162 + + PW ALGORITHM --------------- ION= 30 ELEC= 2-------------------------------- + + Density error is 0.000001080478 + Error Threshold = 0.000000005915 + + Energy Rydberg eV + E_KohnSham -553.644082407038 -7532.714184717272 + E_Harris -553.644083231369 -7532.714195932866 + E_Fermi +0.831086400287 +11.307510574208 + + PW ALGORITHM --------------- ION= 30 ELEC= 3-------------------------------- + + Density error is 0.000000050370 + Error Threshold = 0.000000002456 + + Energy Rydberg eV + E_KohnSham -553.644082690083 -7532.714188568294 + E_Harris -553.644082730704 -7532.714189120971 + E_band -143.149486174289 -1947.648677742549 + E_one_elec -336.064503719569 -4572.392146128332 + E_Hartree +137.204255159752 +1866.759660018531 + E_xc -62.652383402673 -852.429407556976 + E_Ewald -292.131409041770 -3974.651727736788 + E_demet -0.000041685824 -0.000567164728 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831110191099 +11.307834264821 + + charge density convergence is achieved + final etot is -7532.714188568294 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.262463 0.016000 + 2 -92.257606 0.016000 + 3 -92.257588 0.016000 + 4 -92.257588 0.016000 + 5 -53.762586 0.016000 + 6 -53.762586 0.016000 + 7 -53.762586 0.016000 + 8 -53.749117 0.016000 + 9 -53.749117 0.016000 + 10 -53.749117 0.016000 + 11 -53.749107 0.016000 + 12 -53.749107 0.016000 + 13 -53.749107 0.016000 + 14 -53.739801 0.016000 + 15 -53.739801 0.016000 + 16 -53.739801 0.016000 + 17 -0.079793 0.016000 + 18 8.201452 0.016000 + 19 8.201452 0.016000 + 20 8.201452 0.016000 + 21 9.580470 0.016000 + 22 9.580470 0.016000 + 23 9.580470 0.016000 + 24 16.501926 0.000000 + 25 16.501926 0.000000 + 26 16.501926 0.000000 + 27 16.835951 0.000000 + 28 16.835951 0.000000 + 29 16.835951 0.000000 + 30 16.835952 0.000000 + 31 16.835952 0.000000 + 32 16.835952 0.000000 + + 2/10 kpoint (Cartesian) = 0.199019 0.000000 0.000000 (439 pws) + 1 -92.261755 0.096000 + 2 -92.257784 0.096000 + 3 -92.256872 0.096000 + 4 -92.256860 0.096000 + 5 -53.761298 0.096000 + 6 -53.761298 0.096000 + 7 -53.760445 0.096000 + 8 -53.750397 0.096000 + 9 -53.750397 0.096000 + 10 -53.749146 0.096000 + 11 -53.749137 0.096000 + 12 -53.748222 0.096000 + 13 -53.748222 0.096000 + 14 -53.742012 0.096000 + 15 -53.740689 0.096000 + 16 -53.740689 0.096000 + 17 0.286663 0.096000 + 18 5.653086 0.096000 + 19 8.537548 0.096000 + 20 8.537548 0.096000 + 21 9.930077 0.096000 + 22 9.930077 0.096000 + 23 12.765868 0.000000 + 24 13.605359 0.000000 + 25 13.605359 0.000000 + 26 15.112780 0.000000 + 27 15.112782 0.000000 + 28 16.864100 0.000000 + 29 17.149646 0.000000 + 30 17.149646 0.000000 + 31 20.415623 0.000000 + 32 20.415623 0.000000 + + 3/10 kpoint (Cartesian) = 0.149265 0.000000 0.000000 (438 pws) + 1 -92.260338 0.096000 + 2 -92.257594 0.096000 + 3 -92.257098 0.096000 + 4 -92.257086 0.096000 + 5 -53.757927 0.096000 + 6 -53.757927 0.096000 + 7 -53.754806 0.096000 + 8 -53.753763 0.096000 + 9 -53.753763 0.096000 + 10 -53.749194 0.096000 + 11 -53.749184 0.096000 + 12 -53.747765 0.096000 + 13 -53.745892 0.096000 + 14 -53.745892 0.096000 + 15 -53.743015 0.096000 + 16 -53.743015 0.096000 + 17 1.379950 0.096000 + 18 3.181688 0.096000 + 19 9.547346 0.096000 + 20 9.547346 0.096000 + 21 10.912484 0.096000 + 22 10.912485 0.096000 + 23 11.235115 0.095992 + 24 11.235115 0.095992 + 25 12.941660 0.000000 + 26 12.941663 0.000000 + 27 17.142284 0.000000 + 28 17.946223 0.000000 + 29 18.091677 0.000000 + 30 18.091677 0.000000 + 31 19.661782 0.000000 + 32 19.661782 0.000000 + + 4/10 kpoint (Cartesian) = 0.199019 0.199019 0.000000 (440 pws) + 1 -92.262299 0.192000 + 2 -92.257650 0.192000 + 3 -92.257638 0.192000 + 4 -92.256212 0.192000 + 5 -53.760048 0.192000 + 6 -53.759839 0.192000 + 7 -53.759835 0.192000 + 8 -53.752539 0.192000 + 9 -53.749474 0.192000 + 10 -53.749464 0.192000 + 11 -53.747988 0.192000 + 12 -53.747984 0.192000 + 13 -53.747899 0.192000 + 14 -53.745016 0.192000 + 15 -53.741615 0.192000 + 16 -53.740366 0.192000 + 17 0.652075 0.192000 + 18 6.003909 0.192000 + 19 6.003909 0.192000 + 20 8.873885 0.192000 + 21 10.224514 0.192000 + 22 11.281214 0.176015 + 23 13.081072 0.000000 + 24 13.081072 0.000000 + 25 13.944743 0.000000 + 26 13.944744 0.000000 + 27 15.462780 0.000000 + 28 15.462780 0.000000 + 29 17.468253 0.000000 + 30 19.008217 0.000000 + 31 19.076996 0.000000 + 32 20.127926 0.000000 + + 5/10 kpoint (Cartesian) = 0.199019 0.149265 0.000000 (440 pws) + 1 -92.259874 0.384000 + 2 -92.258445 0.384000 + 3 -92.257506 0.384000 + 4 -92.257480 0.384000 + 5 -53.758094 0.384000 + 6 -53.756776 0.384000 + 7 -53.755812 0.384000 + 8 -53.755487 0.384000 + 9 -53.752735 0.384000 + 10 -53.750317 0.384000 + 11 -53.747491 0.384000 + 12 -53.747277 0.384000 + 13 -53.747040 0.384000 + 14 -53.745129 0.384000 + 15 -53.744040 0.384000 + 16 -53.742053 0.384000 + 17 1.742391 0.384000 + 18 3.539369 0.384000 + 19 7.050877 0.384000 + 20 8.769172 0.384000 + 21 9.884409 0.384000 + 22 11.405219 0.000000 + 23 11.573282 0.000000 + 24 13.012361 0.000000 + 25 14.312775 0.000000 + 26 14.962204 0.000000 + 27 15.868749 0.000000 + 28 16.316012 0.000000 + 29 16.654315 0.000000 + 30 17.575352 0.000000 + 31 17.987346 0.000000 + 32 21.744507 0.000000 + + 6/10 kpoint (Cartesian) = 0.149265 0.149265 0.000000 (435 pws) + 1 -92.258282 0.192000 + 2 -92.258242 0.192000 + 3 -92.258232 0.192000 + 4 -92.257416 0.192000 + 5 -53.757205 0.192000 + 6 -53.757199 0.192000 + 7 -53.757194 0.192000 + 8 -53.754331 0.192000 + 9 -53.753765 0.192000 + 10 -53.750051 0.192000 + 11 -53.750041 0.192000 + 12 -53.746725 0.192000 + 13 -53.745047 0.192000 + 14 -53.744354 0.192000 + 15 -53.744344 0.192000 + 16 -53.742169 0.192000 + 17 2.824018 0.192000 + 18 4.607056 0.192000 + 19 4.607056 0.192000 + 20 6.366928 0.192000 + 21 10.897053 0.192000 + 22 12.447992 0.000000 + 23 12.588547 0.000000 + 24 12.588548 0.000000 + 25 14.139440 0.000000 + 26 14.139440 0.000000 + 27 14.282433 0.000000 + 28 15.812362 0.000000 + 29 18.501143 0.000000 + 30 18.501144 0.000000 + 31 19.369952 0.000000 + 32 21.270290 0.000000 + + 7/10 kpoint (Cartesian) = 0.199019 0.199019 0.199019 (439 pws) + 1 -92.260775 0.128000 + 2 -92.257319 0.128000 + 3 -92.257301 0.128000 + 4 -92.257301 0.128000 + 5 -53.759691 0.128000 + 6 -53.759691 0.128000 + 7 -53.759684 0.128000 + 8 -53.750460 0.128000 + 9 -53.750445 0.128000 + 10 -53.750445 0.128000 + 11 -53.748056 0.128000 + 12 -53.747181 0.128000 + 13 -53.747181 0.128000 + 14 -53.747173 0.128000 + 15 -53.741084 0.128000 + 16 -53.741084 0.128000 + 17 1.016500 0.128000 + 18 6.353669 0.128000 + 19 6.353669 0.128000 + 20 6.353669 0.128000 + 21 11.510133 0.000000 + 22 11.510134 0.000000 + 23 11.510134 0.000000 + 24 13.491962 0.000000 + 25 13.491962 0.000000 + 26 13.491962 0.000000 + 27 16.582837 0.000000 + 28 17.782854 0.000000 + 29 17.782854 0.000000 + 30 17.782855 0.000000 + 31 19.424098 0.000000 + 32 19.424099 0.000000 + + 8/10 kpoint (Cartesian) = 0.199019 0.199019 0.149265 (439 pws) + 1 -92.259306 0.384000 + 2 -92.258806 0.384000 + 3 -92.256848 0.384000 + 4 -92.256836 0.384000 + 5 -53.759440 0.384000 + 6 -53.759435 0.384000 + 7 -53.757497 0.384000 + 8 -53.753160 0.384000 + 9 -53.751447 0.384000 + 10 -53.751437 0.384000 + 11 -53.746481 0.384000 + 12 -53.746477 0.384000 + 13 -53.746203 0.384000 + 14 -53.745293 0.384000 + 15 -53.742965 0.384000 + 16 -53.742519 0.384000 + 17 2.103889 0.384000 + 18 3.896190 0.384000 + 19 7.392859 0.384000 + 20 7.392860 0.384000 + 21 9.152180 0.384000 + 22 9.152181 0.384000 + 23 12.550994 0.000000 + 24 14.249354 0.000000 + 25 14.467761 0.000000 + 26 14.467762 0.000000 + 27 16.222315 0.000000 + 28 16.222316 0.000000 + 29 17.815674 0.000000 + 30 18.727892 0.000000 + 31 20.303827 0.000000 + 32 20.440281 0.000000 + + 9/10 kpoint (Cartesian) = 0.149265 0.149265 0.199019 (435 pws) + 1 -92.258758 0.384000 + 2 -92.257869 0.384000 + 3 -92.257856 0.384000 + 4 -92.257685 0.384000 + 5 -53.760660 0.384000 + 6 -53.759907 0.384000 + 7 -53.759901 0.384000 + 8 -53.757424 0.384000 + 9 -53.749384 0.384000 + 10 -53.747396 0.384000 + 11 -53.747390 0.384000 + 12 -53.744770 0.384000 + 13 -53.744605 0.384000 + 14 -53.744327 0.384000 + 15 -53.744317 0.384000 + 16 -53.742443 0.384000 + 17 3.182744 0.384000 + 18 4.961162 0.384000 + 19 4.961162 0.384000 + 20 6.711882 0.384000 + 21 8.464864 0.384000 + 22 10.181287 0.384000 + 23 10.181287 0.384000 + 24 11.893506 0.000000 + 25 15.508019 0.000000 + 26 17.128915 0.000000 + 27 17.128916 0.000000 + 28 18.759157 0.000000 + 29 18.831093 0.000000 + 30 18.831093 0.000000 + 31 19.686935 0.000000 + 32 21.581250 0.000000 + + 10/10 kpoint (Cartesian) = 0.149265 0.149265 0.149265 (440 pws) + 1 -92.258137 0.128000 + 2 -92.258118 0.128000 + 3 -92.258118 0.128000 + 4 -92.257714 0.128000 + 5 -53.762726 0.128000 + 6 -53.762726 0.128000 + 7 -53.762719 0.128000 + 8 -53.761389 0.128000 + 9 -53.744896 0.128000 + 10 -53.744882 0.128000 + 11 -53.744882 0.128000 + 12 -53.744051 0.128000 + 13 -53.744051 0.128000 + 14 -53.744044 0.128000 + 15 -53.743160 0.128000 + 16 -53.743160 0.128000 + 17 4.253438 0.128000 + 18 6.014459 0.128000 + 19 6.014459 0.128000 + 20 6.014459 0.128000 + 21 7.786515 0.128000 + 22 7.786516 0.128000 + 23 7.786516 0.128000 + 24 9.513413 0.128000 + 25 19.735706 0.000000 + 26 19.735706 0.000000 + 27 19.735706 0.000000 + 28 20.639362 0.000000 + 29 20.639362 0.000000 + 30 20.639363 0.000000 + 31 22.228321 0.000000 + 32 22.228321 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.478792 -0.000000 +0.000000 + -0.000000 -0.478792 +0.000000 + +0.000000 +0.000000 -0.478792 + TOTAL-PRESSURE: -0.478792 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009854047147 +2.009854047147 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009854047147 +0.000000000000 +2.009854047147 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009854047147 +2.009854047147 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.252165858242 + Volume (A^3)) = +64.942193101772 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019535078696 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019535078696 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019535078696 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248784991404 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248784991404 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248784991404 + DONE : SETUP UNITCELL Time : 58.142684514000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019535078696 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019535078696 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019535078696 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.520747208053 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 58.178885668000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199027993123 0.000000000000 0.000000000000 0.096000000000 + 3 0.149270994842 0.000000000000 0.000000000000 0.096000000000 + 4 0.199027993123 0.199027993123 0.000000000000 0.192000000000 + 5 0.199027993123 0.149270994842 0.000000000000 0.384000000000 + 6 0.149270994842 0.149270994842 0.000000000000 0.192000000000 + 7 0.199027993123 0.199027993123 0.199027993123 0.128000000000 + 8 0.199027993123 0.199027993123 0.149270994842 0.384000000000 + 9 0.149270994842 0.149270994842 0.199027993123 0.384000000000 + 10 0.149270994842 0.149270994842 0.149270994842 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 58.179446251000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 58.184262631000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 58.206449411000 (SEC) + + + ------------------------------------------- + RELAX CELL : 31 + RELAX IONS : 1 (in total: 31) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 31 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000667261 + Error Threshold = 0.000000000428 + + Energy Rydberg eV + E_KohnSham -553.644082757455 -7532.714189484936 + E_Harris -553.644083022531 -7532.714193091488 + E_Fermi +0.831259557770 +11.309866502633 + + PW ALGORITHM --------------- ION= 31 ELEC= 2-------------------------------- + + Density error is 0.000000277671 + Error Threshold = 0.000000001517 + + Energy Rydberg eV + E_KohnSham -553.644082559286 -7532.714186788709 + E_Harris -553.644082769117 -7532.714189643608 + E_Fermi +0.831252828953 +11.309774952379 + + PW ALGORITHM --------------- ION= 31 ELEC= 3-------------------------------- + + Density error is 0.000000012854 + Error Threshold = 0.000000000631 + + Energy Rydberg eV + E_KohnSham -553.644082630763 -7532.714187761210 + E_Harris -553.644082641217 -7532.714187903447 + E_band -143.148624840519 -1947.636958695403 + E_one_elec -336.046429299126 -4572.146231022253 + E_Hartree +137.199368857459 +1866.693178465192 + E_xc -62.652997051514 -852.437756677792 + E_Ewald -292.143983453782 -3974.822811389158 + E_demet -0.000041683800 -0.000567137199 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831240979216 +11.309613728432 + + charge density convergence is achieved + final etot is -7532.714187761210 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.263315 0.016000 + 2 -92.258449 0.016000 + 3 -92.258443 0.016000 + 4 -92.258443 0.016000 + 5 -53.762475 0.016000 + 6 -53.762475 0.016000 + 7 -53.762475 0.016000 + 8 -53.748998 0.016000 + 9 -53.748998 0.016000 + 10 -53.748998 0.016000 + 11 -53.748994 0.016000 + 12 -53.748994 0.016000 + 13 -53.748994 0.016000 + 14 -53.739681 0.016000 + 15 -53.739681 0.016000 + 16 -53.739681 0.016000 + 17 -0.079009 0.016000 + 18 8.202814 0.016000 + 19 8.202814 0.016000 + 20 8.202814 0.016000 + 21 9.582111 0.016000 + 22 9.582111 0.016000 + 23 9.582111 0.016000 + 24 16.503737 0.000000 + 25 16.503737 0.000000 + 26 16.503737 0.000000 + 27 16.838166 0.000000 + 28 16.838166 0.000000 + 29 16.838166 0.000000 + 30 16.838167 0.000000 + 31 16.838167 0.000000 + 32 16.838167 0.000000 + + 2/10 kpoint (Cartesian) = 0.199028 0.000000 0.000000 (439 pws) + 1 -92.262607 0.096000 + 2 -92.258635 0.096000 + 3 -92.257720 0.096000 + 4 -92.257715 0.096000 + 5 -53.761187 0.096000 + 6 -53.761187 0.096000 + 7 -53.760334 0.096000 + 8 -53.750281 0.096000 + 9 -53.750281 0.096000 + 10 -53.749027 0.096000 + 11 -53.749023 0.096000 + 12 -53.748105 0.096000 + 13 -53.748105 0.096000 + 14 -53.741893 0.096000 + 15 -53.740569 0.096000 + 16 -53.740569 0.096000 + 17 0.287477 0.096000 + 18 5.654321 0.096000 + 19 8.538935 0.096000 + 20 8.538935 0.096000 + 21 9.931735 0.096000 + 22 9.931735 0.096000 + 23 12.767679 0.000000 + 24 13.607124 0.000000 + 25 13.607124 0.000000 + 26 15.114961 0.000000 + 27 15.114961 0.000000 + 28 16.865942 0.000000 + 29 17.151881 0.000000 + 30 17.151881 0.000000 + 31 20.417941 0.000000 + 32 20.417941 0.000000 + + 3/10 kpoint (Cartesian) = 0.149271 0.000000 0.000000 (438 pws) + 1 -92.261189 0.096000 + 2 -92.258446 0.096000 + 3 -92.257945 0.096000 + 4 -92.257941 0.096000 + 5 -53.757814 0.096000 + 6 -53.757814 0.096000 + 7 -53.754692 0.096000 + 8 -53.753649 0.096000 + 9 -53.753649 0.096000 + 10 -53.749074 0.096000 + 11 -53.749071 0.096000 + 12 -53.747648 0.096000 + 13 -53.745775 0.096000 + 14 -53.745775 0.096000 + 15 -53.742896 0.096000 + 16 -53.742896 0.096000 + 17 1.380854 0.096000 + 18 3.182735 0.096000 + 19 9.548807 0.096000 + 20 9.548807 0.096000 + 21 10.914128 0.096000 + 22 10.914128 0.096000 + 23 11.236702 0.095993 + 24 11.236702 0.095993 + 25 12.943793 0.000000 + 26 12.943794 0.000000 + 27 17.144411 0.000000 + 28 17.948159 0.000000 + 29 18.093973 0.000000 + 30 18.093973 0.000000 + 31 19.664179 0.000000 + 32 19.664179 0.000000 + + 4/10 kpoint (Cartesian) = 0.199028 0.199028 0.000000 (440 pws) + 1 -92.263151 0.192000 + 2 -92.258497 0.192000 + 3 -92.258493 0.192000 + 4 -92.257064 0.192000 + 5 -53.759936 0.192000 + 6 -53.759726 0.192000 + 7 -53.759725 0.192000 + 8 -53.752424 0.192000 + 9 -53.749355 0.192000 + 10 -53.749351 0.192000 + 11 -53.747870 0.192000 + 12 -53.747868 0.192000 + 13 -53.747782 0.192000 + 14 -53.744898 0.192000 + 15 -53.741495 0.192000 + 16 -53.740246 0.192000 + 17 0.652920 0.192000 + 18 6.005170 0.192000 + 19 6.005170 0.192000 + 20 8.875297 0.192000 + 21 10.226118 0.192000 + 22 11.282994 0.176014 + 23 13.082878 0.000000 + 24 13.082878 0.000000 + 25 13.946535 0.000000 + 26 13.946536 0.000000 + 27 15.465006 0.000000 + 28 15.465006 0.000000 + 29 17.470511 0.000000 + 30 19.010412 0.000000 + 31 19.079329 0.000000 + 32 20.130394 0.000000 + + 5/10 kpoint (Cartesian) = 0.199028 0.149271 0.000000 (440 pws) + 1 -92.260725 0.384000 + 2 -92.259296 0.384000 + 3 -92.258355 0.384000 + 4 -92.258333 0.384000 + 5 -53.757981 0.384000 + 6 -53.756663 0.384000 + 7 -53.755698 0.384000 + 8 -53.755373 0.384000 + 9 -53.752621 0.384000 + 10 -53.750201 0.384000 + 11 -53.747374 0.384000 + 12 -53.747160 0.384000 + 13 -53.746923 0.384000 + 14 -53.745011 0.384000 + 15 -53.743922 0.384000 + 16 -53.741933 0.384000 + 17 1.743324 0.384000 + 18 3.540444 0.384000 + 19 7.052214 0.384000 + 20 8.770619 0.384000 + 21 9.885896 0.384000 + 22 11.407056 0.000000 + 23 11.574896 0.000000 + 24 13.014188 0.000000 + 25 14.314920 0.000000 + 26 14.964078 0.000000 + 27 15.870901 0.000000 + 28 16.318138 0.000000 + 29 16.656323 0.000000 + 30 17.577651 0.000000 + 31 17.989666 0.000000 + 32 21.746920 0.000000 + + 6/10 kpoint (Cartesian) = 0.149271 0.149271 0.000000 (435 pws) + 1 -92.259133 0.192000 + 2 -92.259091 0.192000 + 3 -92.259087 0.192000 + 4 -92.258268 0.192000 + 5 -53.757088 0.192000 + 6 -53.757086 0.192000 + 7 -53.757085 0.192000 + 8 -53.754217 0.192000 + 9 -53.753651 0.192000 + 10 -53.749932 0.192000 + 11 -53.749929 0.192000 + 12 -53.746608 0.192000 + 13 -53.744929 0.192000 + 14 -53.744233 0.192000 + 15 -53.744229 0.192000 + 16 -53.742050 0.192000 + 17 2.825037 0.192000 + 18 4.608213 0.192000 + 19 4.608213 0.192000 + 20 6.368217 0.192000 + 21 10.898616 0.192000 + 22 12.449908 0.000000 + 23 12.590239 0.000000 + 24 12.590240 0.000000 + 25 14.141474 0.000000 + 26 14.141474 0.000000 + 27 14.284256 0.000000 + 28 15.814533 0.000000 + 29 18.503476 0.000000 + 30 18.503476 0.000000 + 31 19.372344 0.000000 + 32 21.272828 0.000000 + + 7/10 kpoint (Cartesian) = 0.199028 0.199028 0.199028 (439 pws) + 1 -92.261627 0.128000 + 2 -92.258163 0.128000 + 3 -92.258156 0.128000 + 4 -92.258156 0.128000 + 5 -53.759578 0.128000 + 6 -53.759578 0.128000 + 7 -53.759575 0.128000 + 8 -53.750338 0.128000 + 9 -53.750333 0.128000 + 10 -53.750333 0.128000 + 11 -53.747940 0.128000 + 12 -53.747062 0.128000 + 13 -53.747062 0.128000 + 14 -53.747059 0.128000 + 15 -53.740964 0.128000 + 16 -53.740964 0.128000 + 17 1.017375 0.128000 + 18 6.354955 0.128000 + 19 6.354955 0.128000 + 20 6.354955 0.128000 + 21 11.511800 0.000000 + 22 11.511800 0.000000 + 23 11.511800 0.000000 + 24 13.493874 0.000000 + 25 13.493874 0.000000 + 26 13.493874 0.000000 + 27 16.584915 0.000000 + 28 17.785133 0.000000 + 29 17.785133 0.000000 + 30 17.785134 0.000000 + 31 19.426464 0.000000 + 32 19.426464 0.000000 + + 8/10 kpoint (Cartesian) = 0.199028 0.199028 0.149271 (439 pws) + 1 -92.260158 0.384000 + 2 -92.259657 0.384000 + 3 -92.257696 0.384000 + 4 -92.257692 0.384000 + 5 -53.759326 0.384000 + 6 -53.759324 0.384000 + 7 -53.757385 0.384000 + 8 -53.753046 0.384000 + 9 -53.751329 0.384000 + 10 -53.751325 0.384000 + 11 -53.746362 0.384000 + 12 -53.746361 0.384000 + 13 -53.746086 0.384000 + 14 -53.745175 0.384000 + 15 -53.742846 0.384000 + 16 -53.742400 0.384000 + 17 2.104851 0.384000 + 18 3.897293 0.384000 + 19 7.394212 0.384000 + 20 7.394212 0.384000 + 21 9.153704 0.384000 + 22 9.153704 0.384000 + 23 12.552759 0.000000 + 24 14.251254 0.000000 + 25 14.469701 0.000000 + 26 14.469702 0.000000 + 27 16.224520 0.000000 + 28 16.224521 0.000000 + 29 17.817870 0.000000 + 30 18.730233 0.000000 + 31 20.306272 0.000000 + 32 20.442749 0.000000 + + 9/10 kpoint (Cartesian) = 0.149271 0.149271 0.199028 (435 pws) + 1 -92.259610 0.384000 + 2 -92.258716 0.384000 + 3 -92.258712 0.384000 + 4 -92.258536 0.384000 + 5 -53.760549 0.384000 + 6 -53.759793 0.384000 + 7 -53.759791 0.384000 + 8 -53.757311 0.384000 + 9 -53.749268 0.384000 + 10 -53.747277 0.384000 + 11 -53.747275 0.384000 + 12 -53.744652 0.384000 + 13 -53.744487 0.384000 + 14 -53.744206 0.384000 + 15 -53.744202 0.384000 + 16 -53.742324 0.384000 + 17 3.183792 0.384000 + 18 4.962346 0.384000 + 19 4.962346 0.384000 + 20 6.713187 0.384000 + 21 8.466341 0.384000 + 22 10.182881 0.384000 + 23 10.182881 0.384000 + 24 11.895230 0.000000 + 25 15.510077 0.000000 + 26 17.131079 0.000000 + 27 17.131079 0.000000 + 28 18.761474 0.000000 + 29 18.833460 0.000000 + 30 18.833460 0.000000 + 31 19.689349 0.000000 + 32 21.583815 0.000000 + + 10/10 kpoint (Cartesian) = 0.149271 0.149271 0.149271 (440 pws) + 1 -92.258980 0.128000 + 2 -92.258974 0.128000 + 3 -92.258974 0.128000 + 4 -92.258567 0.128000 + 5 -53.762614 0.128000 + 6 -53.762614 0.128000 + 7 -53.762612 0.128000 + 8 -53.761278 0.128000 + 9 -53.744772 0.128000 + 10 -53.744767 0.128000 + 11 -53.744767 0.128000 + 12 -53.743931 0.128000 + 13 -53.743931 0.128000 + 14 -53.743929 0.128000 + 15 -53.743041 0.128000 + 16 -53.743041 0.128000 + 17 4.254569 0.128000 + 18 6.015714 0.128000 + 19 6.015714 0.128000 + 20 6.015714 0.128000 + 21 7.787946 0.128000 + 22 7.787946 0.128000 + 23 7.787946 0.128000 + 24 9.514964 0.128000 + 25 19.738072 0.000000 + 26 19.738072 0.000000 + 27 19.738072 0.000000 + 28 20.641839 0.000000 + 29 20.641839 0.000000 + 30 20.641840 0.000000 + 31 22.230917 0.000000 + 32 22.230917 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.538343 +0.000000 -0.000000 + +0.000000 +0.538343 -0.000000 + -0.000000 -0.000000 +0.538343 + TOTAL-PRESSURE: +0.538343 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009767539348 +2.009767539348 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009767539348 +0.000000000000 +2.009767539348 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009767539348 +2.009767539348 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.271362732431 + Volume (A^3)) = +64.945037781633 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019593767421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019593767421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019593767421 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248781358978 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248781358978 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248781358978 + DONE : SETUP UNITCELL Time : 59.616483536000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019593767421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019593767421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019593767421 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.521003026275 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 59.653030040000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199025087183 0.000000000000 0.000000000000 0.096000000000 + 3 0.149268815387 0.000000000000 0.000000000000 0.096000000000 + 4 0.199025087183 0.199025087183 0.000000000000 0.192000000000 + 5 0.199025087183 0.149268815387 0.000000000000 0.384000000000 + 6 0.149268815387 0.149268815387 0.000000000000 0.192000000000 + 7 0.199025087183 0.199025087183 0.199025087183 0.128000000000 + 8 0.199025087183 0.199025087183 0.149268815387 0.384000000000 + 9 0.149268815387 0.149268815387 0.199025087183 0.384000000000 + 10 0.149268815387 0.149268815387 0.149268815387 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 59.653260488000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 59.658059930000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 59.680193921000 (SEC) + + + ------------------------------------------- + RELAX CELL : 32 + RELAX IONS : 1 (in total: 32) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 32 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000069927 + Error Threshold = 0.000000000045 + + Energy Rydberg eV + E_KohnSham -553.644082648529 -7532.714188002922 + E_Harris -553.644082702820 -7532.714188741592 + E_band -143.152401151666 -1947.688338044423 + E_one_elec -336.053678393919 -4572.244860016781 + E_Hartree +137.202366773410 +1866.733967204251 + E_xc -62.653011384547 -852.437951688711 + E_Ewald -292.139717958593 -3974.764776349790 + E_demet -0.000041684880 -0.000567151892 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831191708405 +11.308943364661 + + charge density convergence is achieved + final etot is -7532.714188002922 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.265110 0.016000 + 2 -92.260243 0.016000 + 3 -92.260243 0.016000 + 4 -92.260235 0.016000 + 5 -53.763773 0.016000 + 6 -53.763773 0.016000 + 7 -53.763773 0.016000 + 8 -53.750299 0.016000 + 9 -53.750299 0.016000 + 10 -53.750299 0.016000 + 11 -53.750295 0.016000 + 12 -53.750295 0.016000 + 13 -53.750295 0.016000 + 14 -53.740984 0.016000 + 15 -53.740984 0.016000 + 16 -53.740984 0.016000 + 17 -0.079306 0.016000 + 18 8.202317 0.016000 + 19 8.202317 0.016000 + 20 8.202317 0.016000 + 21 9.581506 0.016000 + 22 9.581506 0.016000 + 23 9.581506 0.016000 + 24 16.503159 0.000000 + 25 16.503159 0.000000 + 26 16.503159 0.000000 + 27 16.837328 0.000000 + 28 16.837328 0.000000 + 29 16.837328 0.000000 + 30 16.837329 0.000000 + 31 16.837329 0.000000 + 32 16.837329 0.000000 + + 2/10 kpoint (Cartesian) = 0.199025 0.000000 0.000000 (439 pws) + 1 -92.264402 0.096000 + 2 -92.260430 0.096000 + 3 -92.259515 0.096000 + 4 -92.259510 0.096000 + 5 -53.762485 0.096000 + 6 -53.762485 0.096000 + 7 -53.761632 0.096000 + 8 -53.751582 0.096000 + 9 -53.751582 0.096000 + 10 -53.750328 0.096000 + 11 -53.750324 0.096000 + 12 -53.749407 0.096000 + 13 -53.749407 0.096000 + 14 -53.743195 0.096000 + 15 -53.741872 0.096000 + 16 -53.741872 0.096000 + 17 0.287169 0.096000 + 18 5.653863 0.096000 + 19 8.538431 0.096000 + 20 8.538431 0.096000 + 21 9.931126 0.096000 + 22 9.931126 0.096000 + 23 12.767023 0.000000 + 24 13.606501 0.000000 + 25 13.606501 0.000000 + 26 15.114126 0.000000 + 27 15.114126 0.000000 + 28 16.865353 0.000000 + 29 17.151037 0.000000 + 30 17.151037 0.000000 + 31 20.417127 0.000000 + 32 20.417127 0.000000 + + 3/10 kpoint (Cartesian) = 0.149269 0.000000 0.000000 (438 pws) + 1 -92.262984 0.096000 + 2 -92.260241 0.096000 + 3 -92.259741 0.096000 + 4 -92.259736 0.096000 + 5 -53.759113 0.096000 + 6 -53.759113 0.096000 + 7 -53.755992 0.096000 + 8 -53.754949 0.096000 + 9 -53.754949 0.096000 + 10 -53.750376 0.096000 + 11 -53.750371 0.096000 + 12 -53.748950 0.096000 + 13 -53.747077 0.096000 + 14 -53.747077 0.096000 + 15 -53.744199 0.096000 + 16 -53.744199 0.096000 + 17 1.380513 0.096000 + 18 3.182343 0.096000 + 19 9.548280 0.096000 + 20 9.548280 0.096000 + 21 10.913543 0.096000 + 22 10.913543 0.096000 + 23 11.236135 0.095993 + 24 11.236135 0.095993 + 25 12.942954 0.000000 + 26 12.942955 0.000000 + 27 17.143652 0.000000 + 28 17.947536 0.000000 + 29 18.093112 0.000000 + 30 18.093112 0.000000 + 31 19.663289 0.000000 + 32 19.663289 0.000000 + + 4/10 kpoint (Cartesian) = 0.199025 0.199025 0.000000 (440 pws) + 1 -92.264946 0.192000 + 2 -92.260293 0.192000 + 3 -92.260288 0.192000 + 4 -92.258859 0.192000 + 5 -53.761234 0.192000 + 6 -53.761025 0.192000 + 7 -53.761023 0.192000 + 8 -53.753724 0.192000 + 9 -53.750656 0.192000 + 10 -53.750652 0.192000 + 11 -53.749171 0.192000 + 12 -53.749169 0.192000 + 13 -53.749083 0.192000 + 14 -53.746200 0.192000 + 15 -53.742798 0.192000 + 16 -53.741549 0.192000 + 17 0.652600 0.192000 + 18 6.004703 0.192000 + 19 6.004703 0.192000 + 20 8.874785 0.192000 + 21 10.225544 0.192000 + 22 11.282323 0.176015 + 23 13.082231 0.000000 + 24 13.082231 0.000000 + 25 13.945903 0.000000 + 26 13.945904 0.000000 + 27 15.464149 0.000000 + 28 15.464149 0.000000 + 29 17.469660 0.000000 + 30 19.009643 0.000000 + 31 19.078497 0.000000 + 32 20.129478 0.000000 + + 5/10 kpoint (Cartesian) = 0.199025 0.149269 0.000000 (440 pws) + 1 -92.262520 0.384000 + 2 -92.261091 0.384000 + 3 -92.260151 0.384000 + 4 -92.260128 0.384000 + 5 -53.759280 0.384000 + 6 -53.757962 0.384000 + 7 -53.756998 0.384000 + 8 -53.756673 0.384000 + 9 -53.753921 0.384000 + 10 -53.751502 0.384000 + 11 -53.748676 0.384000 + 12 -53.748462 0.384000 + 13 -53.748224 0.384000 + 14 -53.746313 0.384000 + 15 -53.745224 0.384000 + 16 -53.743236 0.384000 + 17 1.742973 0.384000 + 18 3.540042 0.384000 + 19 7.051723 0.384000 + 20 8.770095 0.384000 + 21 9.885361 0.384000 + 22 11.406367 0.000000 + 23 11.574321 0.000000 + 24 13.013531 0.000000 + 25 14.314092 0.000000 + 26 14.963418 0.000000 + 27 15.870097 0.000000 + 28 16.317361 0.000000 + 29 16.655618 0.000000 + 30 17.576790 0.000000 + 31 17.988801 0.000000 + 32 21.746076 0.000000 + + 6/10 kpoint (Cartesian) = 0.149269 0.149269 0.000000 (435 pws) + 1 -92.260927 0.192000 + 2 -92.260887 0.192000 + 3 -92.260882 0.192000 + 4 -92.260063 0.192000 + 5 -53.758388 0.192000 + 6 -53.758385 0.192000 + 7 -53.758384 0.192000 + 8 -53.755517 0.192000 + 9 -53.754951 0.192000 + 10 -53.751233 0.192000 + 11 -53.751229 0.192000 + 12 -53.747909 0.192000 + 13 -53.746231 0.192000 + 14 -53.745535 0.192000 + 15 -53.745531 0.192000 + 16 -53.743353 0.192000 + 17 2.824655 0.192000 + 18 4.607782 0.192000 + 19 4.607783 0.192000 + 20 6.367741 0.192000 + 21 10.898057 0.192000 + 22 12.449190 0.000000 + 23 12.589639 0.000000 + 24 12.589639 0.000000 + 25 14.140715 0.000000 + 26 14.140715 0.000000 + 27 14.283612 0.000000 + 28 15.813721 0.000000 + 29 18.502613 0.000000 + 30 18.502613 0.000000 + 31 19.371451 0.000000 + 32 21.271915 0.000000 + + 7/10 kpoint (Cartesian) = 0.199025 0.199025 0.199025 (439 pws) + 1 -92.263422 0.128000 + 2 -92.259956 0.128000 + 3 -92.259956 0.128000 + 4 -92.259949 0.128000 + 5 -53.760878 0.128000 + 6 -53.760874 0.128000 + 7 -53.760874 0.128000 + 8 -53.751637 0.128000 + 9 -53.751637 0.128000 + 10 -53.751631 0.128000 + 11 -53.749241 0.128000 + 12 -53.748365 0.128000 + 13 -53.748362 0.128000 + 14 -53.748362 0.128000 + 15 -53.742267 0.128000 + 16 -53.742267 0.128000 + 17 1.017044 0.128000 + 18 6.354480 0.128000 + 19 6.354480 0.128000 + 20 6.354480 0.128000 + 21 11.511199 0.000000 + 22 11.511199 0.000000 + 23 11.511200 0.000000 + 24 13.493171 0.000000 + 25 13.493171 0.000000 + 26 13.493171 0.000000 + 27 16.584168 0.000000 + 28 17.784276 0.000000 + 29 17.784276 0.000000 + 30 17.784276 0.000000 + 31 19.425618 0.000000 + 32 19.425619 0.000000 + + 8/10 kpoint (Cartesian) = 0.199025 0.199025 0.149269 (439 pws) + 1 -92.261953 0.384000 + 2 -92.261452 0.384000 + 3 -92.259492 0.384000 + 4 -92.259487 0.384000 + 5 -53.760625 0.384000 + 6 -53.760623 0.384000 + 7 -53.758684 0.384000 + 8 -53.754346 0.384000 + 9 -53.752630 0.384000 + 10 -53.752625 0.384000 + 11 -53.747664 0.384000 + 12 -53.747662 0.384000 + 13 -53.747387 0.384000 + 14 -53.746477 0.384000 + 15 -53.744149 0.384000 + 16 -53.743703 0.384000 + 17 2.104489 0.384000 + 18 3.896881 0.384000 + 19 7.393717 0.384000 + 20 7.393717 0.384000 + 21 9.153143 0.384000 + 22 9.153143 0.384000 + 23 12.552120 0.000000 + 24 14.250568 0.000000 + 25 14.469001 0.000000 + 26 14.469001 0.000000 + 27 16.223690 0.000000 + 28 16.223690 0.000000 + 29 17.817081 0.000000 + 30 18.729358 0.000000 + 31 20.305366 0.000000 + 32 20.441858 0.000000 + + 9/10 kpoint (Cartesian) = 0.149269 0.149269 0.199025 (435 pws) + 1 -92.261405 0.384000 + 2 -92.260512 0.384000 + 3 -92.260507 0.384000 + 4 -92.260332 0.384000 + 5 -53.761847 0.384000 + 6 -53.761092 0.384000 + 7 -53.761089 0.384000 + 8 -53.758610 0.384000 + 9 -53.750569 0.384000 + 10 -53.748579 0.384000 + 11 -53.748576 0.384000 + 12 -53.745954 0.384000 + 13 -53.745789 0.384000 + 14 -53.745508 0.384000 + 15 -53.745504 0.384000 + 16 -53.743626 0.384000 + 17 3.183400 0.384000 + 18 4.961906 0.384000 + 19 4.961906 0.384000 + 20 6.712708 0.384000 + 21 8.465795 0.384000 + 22 10.182298 0.384000 + 23 10.182298 0.384000 + 24 11.894603 0.000000 + 25 15.509325 0.000000 + 26 17.130294 0.000000 + 27 17.130294 0.000000 + 28 18.760626 0.000000 + 29 18.832582 0.000000 + 30 18.832582 0.000000 + 31 19.688449 0.000000 + 32 21.582890 0.000000 + + 10/10 kpoint (Cartesian) = 0.149269 0.149269 0.149269 (440 pws) + 1 -92.260774 0.128000 + 2 -92.260774 0.128000 + 3 -92.260766 0.128000 + 4 -92.260362 0.128000 + 5 -53.763913 0.128000 + 6 -53.763910 0.128000 + 7 -53.763910 0.128000 + 8 -53.762576 0.128000 + 9 -53.746073 0.128000 + 10 -53.746073 0.128000 + 11 -53.746067 0.128000 + 12 -53.745235 0.128000 + 13 -53.745232 0.128000 + 14 -53.745232 0.128000 + 15 -53.744343 0.128000 + 16 -53.744343 0.128000 + 17 4.254147 0.128000 + 18 6.015251 0.128000 + 19 6.015251 0.128000 + 20 6.015251 0.128000 + 21 7.787416 0.128000 + 22 7.787416 0.128000 + 23 7.787416 0.128000 + 24 9.514394 0.128000 + 25 19.737215 0.000000 + 26 19.737215 0.000000 + 27 19.737215 0.000000 + 28 20.640920 0.000000 + 29 20.640921 0.000000 + 30 20.640921 0.000000 + 31 22.229957 0.000000 + 32 22.229957 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.901375 -0.000000 -0.000000 + -0.000000 +0.901375 -0.000000 + -0.000000 -0.000000 +0.901375 + TOTAL-PRESSURE: +0.901375 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009796883711 +2.009796883711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009796883711 +0.000000000000 +2.009796883711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009796883711 +2.009796883711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.225075064554 + Volume (A^3)) = +64.938178665125 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019452253747 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019452253747 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019452253747 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248790117874 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248790117874 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248790117874 + DONE : SETUP UNITCELL Time : 60.445234102000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019452253747 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019452253747 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019452253747 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.520386182472 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 60.480873831000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199032094299 0.000000000000 0.000000000000 0.096000000000 + 3 0.149274070725 0.000000000000 0.000000000000 0.096000000000 + 4 0.199032094299 0.199032094299 0.000000000000 0.192000000000 + 5 0.199032094299 0.149274070725 0.000000000000 0.384000000000 + 6 0.149274070725 0.149274070725 0.000000000000 0.192000000000 + 7 0.199032094299 0.199032094299 0.199032094299 0.128000000000 + 8 0.199032094299 0.199032094299 0.149274070725 0.384000000000 + 9 0.149274070725 0.149274070725 0.199032094299 0.384000000000 + 10 0.149274070725 0.149274070725 0.149274070725 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 60.481799719000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 60.486640250000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 60.508926104000 (SEC) + + + ------------------------------------------- + RELAX CELL : 33 + RELAX IONS : 1 (in total: 33) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 33 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000671899 + Error Threshold = 0.000000000449 + + Energy Rydberg eV + E_KohnSham -553.644082709883 -7532.714188837685 + E_Harris -553.644082979490 -7532.714192505877 + E_Fermi +0.831327751537 +11.310794326434 + + PW ALGORITHM --------------- ION= 33 ELEC= 2-------------------------------- + + Density error is 0.000000279266 + Error Threshold = 0.000000001527 + + Energy Rydberg eV + E_KohnSham -553.644082508316 -7532.714186095224 + E_Harris -553.644082721755 -7532.714188999218 + E_Fermi +0.831320636218 +11.310697517549 + + PW ALGORITHM --------------- ION= 33 ELEC= 3-------------------------------- + + Density error is 0.000000012903 + Error Threshold = 0.000000000635 + + Energy Rydberg eV + E_KohnSham -553.644082581392 -7532.714187089487 + E_Harris -553.644082591865 -7532.714187231966 + E_band -143.145873822584 -1947.599529176181 + E_one_elec -336.037039526614 -4572.018476613172 + E_Hartree +137.196145825606 +1866.649326867160 + E_xc -62.653143816718 -852.439753520831 + E_Ewald -292.150003381083 -3974.904716702001 + E_demet -0.000041682584 -0.000567120643 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831308038491 +11.310526116675 + + charge density convergence is achieved + final etot is -7532.714187089487 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.262384 0.016000 + 2 -92.257514 0.016000 + 3 -92.257514 0.016000 + 4 -92.257511 0.016000 + 5 -53.761563 0.016000 + 6 -53.761563 0.016000 + 7 -53.761563 0.016000 + 8 -53.748080 0.016000 + 9 -53.748080 0.016000 + 10 -53.748080 0.016000 + 11 -53.748079 0.016000 + 12 -53.748079 0.016000 + 13 -53.748079 0.016000 + 14 -53.738762 0.016000 + 15 -53.738762 0.016000 + 16 -53.738762 0.016000 + 17 -0.078600 0.016000 + 18 8.203503 0.016000 + 19 8.203503 0.016000 + 20 8.203503 0.016000 + 21 9.582940 0.016000 + 22 9.582940 0.016000 + 23 9.582940 0.016000 + 24 16.504597 0.000000 + 25 16.504597 0.000000 + 26 16.504597 0.000000 + 27 16.839300 0.000000 + 28 16.839300 0.000000 + 29 16.839300 0.000000 + 30 16.839300 0.000000 + 31 16.839300 0.000000 + 32 16.839300 0.000000 + + 2/10 kpoint (Cartesian) = 0.199032 0.000000 0.000000 (439 pws) + 1 -92.261677 0.096000 + 2 -92.257703 0.096000 + 3 -92.256787 0.096000 + 4 -92.256785 0.096000 + 5 -53.760274 0.096000 + 6 -53.760274 0.096000 + 7 -53.759421 0.096000 + 8 -53.749365 0.096000 + 9 -53.749365 0.096000 + 10 -53.748110 0.096000 + 11 -53.748108 0.096000 + 12 -53.747189 0.096000 + 13 -53.747189 0.096000 + 14 -53.740974 0.096000 + 15 -53.739651 0.096000 + 16 -53.739651 0.096000 + 17 0.287901 0.096000 + 18 5.654950 0.096000 + 19 8.539635 0.096000 + 20 8.539635 0.096000 + 21 9.932569 0.096000 + 22 9.932569 0.096000 + 23 12.768586 0.000000 + 24 13.608000 0.000000 + 25 13.608000 0.000000 + 26 15.116083 0.000000 + 27 15.116083 0.000000 + 28 16.866818 0.000000 + 29 17.153023 0.000000 + 30 17.153023 0.000000 + 31 20.419087 0.000000 + 32 20.419087 0.000000 + + 3/10 kpoint (Cartesian) = 0.149274 0.000000 0.000000 (438 pws) + 1 -92.260258 0.096000 + 2 -92.257515 0.096000 + 3 -92.257012 0.096000 + 4 -92.257010 0.096000 + 5 -53.756900 0.096000 + 6 -53.756900 0.096000 + 7 -53.753777 0.096000 + 8 -53.752734 0.096000 + 9 -53.752734 0.096000 + 10 -53.748157 0.096000 + 11 -53.748155 0.096000 + 12 -53.746732 0.096000 + 13 -53.744858 0.096000 + 14 -53.744858 0.096000 + 15 -53.741978 0.096000 + 16 -53.741978 0.096000 + 17 1.381321 0.096000 + 18 3.183273 0.096000 + 19 9.549542 0.096000 + 20 9.549542 0.096000 + 21 10.914942 0.096000 + 22 10.914942 0.096000 + 23 11.237496 0.095993 + 24 11.237496 0.095993 + 25 12.944906 0.000000 + 26 12.944907 0.000000 + 27 17.145468 0.000000 + 28 17.949080 0.000000 + 29 18.095143 0.000000 + 30 18.095143 0.000000 + 31 19.665395 0.000000 + 32 19.665395 0.000000 + + 4/10 kpoint (Cartesian) = 0.199032 0.199032 0.000000 (440 pws) + 1 -92.262219 0.192000 + 2 -92.257565 0.192000 + 3 -92.257563 0.192000 + 4 -92.256133 0.192000 + 5 -53.759022 0.192000 + 6 -53.758812 0.192000 + 7 -53.758812 0.192000 + 8 -53.751509 0.192000 + 9 -53.748437 0.192000 + 10 -53.748436 0.192000 + 11 -53.746953 0.192000 + 12 -53.746952 0.192000 + 13 -53.746865 0.192000 + 14 -53.743981 0.192000 + 15 -53.740577 0.192000 + 16 -53.739328 0.192000 + 17 0.653358 0.192000 + 18 6.005812 0.192000 + 19 6.005812 0.192000 + 20 8.876008 0.192000 + 21 10.226915 0.192000 + 22 11.283906 0.176014 + 23 13.083777 0.000000 + 24 13.083777 0.000000 + 25 13.947425 0.000000 + 26 13.947425 0.000000 + 27 15.466154 0.000000 + 28 15.466154 0.000000 + 29 17.471664 0.000000 + 30 19.011497 0.000000 + 31 19.080487 0.000000 + 32 20.131644 0.000000 + + 5/10 kpoint (Cartesian) = 0.199032 0.149274 0.000000 (440 pws) + 1 -92.259794 0.384000 + 2 -92.258365 0.384000 + 3 -92.257424 0.384000 + 4 -92.257401 0.384000 + 5 -53.757067 0.384000 + 6 -53.755749 0.384000 + 7 -53.754784 0.384000 + 8 -53.754459 0.384000 + 9 -53.751705 0.384000 + 10 -53.749285 0.384000 + 11 -53.746458 0.384000 + 12 -53.746243 0.384000 + 13 -53.746006 0.384000 + 14 -53.744094 0.384000 + 15 -53.743004 0.384000 + 16 -53.741015 0.384000 + 17 1.743806 0.384000 + 18 3.540996 0.384000 + 19 7.052892 0.384000 + 20 8.771346 0.384000 + 21 9.886643 0.384000 + 22 11.407992 0.000000 + 23 11.575702 0.000000 + 24 13.015097 0.000000 + 25 14.316030 0.000000 + 26 14.965006 0.000000 + 27 15.871996 0.000000 + 28 16.319204 0.000000 + 29 16.657317 0.000000 + 30 17.578821 0.000000 + 31 17.990843 0.000000 + 32 21.748111 0.000000 + + 6/10 kpoint (Cartesian) = 0.149274 0.149274 0.000000 (435 pws) + 1 -92.258202 0.192000 + 2 -92.258159 0.192000 + 3 -92.258157 0.192000 + 4 -92.257336 0.192000 + 5 -53.756173 0.192000 + 6 -53.756172 0.192000 + 7 -53.756172 0.192000 + 8 -53.753302 0.192000 + 9 -53.752736 0.192000 + 10 -53.749015 0.192000 + 11 -53.749014 0.192000 + 12 -53.745691 0.192000 + 13 -53.744011 0.192000 + 14 -53.743314 0.192000 + 15 -53.743312 0.192000 + 16 -53.741132 0.192000 + 17 2.825561 0.192000 + 18 4.608805 0.192000 + 19 4.608805 0.192000 + 20 6.368872 0.192000 + 21 10.899399 0.192000 + 22 12.450883 0.000000 + 23 12.591082 0.000000 + 24 12.591082 0.000000 + 25 14.142506 0.000000 + 26 14.142506 0.000000 + 27 14.285161 0.000000 + 28 15.815637 0.000000 + 29 18.504656 0.000000 + 30 18.504656 0.000000 + 31 19.373561 0.000000 + 32 21.274092 0.000000 + + 7/10 kpoint (Cartesian) = 0.199032 0.199032 0.199032 (439 pws) + 1 -92.260696 0.128000 + 2 -92.257228 0.128000 + 3 -92.257228 0.128000 + 4 -92.257225 0.128000 + 5 -53.758664 0.128000 + 6 -53.758663 0.128000 + 7 -53.758663 0.128000 + 8 -53.749419 0.128000 + 9 -53.749419 0.128000 + 10 -53.749417 0.128000 + 11 -53.747023 0.128000 + 12 -53.746145 0.128000 + 13 -53.746144 0.128000 + 14 -53.746144 0.128000 + 15 -53.740046 0.128000 + 16 -53.740046 0.128000 + 17 1.017828 0.128000 + 18 6.355609 0.128000 + 19 6.355609 0.128000 + 20 6.355609 0.128000 + 21 11.512635 0.000000 + 22 11.512635 0.000000 + 23 11.512635 0.000000 + 24 13.494839 0.000000 + 25 13.494839 0.000000 + 26 13.494839 0.000000 + 27 16.585952 0.000000 + 28 17.786296 0.000000 + 29 17.786296 0.000000 + 30 17.786296 0.000000 + 31 19.427640 0.000000 + 32 19.427640 0.000000 + + 8/10 kpoint (Cartesian) = 0.199032 0.199032 0.149274 (439 pws) + 1 -92.259227 0.384000 + 2 -92.258725 0.384000 + 3 -92.256764 0.384000 + 4 -92.256762 0.384000 + 5 -53.758412 0.384000 + 6 -53.758411 0.384000 + 7 -53.756471 0.384000 + 8 -53.752131 0.384000 + 9 -53.750412 0.384000 + 10 -53.750410 0.384000 + 11 -53.745445 0.384000 + 12 -53.745444 0.384000 + 13 -53.745169 0.384000 + 14 -53.744258 0.384000 + 15 -53.741929 0.384000 + 16 -53.741482 0.384000 + 17 2.105347 0.384000 + 18 3.897859 0.384000 + 19 7.394896 0.384000 + 20 7.394896 0.384000 + 21 9.154476 0.384000 + 22 9.154476 0.384000 + 23 12.553644 0.000000 + 24 14.252205 0.000000 + 25 14.470671 0.000000 + 26 14.470671 0.000000 + 27 16.225646 0.000000 + 28 16.225646 0.000000 + 29 17.818964 0.000000 + 30 18.731424 0.000000 + 31 20.307511 0.000000 + 32 20.443982 0.000000 + + 9/10 kpoint (Cartesian) = 0.149274 0.149274 0.199032 (435 pws) + 1 -92.258679 0.384000 + 2 -92.257784 0.384000 + 3 -92.257782 0.384000 + 4 -92.257605 0.384000 + 5 -53.759636 0.384000 + 6 -53.758879 0.384000 + 7 -53.758878 0.384000 + 8 -53.756397 0.384000 + 9 -53.748351 0.384000 + 10 -53.746360 0.384000 + 11 -53.746359 0.384000 + 12 -53.743735 0.384000 + 13 -53.743569 0.384000 + 14 -53.743287 0.384000 + 15 -53.743286 0.384000 + 16 -53.741406 0.384000 + 17 3.184330 0.384000 + 18 4.962951 0.384000 + 19 4.962951 0.384000 + 20 6.713849 0.384000 + 21 8.467091 0.384000 + 22 10.183686 0.384000 + 23 10.183686 0.384000 + 24 11.896097 0.000000 + 25 15.511112 0.000000 + 26 17.132163 0.000000 + 27 17.132163 0.000000 + 28 18.762639 0.000000 + 29 18.834660 0.000000 + 30 18.834660 0.000000 + 31 19.690575 0.000000 + 32 21.585095 0.000000 + + 10/10 kpoint (Cartesian) = 0.149274 0.149274 0.149274 (440 pws) + 1 -92.258045 0.128000 + 2 -92.258045 0.128000 + 3 -92.258043 0.128000 + 4 -92.257636 0.128000 + 5 -53.761701 0.128000 + 6 -53.761700 0.128000 + 7 -53.761700 0.128000 + 8 -53.760365 0.128000 + 9 -53.743852 0.128000 + 10 -53.743852 0.128000 + 11 -53.743850 0.128000 + 12 -53.743013 0.128000 + 13 -53.743012 0.128000 + 14 -53.743012 0.128000 + 15 -53.742123 0.128000 + 16 -53.742123 0.128000 + 17 4.255147 0.128000 + 18 6.016351 0.128000 + 19 6.016351 0.128000 + 20 6.016351 0.128000 + 21 7.788675 0.128000 + 22 7.788675 0.128000 + 23 7.788675 0.128000 + 24 9.515749 0.128000 + 25 19.739256 0.000000 + 26 19.739256 0.000000 + 27 19.739256 0.000000 + 28 20.643095 0.000000 + 29 20.643095 0.000000 + 30 20.643095 0.000000 + 31 22.232230 0.000000 + 32 22.232230 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.595866 -0.000000 +0.000000 + -0.000000 +0.595866 -0.000000 + +0.000000 -0.000000 +0.595866 + TOTAL-PRESSURE: +0.595866 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009726126874 +2.009726126874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009726126874 +0.000000000000 +2.009726126874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009726126874 +2.009726126874 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.134814285980 + Volume (A^3)) = +64.924803413687 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019176273951 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019176273951 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019176273951 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248807201237 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248807201237 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248807201237 + DONE : SETUP UNITCELL Time : 61.925934587000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019176273951 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019176273951 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019176273951 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.519183214428 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 61.968773590000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199045760990 0.000000000000 0.000000000000 0.096000000000 + 3 0.149284320742 0.000000000000 0.000000000000 0.096000000000 + 4 0.199045760990 0.199045760990 0.000000000000 0.192000000000 + 5 0.199045760990 0.149284320742 0.000000000000 0.384000000000 + 6 0.149284320742 0.149284320742 0.000000000000 0.192000000000 + 7 0.199045760990 0.199045760990 0.199045760990 0.128000000000 + 8 0.199045760990 0.199045760990 0.149284320742 0.384000000000 + 9 0.149284320742 0.149284320742 0.199045760990 0.384000000000 + 10 0.149284320742 0.149284320742 0.149284320742 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 61.969101151000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 61.974152143000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 61.996228015000 (SEC) + + + ------------------------------------------- + RELAX CELL : 34 + RELAX IONS : 1 (in total: 34) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 34 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000001 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000002146084 + Error Threshold = 0.000000001406 + + Energy Rydberg eV + E_KohnSham -553.644082742132 -7532.714189276458 + E_Harris -553.644083600763 -7532.714200958728 + E_Fermi +0.831563619853 +11.314003479506 + + PW ALGORITHM --------------- ION= 34 ELEC= 2-------------------------------- + + Density error is 0.000000892475 + Error Threshold = 0.000000004877 + + Energy Rydberg eV + E_KohnSham -553.644082099930 -7532.714180538855 + E_Harris -553.644082779791 -7532.714189788839 + E_Fermi +0.831551090617 +11.313833010502 + + PW ALGORITHM --------------- ION= 34 ELEC= 3-------------------------------- + + Density error is 0.000000041427 + Error Threshold = 0.000000002028 + + Energy Rydberg eV + E_KohnSham -553.644082332796 -7532.714183707154 + E_Harris -553.644082366431 -7532.714184164791 + E_band -143.137999386903 -1947.492391982383 + E_one_elec -336.006168111889 -4571.598449467596 + E_Hartree +137.185906745557 +1866.510017036216 + E_xc -62.653715204338 -852.447527648226 + E_Ewald -292.170064083278 -3975.177656557731 + E_demet -0.000041678848 -0.000567069819 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831528930094 +11.313531501123 + + charge density convergence is achieved + final etot is -7532.714183707154 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.260019 0.016000 + 2 -92.255145 0.016000 + 3 -92.255145 0.016000 + 4 -92.255145 0.016000 + 5 -53.758997 0.016000 + 6 -53.758997 0.016000 + 7 -53.758997 0.016000 + 8 -53.745502 0.016000 + 9 -53.745502 0.016000 + 10 -53.745502 0.016000 + 11 -53.745502 0.016000 + 12 -53.745502 0.016000 + 13 -53.745502 0.016000 + 14 -53.736177 0.016000 + 15 -53.736177 0.016000 + 16 -53.736177 0.016000 + 17 -0.077258 0.016000 + 18 8.205777 0.016000 + 19 8.205777 0.016000 + 20 8.205777 0.016000 + 21 9.585676 0.016000 + 22 9.585676 0.016000 + 23 9.585676 0.016000 + 24 16.507466 0.000000 + 25 16.507466 0.000000 + 26 16.507466 0.000000 + 27 16.843034 0.000000 + 28 16.843034 0.000000 + 29 16.843034 0.000000 + 30 16.843034 0.000000 + 31 16.843034 0.000000 + 32 16.843034 0.000000 + + 2/10 kpoint (Cartesian) = 0.199046 0.000000 0.000000 (439 pws) + 1 -92.259312 0.096000 + 2 -92.255336 0.096000 + 3 -92.254419 0.096000 + 4 -92.254419 0.096000 + 5 -53.757707 0.096000 + 6 -53.757707 0.096000 + 7 -53.756853 0.096000 + 8 -53.746789 0.096000 + 9 -53.746789 0.096000 + 10 -53.745532 0.096000 + 11 -53.745531 0.096000 + 12 -53.744611 0.096000 + 13 -53.744611 0.096000 + 14 -53.738391 0.096000 + 15 -53.737066 0.096000 + 16 -53.737066 0.096000 + 17 0.289292 0.096000 + 18 5.657025 0.096000 + 19 8.541947 0.096000 + 20 8.541947 0.096000 + 21 9.935326 0.096000 + 22 9.935326 0.096000 + 23 12.771585 0.000000 + 24 13.610902 0.000000 + 25 13.610902 0.000000 + 26 15.119775 0.000000 + 27 15.119775 0.000000 + 28 16.869737 0.000000 + 29 17.156789 0.000000 + 30 17.156789 0.000000 + 31 20.422885 0.000000 + 32 20.422885 0.000000 + + 3/10 kpoint (Cartesian) = 0.149284 0.000000 0.000000 (438 pws) + 1 -92.257893 0.096000 + 2 -92.255151 0.096000 + 3 -92.254644 0.096000 + 4 -92.254644 0.096000 + 5 -53.754330 0.096000 + 6 -53.754330 0.096000 + 7 -53.751205 0.096000 + 8 -53.750160 0.096000 + 9 -53.750160 0.096000 + 10 -53.745579 0.096000 + 11 -53.745579 0.096000 + 12 -53.744153 0.096000 + 13 -53.742278 0.096000 + 14 -53.742278 0.096000 + 15 -53.739396 0.096000 + 16 -53.739396 0.096000 + 17 1.382859 0.096000 + 18 3.185045 0.096000 + 19 9.551971 0.096000 + 20 9.551971 0.096000 + 21 10.917637 0.096000 + 22 10.917637 0.096000 + 23 11.240121 0.095993 + 24 11.240121 0.095993 + 25 12.948563 0.000000 + 26 12.948563 0.000000 + 27 17.148965 0.000000 + 28 17.952151 0.000000 + 29 18.099002 0.000000 + 30 18.099002 0.000000 + 31 19.669408 0.000000 + 32 19.669408 0.000000 + + 4/10 kpoint (Cartesian) = 0.199046 0.199046 0.000000 (440 pws) + 1 -92.259853 0.192000 + 2 -92.255197 0.192000 + 3 -92.255196 0.192000 + 4 -92.253767 0.192000 + 5 -53.756454 0.192000 + 6 -53.756244 0.192000 + 7 -53.756244 0.192000 + 8 -53.748934 0.192000 + 9 -53.745860 0.192000 + 10 -53.745859 0.192000 + 11 -53.744374 0.192000 + 12 -53.744374 0.192000 + 13 -53.744287 0.192000 + 14 -53.741400 0.192000 + 15 -53.737994 0.192000 + 16 -53.736743 0.192000 + 17 0.654799 0.192000 + 18 6.007929 0.192000 + 19 6.007929 0.192000 + 20 8.878359 0.192000 + 21 10.229554 0.192000 + 22 11.286912 0.176013 + 23 13.086752 0.000000 + 24 13.086752 0.000000 + 25 13.950370 0.000000 + 26 13.950370 0.000000 + 27 15.469933 0.000000 + 28 15.469933 0.000000 + 29 17.475466 0.000000 + 30 19.015092 0.000000 + 31 19.084323 0.000000 + 32 20.135770 0.000000 + + 5/10 kpoint (Cartesian) = 0.199046 0.149284 0.000000 (440 pws) + 1 -92.257429 0.384000 + 2 -92.255999 0.384000 + 3 -92.255056 0.384000 + 4 -92.255034 0.384000 + 5 -53.754498 0.384000 + 6 -53.753178 0.384000 + 7 -53.752212 0.384000 + 8 -53.751887 0.384000 + 9 -53.749131 0.384000 + 10 -53.746709 0.384000 + 11 -53.743879 0.384000 + 12 -53.743665 0.384000 + 13 -53.743427 0.384000 + 14 -53.741513 0.384000 + 15 -53.740422 0.384000 + 16 -53.738432 0.384000 + 17 1.745392 0.384000 + 18 3.542814 0.384000 + 19 7.055129 0.384000 + 20 8.773748 0.384000 + 21 9.889111 0.384000 + 22 11.411077 0.000000 + 23 11.578368 0.000000 + 24 13.018106 0.000000 + 25 14.319683 0.000000 + 26 14.968081 0.000000 + 27 15.875607 0.000000 + 28 16.322730 0.000000 + 29 16.660609 0.000000 + 30 17.582680 0.000000 + 31 17.994726 0.000000 + 32 21.752056 0.000000 + + 6/10 kpoint (Cartesian) = 0.149284 0.149284 0.000000 (435 pws) + 1 -92.255837 0.192000 + 2 -92.255792 0.192000 + 3 -92.255791 0.192000 + 4 -92.254970 0.192000 + 5 -53.753602 0.192000 + 6 -53.753602 0.192000 + 7 -53.753601 0.192000 + 8 -53.750730 0.192000 + 9 -53.750162 0.192000 + 10 -53.746438 0.192000 + 11 -53.746438 0.192000 + 12 -53.743111 0.192000 + 13 -53.741430 0.192000 + 14 -53.740732 0.192000 + 15 -53.740732 0.192000 + 16 -53.738549 0.192000 + 17 2.827288 0.192000 + 18 4.610756 0.192000 + 19 4.610756 0.192000 + 20 6.371032 0.192000 + 21 10.901986 0.192000 + 22 12.454099 0.000000 + 23 12.593871 0.000000 + 24 12.593871 0.000000 + 25 14.145911 0.000000 + 26 14.145911 0.000000 + 27 14.288158 0.000000 + 28 15.819275 0.000000 + 29 18.508551 0.000000 + 30 18.508551 0.000000 + 31 19.377573 0.000000 + 32 21.278277 0.000000 + + 7/10 kpoint (Cartesian) = 0.199046 0.199046 0.199046 (439 pws) + 1 -92.258331 0.128000 + 2 -92.254860 0.128000 + 3 -92.254860 0.128000 + 4 -92.254860 0.128000 + 5 -53.756095 0.128000 + 6 -53.756095 0.128000 + 7 -53.756095 0.128000 + 8 -53.746842 0.128000 + 9 -53.746842 0.128000 + 10 -53.746842 0.128000 + 11 -53.744445 0.128000 + 12 -53.743565 0.128000 + 13 -53.743565 0.128000 + 14 -53.743565 0.128000 + 15 -53.737462 0.128000 + 16 -53.737462 0.128000 + 17 1.019317 0.128000 + 18 6.357765 0.128000 + 19 6.357765 0.128000 + 20 6.357765 0.128000 + 21 11.515394 0.000000 + 22 11.515394 0.000000 + 23 11.515394 0.000000 + 24 13.498026 0.000000 + 25 13.498026 0.000000 + 26 13.498026 0.000000 + 27 16.589385 0.000000 + 28 17.790128 0.000000 + 29 17.790128 0.000000 + 30 17.790128 0.000000 + 31 19.431533 0.000000 + 32 19.431533 0.000000 + + 8/10 kpoint (Cartesian) = 0.199046 0.199046 0.149284 (439 pws) + 1 -92.256862 0.384000 + 2 -92.256359 0.384000 + 3 -92.254397 0.384000 + 4 -92.254397 0.384000 + 5 -53.755844 0.384000 + 6 -53.755843 0.384000 + 7 -53.753901 0.384000 + 8 -53.749557 0.384000 + 9 -53.747836 0.384000 + 10 -53.747836 0.384000 + 11 -53.742865 0.384000 + 12 -53.742865 0.384000 + 13 -53.742589 0.384000 + 14 -53.741677 0.384000 + 15 -53.739346 0.384000 + 16 -53.738899 0.384000 + 17 2.106980 0.384000 + 18 3.899721 0.384000 + 19 7.397153 0.384000 + 20 7.397153 0.384000 + 21 9.157023 0.384000 + 22 9.157023 0.384000 + 23 12.556572 0.000000 + 24 14.255351 0.000000 + 25 14.473878 0.000000 + 26 14.473878 0.000000 + 27 16.229358 0.000000 + 28 16.229358 0.000000 + 29 17.822584 0.000000 + 30 18.735351 0.000000 + 31 20.311599 0.000000 + 32 20.448060 0.000000 + + 9/10 kpoint (Cartesian) = 0.149284 0.149284 0.199046 (435 pws) + 1 -92.256313 0.384000 + 2 -92.255417 0.384000 + 3 -92.255417 0.384000 + 4 -92.255239 0.384000 + 5 -53.757068 0.384000 + 6 -53.756311 0.384000 + 7 -53.756311 0.384000 + 8 -53.753827 0.384000 + 9 -53.745774 0.384000 + 10 -53.743781 0.384000 + 11 -53.743780 0.384000 + 12 -53.741154 0.384000 + 13 -53.740988 0.384000 + 14 -53.740705 0.384000 + 15 -53.740705 0.384000 + 16 -53.738823 0.384000 + 17 3.186103 0.384000 + 18 4.964944 0.384000 + 19 4.964944 0.384000 + 20 6.716031 0.384000 + 21 8.469567 0.384000 + 22 10.186344 0.384000 + 23 10.186344 0.384000 + 24 11.898964 0.000000 + 25 15.514532 0.000000 + 26 17.135747 0.000000 + 27 17.135747 0.000000 + 28 18.766490 0.000000 + 29 18.838618 0.000000 + 30 18.838618 0.000000 + 31 19.694619 0.000000 + 32 21.589328 0.000000 + + 10/10 kpoint (Cartesian) = 0.149284 0.149284 0.149284 (440 pws) + 1 -92.255678 0.128000 + 2 -92.255678 0.128000 + 3 -92.255678 0.128000 + 4 -92.255271 0.128000 + 5 -53.759135 0.128000 + 6 -53.759135 0.128000 + 7 -53.759135 0.128000 + 8 -53.757798 0.128000 + 9 -53.741270 0.128000 + 10 -53.741270 0.128000 + 11 -53.741270 0.128000 + 12 -53.740431 0.128000 + 13 -53.740431 0.128000 + 14 -53.740431 0.128000 + 15 -53.739541 0.128000 + 16 -53.739541 0.128000 + 17 4.257054 0.128000 + 18 6.018454 0.128000 + 19 6.018454 0.128000 + 20 6.018454 0.128000 + 21 7.791077 0.128000 + 22 7.791077 0.128000 + 23 7.791077 0.128000 + 24 9.518339 0.128000 + 25 19.743171 0.000000 + 26 19.743171 0.000000 + 27 19.743171 0.000000 + 28 20.647237 0.000000 + 29 20.647237 0.000000 + 30 20.647237 0.000000 + 31 22.236565 0.000000 + 32 22.236565 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +1.029557 -0.000000 +0.000000 + -0.000000 +1.029557 -0.000000 + +0.000000 -0.000000 +1.029557 + TOTAL-PRESSURE: +1.029557 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009588136975 +2.009588136975 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009588136975 +0.000000000000 +2.009588136975 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009588136975 +2.009588136975 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.271362732431 + Volume (A^3)) = +64.945037781633 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019593767421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019593767421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019593767421 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248781358978 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248781358978 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248781358978 + DONE : SETUP UNITCELL Time : 63.426387601000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019593767421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019593767421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019593767421 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.521003026275 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 63.462864046000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199025087183 0.000000000000 0.000000000000 0.096000000000 + 3 0.149268815387 0.000000000000 0.000000000000 0.096000000000 + 4 0.199025087183 0.199025087183 0.000000000000 0.192000000000 + 5 0.199025087183 0.149268815387 0.000000000000 0.384000000000 + 6 0.149268815387 0.149268815387 0.000000000000 0.192000000000 + 7 0.199025087183 0.199025087183 0.199025087183 0.128000000000 + 8 0.199025087183 0.199025087183 0.149268815387 0.384000000000 + 9 0.149268815387 0.149268815387 0.199025087183 0.384000000000 + 10 0.149268815387 0.149268815387 0.149268815387 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 63.463051454000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 63.467797429000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 63.489894405000 (SEC) + + + ------------------------------------------- + RELAX CELL : 35 + RELAX IONS : 1 (in total: 35) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 35 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000001 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000004358869 + Error Threshold = 0.000000002825 + + Energy Rydberg eV + E_KohnSham -553.644083470616 -7532.714199187991 + E_Harris -553.644085208457 -7532.714222832527 + E_Fermi +0.831156031941 +11.308457961464 + + PW ALGORITHM --------------- ION= 35 ELEC= 2-------------------------------- + + Density error is 0.000001812248 + Error Threshold = 0.000000009907 + + Energy Rydberg eV + E_KohnSham -553.644082172171 -7532.714181521738 + E_Harris -553.644083547051 -7532.714200227948 + E_Fermi +0.831173558623 +11.308696424206 + + PW ALGORITHM --------------- ION= 35 ELEC= 3-------------------------------- + + Density error is 0.000000083615 + Error Threshold = 0.000000004119 + + Energy Rydberg eV + E_KohnSham -553.644082642006 -7532.714187914173 + E_Harris -553.644082709943 -7532.714188838504 + E_band -143.144753672730 -1947.584288755554 + E_one_elec -336.051253878565 -4572.211872793087 + E_Hartree +137.199459143265 +1866.694406866600 + E_xc -62.652528264132 -852.431378498241 + E_Ewald -292.139717958593 -3974.764776349790 + E_demet -0.000041683981 -0.000567139654 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831204471668 +11.309117017768 + + charge density convergence is achieved + final etot is -7532.714187914173 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.260635 0.016000 + 2 -92.255766 0.016000 + 3 -92.255765 0.016000 + 4 -92.255765 0.016000 + 5 -53.760984 0.016000 + 6 -53.760984 0.016000 + 7 -53.760984 0.016000 + 8 -53.747505 0.016000 + 9 -53.747505 0.016000 + 10 -53.747505 0.016000 + 11 -53.747505 0.016000 + 12 -53.747505 0.016000 + 13 -53.747505 0.016000 + 14 -53.738191 0.016000 + 15 -53.738191 0.016000 + 16 -53.738191 0.016000 + 17 -0.079217 0.016000 + 18 8.202416 0.016000 + 19 8.202416 0.016000 + 20 8.202416 0.016000 + 21 9.581630 0.016000 + 22 9.581630 0.016000 + 23 9.581630 0.016000 + 24 16.503108 0.000000 + 25 16.503108 0.000000 + 26 16.503108 0.000000 + 27 16.837545 0.000000 + 28 16.837545 0.000000 + 29 16.837545 0.000000 + 30 16.837545 0.000000 + 31 16.837545 0.000000 + 32 16.837545 0.000000 + + 2/10 kpoint (Cartesian) = 0.199025 0.000000 0.000000 (439 pws) + 1 -92.259928 0.096000 + 2 -92.255955 0.096000 + 3 -92.255038 0.096000 + 4 -92.255038 0.096000 + 5 -53.759696 0.096000 + 6 -53.759696 0.096000 + 7 -53.758843 0.096000 + 8 -53.748791 0.096000 + 9 -53.748791 0.096000 + 10 -53.747535 0.096000 + 11 -53.747535 0.096000 + 12 -53.746615 0.096000 + 13 -53.746615 0.096000 + 14 -53.740402 0.096000 + 15 -53.739079 0.096000 + 16 -53.739079 0.096000 + 17 0.287260 0.096000 + 18 5.653969 0.096000 + 19 8.538528 0.096000 + 20 8.538528 0.096000 + 21 9.931246 0.096000 + 22 9.931246 0.096000 + 23 12.767135 0.000000 + 24 13.606580 0.000000 + 25 13.606580 0.000000 + 26 15.114360 0.000000 + 27 15.114360 0.000000 + 28 16.865303 0.000000 + 29 17.151252 0.000000 + 30 17.151252 0.000000 + 31 20.417218 0.000000 + 32 20.417218 0.000000 + + 3/10 kpoint (Cartesian) = 0.149269 0.000000 0.000000 (438 pws) + 1 -92.258510 0.096000 + 2 -92.255766 0.096000 + 3 -92.255263 0.096000 + 4 -92.255263 0.096000 + 5 -53.756323 0.096000 + 6 -53.756323 0.096000 + 7 -53.753201 0.096000 + 8 -53.752158 0.096000 + 9 -53.752158 0.096000 + 10 -53.747582 0.096000 + 11 -53.747582 0.096000 + 12 -53.746158 0.096000 + 13 -53.744284 0.096000 + 14 -53.744284 0.096000 + 15 -53.741406 0.096000 + 16 -53.741406 0.096000 + 17 1.380609 0.096000 + 18 3.182445 0.096000 + 19 9.548373 0.096000 + 20 9.548373 0.096000 + 21 10.913618 0.096000 + 22 10.913618 0.096000 + 23 11.236223 0.095993 + 24 11.236223 0.095993 + 25 12.943235 0.000000 + 26 12.943235 0.000000 + 27 17.143757 0.000000 + 28 17.947490 0.000000 + 29 18.093320 0.000000 + 30 18.093320 0.000000 + 31 19.663487 0.000000 + 32 19.663487 0.000000 + + 4/10 kpoint (Cartesian) = 0.199025 0.199025 0.000000 (440 pws) + 1 -92.260471 0.192000 + 2 -92.255816 0.192000 + 3 -92.255816 0.192000 + 4 -92.254384 0.192000 + 5 -53.758445 0.192000 + 6 -53.758235 0.192000 + 7 -53.758235 0.192000 + 8 -53.750933 0.192000 + 9 -53.747862 0.192000 + 10 -53.747862 0.192000 + 11 -53.746378 0.192000 + 12 -53.746378 0.192000 + 13 -53.746292 0.192000 + 14 -53.743408 0.192000 + 15 -53.740005 0.192000 + 16 -53.738756 0.192000 + 17 0.652693 0.192000 + 18 6.004810 0.192000 + 19 6.004810 0.192000 + 20 8.874881 0.192000 + 21 10.225626 0.192000 + 22 11.282497 0.176014 + 23 13.082326 0.000000 + 24 13.082326 0.000000 + 25 13.945983 0.000000 + 26 13.945983 0.000000 + 27 15.464398 0.000000 + 28 15.464398 0.000000 + 29 17.469873 0.000000 + 30 19.009727 0.000000 + 31 19.078610 0.000000 + 32 20.129678 0.000000 + + 5/10 kpoint (Cartesian) = 0.199025 0.149269 0.000000 (440 pws) + 1 -92.258046 0.384000 + 2 -92.256617 0.384000 + 3 -92.255676 0.384000 + 4 -92.255653 0.384000 + 5 -53.756490 0.384000 + 6 -53.755172 0.384000 + 7 -53.754208 0.384000 + 8 -53.753882 0.384000 + 9 -53.751130 0.384000 + 10 -53.748710 0.384000 + 11 -53.745884 0.384000 + 12 -53.745670 0.384000 + 13 -53.745432 0.384000 + 14 -53.743521 0.384000 + 15 -53.742431 0.384000 + 16 -53.740443 0.384000 + 17 1.743070 0.384000 + 18 3.540145 0.384000 + 19 7.051828 0.384000 + 20 8.770189 0.384000 + 21 9.885453 0.384000 + 22 11.406533 0.000000 + 23 11.574407 0.000000 + 24 13.013629 0.000000 + 25 14.314341 0.000000 + 26 14.963498 0.000000 + 27 15.870286 0.000000 + 28 16.317504 0.000000 + 29 16.655699 0.000000 + 30 17.576994 0.000000 + 31 17.988997 0.000000 + 32 21.746163 0.000000 + + 6/10 kpoint (Cartesian) = 0.149269 0.149269 0.000000 (435 pws) + 1 -92.256453 0.192000 + 2 -92.256410 0.192000 + 3 -92.256410 0.192000 + 4 -92.255588 0.192000 + 5 -53.755596 0.192000 + 6 -53.755596 0.192000 + 7 -53.755595 0.192000 + 8 -53.752727 0.192000 + 9 -53.752160 0.192000 + 10 -53.748440 0.192000 + 11 -53.748440 0.192000 + 12 -53.745117 0.192000 + 13 -53.743438 0.192000 + 14 -53.742741 0.192000 + 15 -53.742740 0.192000 + 16 -53.740560 0.192000 + 17 2.824756 0.192000 + 18 4.607887 0.192000 + 19 4.607887 0.192000 + 20 6.367847 0.192000 + 21 10.898146 0.192000 + 22 12.449360 0.000000 + 23 12.589723 0.000000 + 24 12.589723 0.000000 + 25 14.140888 0.000000 + 26 14.140888 0.000000 + 27 14.283694 0.000000 + 28 15.813910 0.000000 + 29 18.502797 0.000000 + 30 18.502797 0.000000 + 31 19.371659 0.000000 + 32 21.272053 0.000000 + + 7/10 kpoint (Cartesian) = 0.199025 0.199025 0.199025 (439 pws) + 1 -92.258948 0.128000 + 2 -92.255479 0.128000 + 3 -92.255479 0.128000 + 4 -92.255479 0.128000 + 5 -53.758086 0.128000 + 6 -53.758086 0.128000 + 7 -53.758086 0.128000 + 8 -53.748844 0.128000 + 9 -53.748844 0.128000 + 10 -53.748844 0.128000 + 11 -53.746449 0.128000 + 12 -53.745571 0.128000 + 13 -53.745571 0.128000 + 14 -53.745571 0.128000 + 15 -53.739474 0.128000 + 16 -53.739474 0.128000 + 17 1.017139 0.128000 + 18 6.354586 0.128000 + 19 6.354586 0.128000 + 20 6.354586 0.128000 + 21 11.511300 0.000000 + 22 11.511300 0.000000 + 23 11.511300 0.000000 + 24 13.493313 0.000000 + 25 13.493313 0.000000 + 26 13.493313 0.000000 + 27 16.584286 0.000000 + 28 17.784488 0.000000 + 29 17.784488 0.000000 + 30 17.784488 0.000000 + 31 19.425738 0.000000 + 32 19.425738 0.000000 + + 8/10 kpoint (Cartesian) = 0.199025 0.199025 0.149269 (439 pws) + 1 -92.257479 0.384000 + 2 -92.256977 0.384000 + 3 -92.255014 0.384000 + 4 -92.255014 0.384000 + 5 -53.757835 0.384000 + 6 -53.757835 0.384000 + 7 -53.755894 0.384000 + 8 -53.751555 0.384000 + 9 -53.749836 0.384000 + 10 -53.749836 0.384000 + 11 -53.744871 0.384000 + 12 -53.744871 0.384000 + 13 -53.744595 0.384000 + 14 -53.743685 0.384000 + 15 -53.741356 0.384000 + 16 -53.740910 0.384000 + 17 2.104588 0.384000 + 18 3.896985 0.384000 + 19 7.393817 0.384000 + 20 7.393817 0.384000 + 21 9.153263 0.384000 + 22 9.153263 0.384000 + 23 12.552232 0.000000 + 24 14.250684 0.000000 + 25 14.469116 0.000000 + 26 14.469116 0.000000 + 27 16.223897 0.000000 + 28 16.223898 0.000000 + 29 17.817201 0.000000 + 30 18.729564 0.000000 + 31 20.305563 0.000000 + 32 20.442003 0.000000 + + 9/10 kpoint (Cartesian) = 0.149269 0.149269 0.199025 (435 pws) + 1 -92.256931 0.384000 + 2 -92.256034 0.384000 + 3 -92.256034 0.384000 + 4 -92.255857 0.384000 + 5 -53.759058 0.384000 + 6 -53.758302 0.384000 + 7 -53.758301 0.384000 + 8 -53.755821 0.384000 + 9 -53.747777 0.384000 + 10 -53.745786 0.384000 + 11 -53.745786 0.384000 + 12 -53.743162 0.384000 + 13 -53.742996 0.384000 + 14 -53.742714 0.384000 + 15 -53.742714 0.384000 + 16 -53.740833 0.384000 + 17 3.183502 0.384000 + 18 4.962011 0.384000 + 19 4.962011 0.384000 + 20 6.712809 0.384000 + 21 8.465917 0.384000 + 22 10.182414 0.384000 + 23 10.182414 0.384000 + 24 11.894719 0.000000 + 25 15.509467 0.000000 + 26 17.130430 0.000000 + 27 17.130430 0.000000 + 28 18.760789 0.000000 + 29 18.832774 0.000000 + 30 18.832774 0.000000 + 31 19.688656 0.000000 + 32 21.583035 0.000000 + + 10/10 kpoint (Cartesian) = 0.149269 0.149269 0.149269 (440 pws) + 1 -92.256296 0.128000 + 2 -92.256296 0.128000 + 3 -92.256296 0.128000 + 4 -92.255887 0.128000 + 5 -53.761122 0.128000 + 6 -53.761122 0.128000 + 7 -53.761122 0.128000 + 8 -53.759787 0.128000 + 9 -53.743278 0.128000 + 10 -53.743278 0.128000 + 11 -53.743278 0.128000 + 12 -53.742440 0.128000 + 13 -53.742440 0.128000 + 14 -53.742440 0.128000 + 15 -53.741550 0.128000 + 16 -53.741550 0.128000 + 17 4.254251 0.128000 + 18 6.015353 0.128000 + 19 6.015353 0.128000 + 20 6.015353 0.128000 + 21 7.787538 0.128000 + 22 7.787538 0.128000 + 23 7.787538 0.128000 + 24 9.514513 0.128000 + 25 19.737360 0.000000 + 26 19.737360 0.000000 + 27 19.737360 0.000000 + 28 20.641122 0.000000 + 29 20.641122 0.000000 + 30 20.641122 0.000000 + 31 22.230161 0.000000 + 32 22.230161 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.567604 +0.000000 -0.000000 + +0.000000 -0.567604 -0.000000 + -0.000000 -0.000000 -0.567604 + TOTAL-PRESSURE: -0.567604 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009796883711 +2.009796883711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009796883711 +0.000000000000 +2.009796883711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009796883711 +2.009796883711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.266148301683 + Volume (A^3)) = +64.944265083641 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019577826022 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019577826022 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019577826022 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248782345630 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248782345630 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248782345630 + DONE : SETUP UNITCELL Time : 64.896646817000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019577826022 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019577826022 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019577826022 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.520933539326 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 64.933186452000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199025876504 0.000000000000 0.000000000000 0.096000000000 + 3 0.149269407378 0.000000000000 0.000000000000 0.096000000000 + 4 0.199025876504 0.199025876504 0.000000000000 0.192000000000 + 5 0.199025876504 0.149269407378 0.000000000000 0.384000000000 + 6 0.149269407378 0.149269407378 0.000000000000 0.192000000000 + 7 0.199025876504 0.199025876504 0.199025876504 0.128000000000 + 8 0.199025876504 0.199025876504 0.149269407378 0.384000000000 + 9 0.149269407378 0.149269407378 0.199025876504 0.384000000000 + 10 0.149269407378 0.149269407378 0.149269407378 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 64.933407624000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 64.938170587000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 64.960244058000 (SEC) + + + ------------------------------------------- + RELAX CELL : 36 + RELAX IONS : 1 (in total: 36) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 36 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000000602 + Error Threshold = 0.000000000001 + + Energy Rydberg eV + E_KohnSham -553.644082655063 -7532.714188091831 + E_Harris -553.644082655528 -7532.714188098151 + E_band -143.148796812833 -1947.639298498772 + E_one_elec -336.050869638898 -4572.206644944217 + E_Hartree +137.200544660705 +1866.709176089071 + E_xc -62.652839425764 -852.435612069441 + E_Ewald -292.140876566810 -3974.780540023299 + E_demet -0.000041684296 -0.000567143945 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831208370849 +11.309170068839 + + charge density convergence is achieved + final etot is -7532.714188091831 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.263050 0.016000 + 2 -92.258181 0.016000 + 3 -92.258180 0.016000 + 4 -92.258180 0.016000 + 5 -53.762496 0.016000 + 6 -53.762496 0.016000 + 7 -53.762496 0.016000 + 8 -53.749019 0.016000 + 9 -53.749019 0.016000 + 10 -53.749019 0.016000 + 11 -53.749018 0.016000 + 12 -53.749018 0.016000 + 13 -53.749018 0.016000 + 14 -53.739704 0.016000 + 15 -53.739704 0.016000 + 16 -53.739704 0.016000 + 17 -0.079205 0.016000 + 18 8.202474 0.016000 + 19 8.202474 0.016000 + 20 8.202474 0.016000 + 21 9.581703 0.016000 + 22 9.581703 0.016000 + 23 9.581703 0.016000 + 24 16.503284 0.000000 + 25 16.503284 0.000000 + 26 16.503284 0.000000 + 27 16.837615 0.000000 + 28 16.837615 0.000000 + 29 16.837615 0.000000 + 30 16.837616 0.000000 + 31 16.837616 0.000000 + 32 16.837616 0.000000 + + 2/10 kpoint (Cartesian) = 0.199026 0.000000 0.000000 (439 pws) + 1 -92.262342 0.096000 + 2 -92.258370 0.096000 + 3 -92.257453 0.096000 + 4 -92.257452 0.096000 + 5 -53.761208 0.096000 + 6 -53.761208 0.096000 + 7 -53.760355 0.096000 + 8 -53.750304 0.096000 + 9 -53.750304 0.096000 + 10 -53.749048 0.096000 + 11 -53.749047 0.096000 + 12 -53.748128 0.096000 + 13 -53.748128 0.096000 + 14 -53.741916 0.096000 + 15 -53.740592 0.096000 + 16 -53.740592 0.096000 + 17 0.287273 0.096000 + 18 5.654013 0.096000 + 19 8.538589 0.096000 + 20 8.538589 0.096000 + 21 9.931323 0.096000 + 22 9.931323 0.096000 + 23 12.767229 0.000000 + 24 13.606684 0.000000 + 25 13.606684 0.000000 + 26 15.114419 0.000000 + 27 15.114419 0.000000 + 28 16.865482 0.000000 + 29 17.151325 0.000000 + 30 17.151325 0.000000 + 31 20.417363 0.000000 + 32 20.417363 0.000000 + + 3/10 kpoint (Cartesian) = 0.149269 0.000000 0.000000 (438 pws) + 1 -92.260924 0.096000 + 2 -92.258181 0.096000 + 3 -92.257678 0.096000 + 4 -92.257677 0.096000 + 5 -53.757836 0.096000 + 6 -53.757836 0.096000 + 7 -53.754714 0.096000 + 8 -53.753671 0.096000 + 9 -53.753671 0.096000 + 10 -53.749095 0.096000 + 11 -53.749094 0.096000 + 12 -53.747671 0.096000 + 13 -53.745797 0.096000 + 14 -53.745797 0.096000 + 15 -53.742919 0.096000 + 16 -53.742919 0.096000 + 17 1.380628 0.096000 + 18 3.182474 0.096000 + 19 9.548443 0.096000 + 20 9.548443 0.096000 + 21 10.913720 0.096000 + 22 10.913720 0.096000 + 23 11.236306 0.095993 + 24 11.236306 0.095993 + 25 12.943263 0.000000 + 26 12.943263 0.000000 + 27 17.143882 0.000000 + 28 17.947675 0.000000 + 29 18.093402 0.000000 + 30 18.093402 0.000000 + 31 19.663583 0.000000 + 32 19.663583 0.000000 + + 4/10 kpoint (Cartesian) = 0.199026 0.199026 0.000000 (440 pws) + 1 -92.262886 0.192000 + 2 -92.258231 0.192000 + 3 -92.258230 0.192000 + 4 -92.256799 0.192000 + 5 -53.759957 0.192000 + 6 -53.759747 0.192000 + 7 -53.759746 0.192000 + 8 -53.752446 0.192000 + 9 -53.749376 0.192000 + 10 -53.749375 0.192000 + 11 -53.747891 0.192000 + 12 -53.747891 0.192000 + 13 -53.747804 0.192000 + 14 -53.744921 0.192000 + 15 -53.741519 0.192000 + 16 -53.740269 0.192000 + 17 0.652708 0.192000 + 18 6.004856 0.192000 + 19 6.004856 0.192000 + 20 8.874944 0.192000 + 21 10.225720 0.192000 + 22 11.282550 0.176015 + 23 13.082429 0.000000 + 24 13.082429 0.000000 + 25 13.946089 0.000000 + 26 13.946089 0.000000 + 27 15.464453 0.000000 + 28 15.464453 0.000000 + 29 17.469949 0.000000 + 30 19.009865 0.000000 + 31 19.078748 0.000000 + 32 20.129780 0.000000 + + 5/10 kpoint (Cartesian) = 0.199026 0.149269 0.000000 (440 pws) + 1 -92.260460 0.384000 + 2 -92.259031 0.384000 + 3 -92.258090 0.384000 + 4 -92.258068 0.384000 + 5 -53.758002 0.384000 + 6 -53.756684 0.384000 + 7 -53.755720 0.384000 + 8 -53.755395 0.384000 + 9 -53.752643 0.384000 + 10 -53.750223 0.384000 + 11 -53.747397 0.384000 + 12 -53.747183 0.384000 + 13 -53.746945 0.384000 + 14 -53.745034 0.384000 + 15 -53.743944 0.384000 + 16 -53.741956 0.384000 + 17 1.743091 0.384000 + 18 3.540176 0.384000 + 19 7.051881 0.384000 + 20 8.770258 0.384000 + 21 9.885525 0.384000 + 22 11.406599 0.000000 + 23 11.574493 0.000000 + 24 13.013734 0.000000 + 25 14.314386 0.000000 + 26 14.963611 0.000000 + 27 15.870366 0.000000 + 28 16.317610 0.000000 + 29 16.655822 0.000000 + 30 17.577079 0.000000 + 31 17.989089 0.000000 + 32 21.746319 0.000000 + + 6/10 kpoint (Cartesian) = 0.149269 0.149269 0.000000 (435 pws) + 1 -92.258867 0.192000 + 2 -92.258825 0.192000 + 3 -92.258824 0.192000 + 4 -92.258003 0.192000 + 5 -53.757109 0.192000 + 6 -53.757108 0.192000 + 7 -53.757107 0.192000 + 8 -53.754239 0.192000 + 9 -53.753673 0.192000 + 10 -53.749953 0.192000 + 11 -53.749952 0.192000 + 12 -53.746630 0.192000 + 13 -53.744951 0.192000 + 14 -53.744254 0.192000 + 15 -53.744253 0.192000 + 16 -53.742073 0.192000 + 17 2.824782 0.192000 + 18 4.607925 0.192000 + 19 4.607925 0.192000 + 20 6.367896 0.192000 + 21 10.898226 0.192000 + 22 12.449432 0.000000 + 23 12.589817 0.000000 + 24 12.589818 0.000000 + 25 14.140968 0.000000 + 26 14.140969 0.000000 + 27 14.283801 0.000000 + 28 15.813994 0.000000 + 29 18.502896 0.000000 + 30 18.502896 0.000000 + 31 19.371749 0.000000 + 32 21.272197 0.000000 + + 7/10 kpoint (Cartesian) = 0.199026 0.199026 0.199026 (439 pws) + 1 -92.261362 0.128000 + 2 -92.257894 0.128000 + 3 -92.257893 0.128000 + 4 -92.257893 0.128000 + 5 -53.759598 0.128000 + 6 -53.759598 0.128000 + 7 -53.759598 0.128000 + 8 -53.750357 0.128000 + 9 -53.750356 0.128000 + 10 -53.750356 0.128000 + 11 -53.747962 0.128000 + 12 -53.747084 0.128000 + 13 -53.747084 0.128000 + 14 -53.747083 0.128000 + 15 -53.740988 0.128000 + 16 -53.740988 0.128000 + 17 1.017156 0.128000 + 18 6.354634 0.128000 + 19 6.354634 0.128000 + 20 6.354634 0.128000 + 21 11.511385 0.000000 + 22 11.511385 0.000000 + 23 11.511385 0.000000 + 24 13.493398 0.000000 + 25 13.493398 0.000000 + 26 13.493398 0.000000 + 27 16.584397 0.000000 + 28 17.784566 0.000000 + 29 17.784566 0.000000 + 30 17.784567 0.000000 + 31 19.425875 0.000000 + 32 19.425875 0.000000 + + 8/10 kpoint (Cartesian) = 0.199026 0.199026 0.149269 (439 pws) + 1 -92.259893 0.384000 + 2 -92.259392 0.384000 + 3 -92.257429 0.384000 + 4 -92.257429 0.384000 + 5 -53.759347 0.384000 + 6 -53.759346 0.384000 + 7 -53.757406 0.384000 + 8 -53.753068 0.384000 + 9 -53.751349 0.384000 + 10 -53.751348 0.384000 + 11 -53.746384 0.384000 + 12 -53.746384 0.384000 + 13 -53.746108 0.384000 + 14 -53.745198 0.384000 + 15 -53.742869 0.384000 + 16 -53.742423 0.384000 + 17 2.104611 0.384000 + 18 3.897018 0.384000 + 19 7.393875 0.384000 + 20 7.393875 0.384000 + 21 9.153324 0.384000 + 22 9.153324 0.384000 + 23 12.552319 0.000000 + 24 14.250781 0.000000 + 25 14.469219 0.000000 + 26 14.469219 0.000000 + 27 16.223972 0.000000 + 28 16.223972 0.000000 + 29 17.817324 0.000000 + 30 18.729651 0.000000 + 31 20.305663 0.000000 + 32 20.442135 0.000000 + + 9/10 kpoint (Cartesian) = 0.149269 0.149269 0.199026 (435 pws) + 1 -92.259345 0.384000 + 2 -92.258449 0.384000 + 3 -92.258449 0.384000 + 4 -92.258271 0.384000 + 5 -53.760570 0.384000 + 6 -53.759814 0.384000 + 7 -53.759813 0.384000 + 8 -53.757333 0.384000 + 9 -53.749290 0.384000 + 10 -53.747299 0.384000 + 11 -53.747298 0.384000 + 12 -53.744675 0.384000 + 13 -53.744509 0.384000 + 14 -53.744227 0.384000 + 15 -53.744226 0.384000 + 16 -53.742347 0.384000 + 17 3.183530 0.384000 + 18 4.962051 0.384000 + 19 4.962051 0.384000 + 20 6.712862 0.384000 + 21 8.465973 0.384000 + 22 10.182484 0.384000 + 23 10.182484 0.384000 + 24 11.894800 0.000000 + 25 15.509565 0.000000 + 26 17.130541 0.000000 + 27 17.130541 0.000000 + 28 18.760897 0.000000 + 29 18.832871 0.000000 + 30 18.832871 0.000000 + 31 19.688748 0.000000 + 32 21.583177 0.000000 + + 10/10 kpoint (Cartesian) = 0.149269 0.149269 0.149269 (440 pws) + 1 -92.258712 0.128000 + 2 -92.258710 0.128000 + 3 -92.258710 0.128000 + 4 -92.258302 0.128000 + 5 -53.762634 0.128000 + 6 -53.762634 0.128000 + 7 -53.762634 0.128000 + 8 -53.761299 0.128000 + 9 -53.744792 0.128000 + 10 -53.744791 0.128000 + 11 -53.744791 0.128000 + 12 -53.743953 0.128000 + 13 -53.743953 0.128000 + 14 -53.743953 0.128000 + 15 -53.743064 0.128000 + 16 -53.743064 0.128000 + 17 4.254286 0.128000 + 18 6.015401 0.128000 + 19 6.015401 0.128000 + 20 6.015401 0.128000 + 21 7.787590 0.128000 + 22 7.787590 0.128000 + 23 7.787590 0.128000 + 24 9.514577 0.128000 + 25 19.737483 0.000000 + 26 19.737483 0.000000 + 27 19.737483 0.000000 + 28 20.641223 0.000000 + 29 20.641223 0.000000 + 30 20.641223 0.000000 + 31 22.230271 0.000000 + 32 22.230271 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.269418 +0.000000 -0.000000 + +0.000000 +0.269418 -0.000000 + -0.000000 -0.000000 +0.269418 + TOTAL-PRESSURE: +0.269418 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009788913011 +2.009788913011 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009788913011 +0.000000000000 +2.009788913011 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009788913011 +2.009788913011 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.267869130940 + Volume (A^3)) = +64.944520083923 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019583086903 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019583086903 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019583086903 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248782020021 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248782020021 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248782020021 + DONE : SETUP UNITCELL Time : 65.711021965000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019583086903 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019583086903 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019583086903 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.520956470974 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 65.747131357000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199025616016 0.000000000000 0.000000000000 0.096000000000 + 3 0.149269212012 0.000000000000 0.000000000000 0.096000000000 + 4 0.199025616016 0.199025616016 0.000000000000 0.192000000000 + 5 0.199025616016 0.149269212012 0.000000000000 0.384000000000 + 6 0.149269212012 0.149269212012 0.000000000000 0.192000000000 + 7 0.199025616016 0.199025616016 0.199025616016 0.128000000000 + 8 0.199025616016 0.199025616016 0.149269212012 0.384000000000 + 9 0.149269212012 0.149269212012 0.199025616016 0.384000000000 + 10 0.149269212012 0.149269212012 0.149269212012 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 65.747634248000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 65.752402336000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 65.774438097000 (SEC) + + + ------------------------------------------- + RELAX CELL : 37 + RELAX IONS : 1 (in total: 37) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 37 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000000380 + Error Threshold = 0.000000000000 + + Energy Rydberg eV + E_KohnSham -553.644082657461 -7532.714188124451 + E_Harris -553.644082657751 -7532.714188128395 + E_band -143.148816912270 -1947.639571965634 + E_one_elec -336.051434886289 -4572.214335529519 + E_Hartree +137.200713190677 +1866.711469056962 + E_xc -62.652825068346 -852.435416726749 + E_Ewald -292.140494209155 -3974.775337780511 + E_demet -0.000041684347 -0.000567144632 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831204952706 +11.309123562626 + + charge density convergence is achieved + final etot is -7532.714188124451 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.263061 0.016000 + 2 -92.258192 0.016000 + 3 -92.258192 0.016000 + 4 -92.258190 0.016000 + 5 -53.762487 0.016000 + 6 -53.762487 0.016000 + 7 -53.762487 0.016000 + 8 -53.749009 0.016000 + 9 -53.749009 0.016000 + 10 -53.749009 0.016000 + 11 -53.749008 0.016000 + 12 -53.749008 0.016000 + 13 -53.749008 0.016000 + 14 -53.739695 0.016000 + 15 -53.739695 0.016000 + 16 -53.739695 0.016000 + 17 -0.079224 0.016000 + 18 8.202439 0.016000 + 19 8.202439 0.016000 + 20 8.202439 0.016000 + 21 9.581658 0.016000 + 22 9.581658 0.016000 + 23 9.581658 0.016000 + 24 16.503237 0.000000 + 25 16.503237 0.000000 + 26 16.503237 0.000000 + 27 16.837555 0.000000 + 28 16.837555 0.000000 + 29 16.837555 0.000000 + 30 16.837556 0.000000 + 31 16.837556 0.000000 + 32 16.837556 0.000000 + + 2/10 kpoint (Cartesian) = 0.199026 0.000000 0.000000 (439 pws) + 1 -92.262353 0.096000 + 2 -92.258381 0.096000 + 3 -92.257464 0.096000 + 4 -92.257463 0.096000 + 5 -53.761198 0.096000 + 6 -53.761198 0.096000 + 7 -53.760345 0.096000 + 8 -53.750294 0.096000 + 9 -53.750294 0.096000 + 10 -53.749039 0.096000 + 11 -53.749038 0.096000 + 12 -53.748118 0.096000 + 13 -53.748118 0.096000 + 14 -53.741906 0.096000 + 15 -53.740583 0.096000 + 16 -53.740583 0.096000 + 17 0.287254 0.096000 + 18 5.653981 0.096000 + 19 8.538552 0.096000 + 20 8.538552 0.096000 + 21 9.931277 0.096000 + 22 9.931277 0.096000 + 23 12.767179 0.000000 + 24 13.606637 0.000000 + 25 13.606637 0.000000 + 26 15.114360 0.000000 + 27 15.114360 0.000000 + 28 16.865433 0.000000 + 29 17.151265 0.000000 + 30 17.151265 0.000000 + 31 20.417301 0.000000 + 32 20.417301 0.000000 + + 3/10 kpoint (Cartesian) = 0.149269 0.000000 0.000000 (438 pws) + 1 -92.260935 0.096000 + 2 -92.258192 0.096000 + 3 -92.257689 0.096000 + 4 -92.257688 0.096000 + 5 -53.757826 0.096000 + 6 -53.757826 0.096000 + 7 -53.754704 0.096000 + 8 -53.753661 0.096000 + 9 -53.753661 0.096000 + 10 -53.749086 0.096000 + 11 -53.749085 0.096000 + 12 -53.747661 0.096000 + 13 -53.745788 0.096000 + 14 -53.745788 0.096000 + 15 -53.742910 0.096000 + 16 -53.742910 0.096000 + 17 1.380605 0.096000 + 18 3.182447 0.096000 + 19 9.548405 0.096000 + 20 9.548405 0.096000 + 21 10.913674 0.096000 + 22 10.913674 0.096000 + 23 11.236265 0.095993 + 24 11.236265 0.095993 + 25 12.943206 0.000000 + 26 12.943206 0.000000 + 27 17.143824 0.000000 + 28 17.947624 0.000000 + 29 18.093340 0.000000 + 30 18.093340 0.000000 + 31 19.663518 0.000000 + 32 19.663518 0.000000 + + 4/10 kpoint (Cartesian) = 0.199026 0.199026 0.000000 (440 pws) + 1 -92.262897 0.192000 + 2 -92.258242 0.192000 + 3 -92.258241 0.192000 + 4 -92.256810 0.192000 + 5 -53.759947 0.192000 + 6 -53.759737 0.192000 + 7 -53.759737 0.192000 + 8 -53.752436 0.192000 + 9 -53.749366 0.192000 + 10 -53.749365 0.192000 + 11 -53.747882 0.192000 + 12 -53.747882 0.192000 + 13 -53.747795 0.192000 + 14 -53.744911 0.192000 + 15 -53.741509 0.192000 + 16 -53.740260 0.192000 + 17 0.652688 0.192000 + 18 6.004823 0.192000 + 19 6.004823 0.192000 + 20 8.874908 0.192000 + 21 10.225675 0.192000 + 22 11.282503 0.176015 + 23 13.082379 0.000000 + 24 13.082379 0.000000 + 25 13.946041 0.000000 + 26 13.946041 0.000000 + 27 15.464393 0.000000 + 28 15.464393 0.000000 + 29 17.469888 0.000000 + 30 19.009806 0.000000 + 31 19.078684 0.000000 + 32 20.129713 0.000000 + + 5/10 kpoint (Cartesian) = 0.199026 0.149269 0.000000 (440 pws) + 1 -92.260471 0.384000 + 2 -92.259042 0.384000 + 3 -92.258101 0.384000 + 4 -92.258079 0.384000 + 5 -53.757993 0.384000 + 6 -53.756675 0.384000 + 7 -53.755711 0.384000 + 8 -53.755385 0.384000 + 9 -53.752633 0.384000 + 10 -53.750214 0.384000 + 11 -53.747387 0.384000 + 12 -53.747173 0.384000 + 13 -53.746936 0.384000 + 14 -53.745025 0.384000 + 15 -53.743935 0.384000 + 16 -53.741947 0.384000 + 17 1.743068 0.384000 + 18 3.540149 0.384000 + 19 7.051846 0.384000 + 20 8.770220 0.384000 + 21 9.885486 0.384000 + 22 11.406549 0.000000 + 23 11.574451 0.000000 + 24 13.013683 0.000000 + 25 14.314329 0.000000 + 26 14.963561 0.000000 + 27 15.870307 0.000000 + 28 16.317551 0.000000 + 29 16.655769 0.000000 + 30 17.577017 0.000000 + 31 17.989026 0.000000 + 32 21.746254 0.000000 + + 6/10 kpoint (Cartesian) = 0.149269 0.149269 0.000000 (435 pws) + 1 -92.258878 0.192000 + 2 -92.258836 0.192000 + 3 -92.258835 0.192000 + 4 -92.258014 0.192000 + 5 -53.757099 0.192000 + 6 -53.757098 0.192000 + 7 -53.757098 0.192000 + 8 -53.754230 0.192000 + 9 -53.753663 0.192000 + 10 -53.749944 0.192000 + 11 -53.749943 0.192000 + 12 -53.746621 0.192000 + 13 -53.744942 0.192000 + 14 -53.744245 0.192000 + 15 -53.744244 0.192000 + 16 -53.742064 0.192000 + 17 2.824757 0.192000 + 18 4.607895 0.192000 + 19 4.607895 0.192000 + 20 6.367862 0.192000 + 21 10.898185 0.192000 + 22 12.449380 0.000000 + 23 12.589773 0.000000 + 24 12.589773 0.000000 + 25 14.140912 0.000000 + 26 14.140913 0.000000 + 27 14.283753 0.000000 + 28 15.813934 0.000000 + 29 18.502833 0.000000 + 30 18.502833 0.000000 + 31 19.371684 0.000000 + 32 21.272127 0.000000 + + 7/10 kpoint (Cartesian) = 0.199026 0.199026 0.199026 (439 pws) + 1 -92.261373 0.128000 + 2 -92.257905 0.128000 + 3 -92.257905 0.128000 + 4 -92.257903 0.128000 + 5 -53.759589 0.128000 + 6 -53.759588 0.128000 + 7 -53.759588 0.128000 + 8 -53.750348 0.128000 + 9 -53.750348 0.128000 + 10 -53.750346 0.128000 + 11 -53.747953 0.128000 + 12 -53.747075 0.128000 + 13 -53.747074 0.128000 + 14 -53.747074 0.128000 + 15 -53.740978 0.128000 + 16 -53.740978 0.128000 + 17 1.017135 0.128000 + 18 6.354601 0.128000 + 19 6.354601 0.128000 + 20 6.354601 0.128000 + 21 11.511340 0.000000 + 22 11.511340 0.000000 + 23 11.511341 0.000000 + 24 13.493346 0.000000 + 25 13.493346 0.000000 + 26 13.493346 0.000000 + 27 16.584341 0.000000 + 28 17.784505 0.000000 + 29 17.784505 0.000000 + 30 17.784505 0.000000 + 31 19.425811 0.000000 + 32 19.425811 0.000000 + + 8/10 kpoint (Cartesian) = 0.199026 0.199026 0.149269 (439 pws) + 1 -92.259904 0.384000 + 2 -92.259403 0.384000 + 3 -92.257440 0.384000 + 4 -92.257439 0.384000 + 5 -53.759337 0.384000 + 6 -53.759337 0.384000 + 7 -53.757397 0.384000 + 8 -53.753058 0.384000 + 9 -53.751340 0.384000 + 10 -53.751339 0.384000 + 11 -53.746375 0.384000 + 12 -53.746375 0.384000 + 13 -53.746099 0.384000 + 14 -53.745189 0.384000 + 15 -53.742860 0.384000 + 16 -53.742414 0.384000 + 17 2.104587 0.384000 + 18 3.896990 0.384000 + 19 7.393839 0.384000 + 20 7.393839 0.384000 + 21 9.153284 0.384000 + 22 9.153284 0.384000 + 23 12.552272 0.000000 + 24 14.250730 0.000000 + 25 14.469166 0.000000 + 26 14.469166 0.000000 + 27 16.223912 0.000000 + 28 16.223912 0.000000 + 29 17.817263 0.000000 + 30 18.729587 0.000000 + 31 20.305597 0.000000 + 32 20.442067 0.000000 + + 9/10 kpoint (Cartesian) = 0.149269 0.149269 0.199026 (435 pws) + 1 -92.259356 0.384000 + 2 -92.258460 0.384000 + 3 -92.258459 0.384000 + 4 -92.258282 0.384000 + 5 -53.760560 0.384000 + 6 -53.759804 0.384000 + 7 -53.759804 0.384000 + 8 -53.757323 0.384000 + 9 -53.749281 0.384000 + 10 -53.747289 0.384000 + 11 -53.747289 0.384000 + 12 -53.744666 0.384000 + 13 -53.744500 0.384000 + 14 -53.744218 0.384000 + 15 -53.744217 0.384000 + 16 -53.742337 0.384000 + 17 3.183504 0.384000 + 18 4.962020 0.384000 + 19 4.962020 0.384000 + 20 6.712827 0.384000 + 21 8.465934 0.384000 + 22 10.182442 0.384000 + 23 10.182442 0.384000 + 24 11.894754 0.000000 + 25 15.509509 0.000000 + 26 17.130482 0.000000 + 27 17.130482 0.000000 + 28 18.760834 0.000000 + 29 18.832807 0.000000 + 30 18.832807 0.000000 + 31 19.688683 0.000000 + 32 21.583107 0.000000 + + 10/10 kpoint (Cartesian) = 0.149269 0.149269 0.149269 (440 pws) + 1 -92.258722 0.128000 + 2 -92.258722 0.128000 + 3 -92.258721 0.128000 + 4 -92.258313 0.128000 + 5 -53.762625 0.128000 + 6 -53.762624 0.128000 + 7 -53.762624 0.128000 + 8 -53.761289 0.128000 + 9 -53.744782 0.128000 + 10 -53.744782 0.128000 + 11 -53.744781 0.128000 + 12 -53.743944 0.128000 + 13 -53.743944 0.128000 + 14 -53.743944 0.128000 + 15 -53.743054 0.128000 + 16 -53.743054 0.128000 + 17 4.254257 0.128000 + 18 6.015368 0.128000 + 19 6.015368 0.128000 + 20 6.015368 0.128000 + 21 7.787552 0.128000 + 22 7.787552 0.128000 + 23 7.787552 0.128000 + 24 9.514536 0.128000 + 25 19.737419 0.000000 + 26 19.737419 0.000000 + 27 19.737419 0.000000 + 28 20.641156 0.000000 + 29 20.641156 0.000000 + 30 20.641156 0.000000 + 31 22.230201 0.000000 + 32 22.230201 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.255983 -0.000000 -0.000000 + -0.000000 +0.255983 +0.000000 + -0.000000 +0.000000 +0.255983 + TOTAL-PRESSURE: +0.255983 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009791543451 +2.009791543451 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009791543451 +0.000000000000 +2.009791543451 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009791543451 +2.009791543451 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.269519037013 + Volume (A^3)) = +64.944764574486 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019588130946 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019588130946 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019588130946 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248781707833 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248781707833 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248781707833 + DONE : SETUP UNITCELL Time : 66.517165931000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019588130946 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019588130946 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019588130946 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.520978457449 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 66.553558039000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199025366266 0.000000000000 0.000000000000 0.096000000000 + 3 0.149269024700 0.000000000000 0.000000000000 0.096000000000 + 4 0.199025366266 0.199025366266 0.000000000000 0.192000000000 + 5 0.199025366266 0.149269024700 0.000000000000 0.384000000000 + 6 0.149269024700 0.149269024700 0.000000000000 0.192000000000 + 7 0.199025366266 0.199025366266 0.199025366266 0.128000000000 + 8 0.199025366266 0.199025366266 0.149269024700 0.384000000000 + 9 0.149269024700 0.149269024700 0.199025366266 0.384000000000 + 10 0.149269024700 0.149269024700 0.149269024700 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 66.553839229000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 66.558617777000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 66.580640722000 (SEC) + + + ------------------------------------------- + RELAX CELL : 38 + RELAX IONS : 1 (in total: 38) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 38 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000000388 + Error Threshold = 0.000000000000 + + Energy Rydberg eV + E_KohnSham -553.644082659720 -7532.714188155182 + E_Harris -553.644082660021 -7532.714188159277 + E_band -143.149003965394 -1947.642116953949 + E_one_elec -336.052009913335 -4572.222159173845 + E_Hartree +137.200913298464 +1866.714191663083 + E_xc -62.652816748348 -852.435303527370 + E_Ewald -292.140127612075 -3974.770349971354 + E_demet -0.000041684425 -0.000567145696 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831200807750 +11.309067167602 + + charge density convergence is achieved + final etot is -7532.714188155182 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.263125 0.016000 + 2 -92.258257 0.016000 + 3 -92.258255 0.016000 + 4 -92.258255 0.016000 + 5 -53.762550 0.016000 + 6 -53.762550 0.016000 + 7 -53.762550 0.016000 + 8 -53.749073 0.016000 + 9 -53.749073 0.016000 + 10 -53.749073 0.016000 + 11 -53.749072 0.016000 + 12 -53.749072 0.016000 + 13 -53.749072 0.016000 + 14 -53.739759 0.016000 + 15 -53.739759 0.016000 + 16 -53.739759 0.016000 + 17 -0.079249 0.016000 + 18 8.202396 0.016000 + 19 8.202396 0.016000 + 20 8.202396 0.016000 + 21 9.581607 0.016000 + 22 9.581607 0.016000 + 23 9.581607 0.016000 + 24 16.503184 0.000000 + 25 16.503184 0.000000 + 26 16.503184 0.000000 + 27 16.837486 0.000000 + 28 16.837486 0.000000 + 29 16.837486 0.000000 + 30 16.837486 0.000000 + 31 16.837486 0.000000 + 32 16.837486 0.000000 + + 2/10 kpoint (Cartesian) = 0.199025 0.000000 0.000000 (439 pws) + 1 -92.262418 0.096000 + 2 -92.258445 0.096000 + 3 -92.257529 0.096000 + 4 -92.257527 0.096000 + 5 -53.761262 0.096000 + 6 -53.761262 0.096000 + 7 -53.760409 0.096000 + 8 -53.750358 0.096000 + 9 -53.750358 0.096000 + 10 -53.749103 0.096000 + 11 -53.749101 0.096000 + 12 -53.748182 0.096000 + 13 -53.748182 0.096000 + 14 -53.741970 0.096000 + 15 -53.740647 0.096000 + 16 -53.740647 0.096000 + 17 0.287227 0.096000 + 18 5.653942 0.096000 + 19 8.538509 0.096000 + 20 8.538509 0.096000 + 21 9.931226 0.096000 + 22 9.931226 0.096000 + 23 12.767123 0.000000 + 24 13.606583 0.000000 + 25 13.606583 0.000000 + 26 15.114291 0.000000 + 27 15.114291 0.000000 + 28 16.865380 0.000000 + 29 17.151194 0.000000 + 30 17.151194 0.000000 + 31 20.417231 0.000000 + 32 20.417231 0.000000 + + 3/10 kpoint (Cartesian) = 0.149269 0.000000 0.000000 (438 pws) + 1 -92.261000 0.096000 + 2 -92.258257 0.096000 + 3 -92.257754 0.096000 + 4 -92.257753 0.096000 + 5 -53.757890 0.096000 + 6 -53.757890 0.096000 + 7 -53.754768 0.096000 + 8 -53.753725 0.096000 + 9 -53.753725 0.096000 + 10 -53.749150 0.096000 + 11 -53.749149 0.096000 + 12 -53.747725 0.096000 + 13 -53.745852 0.096000 + 14 -53.745852 0.096000 + 15 -53.742974 0.096000 + 16 -53.742974 0.096000 + 17 1.380576 0.096000 + 18 3.182414 0.096000 + 19 9.548359 0.096000 + 20 9.548359 0.096000 + 21 10.913624 0.096000 + 22 10.913624 0.096000 + 23 11.236216 0.095993 + 24 11.236216 0.095993 + 25 12.943137 0.000000 + 26 12.943137 0.000000 + 27 17.143759 0.000000 + 28 17.947567 0.000000 + 29 18.093268 0.000000 + 30 18.093268 0.000000 + 31 19.663443 0.000000 + 32 19.663443 0.000000 + + 4/10 kpoint (Cartesian) = 0.199025 0.199025 0.000000 (440 pws) + 1 -92.262961 0.192000 + 2 -92.258307 0.192000 + 3 -92.258305 0.192000 + 4 -92.256874 0.192000 + 5 -53.760011 0.192000 + 6 -53.759801 0.192000 + 7 -53.759801 0.192000 + 8 -53.752500 0.192000 + 9 -53.749430 0.192000 + 10 -53.749429 0.192000 + 11 -53.747946 0.192000 + 12 -53.747946 0.192000 + 13 -53.747859 0.192000 + 14 -53.744975 0.192000 + 15 -53.741573 0.192000 + 16 -53.740324 0.192000 + 17 0.652661 0.192000 + 18 6.004783 0.192000 + 19 6.004783 0.192000 + 20 8.874864 0.192000 + 21 10.225626 0.192000 + 22 11.282447 0.176015 + 23 13.082324 0.000000 + 24 13.082324 0.000000 + 25 13.945986 0.000000 + 26 13.945986 0.000000 + 27 15.464322 0.000000 + 28 15.464322 0.000000 + 29 17.469817 0.000000 + 30 19.009740 0.000000 + 31 19.078613 0.000000 + 32 20.129636 0.000000 + + 5/10 kpoint (Cartesian) = 0.199025 0.149269 0.000000 (440 pws) + 1 -92.260536 0.384000 + 2 -92.259107 0.384000 + 3 -92.258166 0.384000 + 4 -92.258144 0.384000 + 5 -53.758057 0.384000 + 6 -53.756739 0.384000 + 7 -53.755774 0.384000 + 8 -53.755449 0.384000 + 9 -53.752697 0.384000 + 10 -53.750278 0.384000 + 11 -53.747451 0.384000 + 12 -53.747237 0.384000 + 13 -53.747000 0.384000 + 14 -53.745089 0.384000 + 15 -53.743999 0.384000 + 16 -53.742011 0.384000 + 17 1.743038 0.384000 + 18 3.540115 0.384000 + 19 7.051804 0.384000 + 20 8.770175 0.384000 + 21 9.885440 0.384000 + 22 11.406492 0.000000 + 23 11.574401 0.000000 + 24 13.013627 0.000000 + 25 14.314260 0.000000 + 26 14.963504 0.000000 + 27 15.870240 0.000000 + 28 16.317485 0.000000 + 29 16.655708 0.000000 + 30 17.576945 0.000000 + 31 17.988954 0.000000 + 32 21.746181 0.000000 + + 6/10 kpoint (Cartesian) = 0.149269 0.149269 0.000000 (435 pws) + 1 -92.258943 0.192000 + 2 -92.258901 0.192000 + 3 -92.258899 0.192000 + 4 -92.258078 0.192000 + 5 -53.757163 0.192000 + 6 -53.757162 0.192000 + 7 -53.757161 0.192000 + 8 -53.754293 0.192000 + 9 -53.753727 0.192000 + 10 -53.750008 0.192000 + 11 -53.750006 0.192000 + 12 -53.746685 0.192000 + 13 -53.745006 0.192000 + 14 -53.744309 0.192000 + 15 -53.744308 0.192000 + 16 -53.742128 0.192000 + 17 2.824724 0.192000 + 18 4.607858 0.192000 + 19 4.607858 0.192000 + 20 6.367822 0.192000 + 21 10.898137 0.192000 + 22 12.449319 0.000000 + 23 12.589721 0.000000 + 24 12.589721 0.000000 + 25 14.140849 0.000000 + 26 14.140849 0.000000 + 27 14.283697 0.000000 + 28 15.813866 0.000000 + 29 18.502760 0.000000 + 30 18.502760 0.000000 + 31 19.371609 0.000000 + 32 21.272049 0.000000 + + 7/10 kpoint (Cartesian) = 0.199025 0.199025 0.199025 (439 pws) + 1 -92.261438 0.128000 + 2 -92.257971 0.128000 + 3 -92.257968 0.128000 + 4 -92.257968 0.128000 + 5 -53.759653 0.128000 + 6 -53.759653 0.128000 + 7 -53.759652 0.128000 + 8 -53.750413 0.128000 + 9 -53.750410 0.128000 + 10 -53.750410 0.128000 + 11 -53.748017 0.128000 + 12 -53.747139 0.128000 + 13 -53.747139 0.128000 + 14 -53.747138 0.128000 + 15 -53.741042 0.128000 + 16 -53.741042 0.128000 + 17 1.017106 0.128000 + 18 6.354560 0.128000 + 19 6.354560 0.128000 + 20 6.354560 0.128000 + 21 11.511289 0.000000 + 22 11.511289 0.000000 + 23 11.511289 0.000000 + 24 13.493287 0.000000 + 25 13.493287 0.000000 + 26 13.493287 0.000000 + 27 16.584278 0.000000 + 28 17.784433 0.000000 + 29 17.784433 0.000000 + 30 17.784433 0.000000 + 31 19.425738 0.000000 + 32 19.425738 0.000000 + + 8/10 kpoint (Cartesian) = 0.199025 0.199025 0.149269 (439 pws) + 1 -92.259969 0.384000 + 2 -92.259468 0.384000 + 3 -92.257505 0.384000 + 4 -92.257504 0.384000 + 5 -53.759401 0.384000 + 6 -53.759401 0.384000 + 7 -53.757460 0.384000 + 8 -53.753122 0.384000 + 9 -53.751404 0.384000 + 10 -53.751402 0.384000 + 11 -53.746439 0.384000 + 12 -53.746438 0.384000 + 13 -53.746163 0.384000 + 14 -53.745253 0.384000 + 15 -53.742924 0.384000 + 16 -53.742478 0.384000 + 17 2.104556 0.384000 + 18 3.896955 0.384000 + 19 7.393797 0.384000 + 20 7.393797 0.384000 + 21 9.153236 0.384000 + 22 9.153237 0.384000 + 23 12.552217 0.000000 + 24 14.250671 0.000000 + 25 14.469106 0.000000 + 26 14.469106 0.000000 + 27 16.223843 0.000000 + 28 16.223843 0.000000 + 29 17.817196 0.000000 + 30 18.729514 0.000000 + 31 20.305521 0.000000 + 32 20.441991 0.000000 + + 9/10 kpoint (Cartesian) = 0.149269 0.149269 0.199025 (435 pws) + 1 -92.259421 0.384000 + 2 -92.258525 0.384000 + 3 -92.258524 0.384000 + 4 -92.258347 0.384000 + 5 -53.760624 0.384000 + 6 -53.759868 0.384000 + 7 -53.759867 0.384000 + 8 -53.757387 0.384000 + 9 -53.749345 0.384000 + 10 -53.747354 0.384000 + 11 -53.747353 0.384000 + 12 -53.744730 0.384000 + 13 -53.744564 0.384000 + 14 -53.744282 0.384000 + 15 -53.744281 0.384000 + 16 -53.742401 0.384000 + 17 3.183470 0.384000 + 18 4.961983 0.384000 + 19 4.961983 0.384000 + 20 6.712787 0.384000 + 21 8.465887 0.384000 + 22 10.182392 0.384000 + 23 10.182392 0.384000 + 24 11.894701 0.000000 + 25 15.509445 0.000000 + 26 17.130415 0.000000 + 27 17.130415 0.000000 + 28 18.760763 0.000000 + 29 18.832733 0.000000 + 30 18.832733 0.000000 + 31 19.688608 0.000000 + 32 21.583028 0.000000 + + 10/10 kpoint (Cartesian) = 0.149269 0.149269 0.149269 (440 pws) + 1 -92.258788 0.128000 + 2 -92.258786 0.128000 + 3 -92.258786 0.128000 + 4 -92.258377 0.128000 + 5 -53.762688 0.128000 + 6 -53.762688 0.128000 + 7 -53.762687 0.128000 + 8 -53.761353 0.128000 + 9 -53.744847 0.128000 + 10 -53.744845 0.128000 + 11 -53.744845 0.128000 + 12 -53.744008 0.128000 + 13 -53.744008 0.128000 + 14 -53.744007 0.128000 + 15 -53.743118 0.128000 + 16 -53.743118 0.128000 + 17 4.254222 0.128000 + 18 6.015329 0.128000 + 19 6.015329 0.128000 + 20 6.015329 0.128000 + 21 7.787507 0.128000 + 22 7.787507 0.128000 + 23 7.787507 0.128000 + 24 9.514488 0.128000 + 25 19.737346 0.000000 + 26 19.737346 0.000000 + 27 19.737346 0.000000 + 28 20.641079 0.000000 + 29 20.641079 0.000000 + 30 20.641079 0.000000 + 31 22.230120 0.000000 + 32 22.230120 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.253807 -0.000000 -0.000000 + -0.000000 +0.253807 +0.000000 + -0.000000 +0.000000 +0.253807 + TOTAL-PRESSURE: +0.253807 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009794065473 +2.009794065473 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009794065473 +0.000000000000 +2.009794065473 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009794065473 +2.009794065473 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.404251395243 + Volume (A^3)) = +64.964729826245 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019999987941 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019999987941 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019999987941 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248756219652 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248756219652 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248756219652 + DONE : SETUP UNITCELL Time : 67.338146339000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019999987941 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019999987941 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019999987941 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522773700469 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 67.374507382000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199004975721 0.000000000000 0.000000000000 0.096000000000 + 3 0.149253731791 0.000000000000 0.000000000000 0.096000000000 + 4 0.199004975721 0.199004975721 0.000000000000 0.192000000000 + 5 0.199004975721 0.149253731791 0.000000000000 0.384000000000 + 6 0.149253731791 0.149253731791 0.000000000000 0.192000000000 + 7 0.199004975721 0.199004975721 0.199004975721 0.128000000000 + 8 0.199004975721 0.199004975721 0.149253731791 0.384000000000 + 9 0.149253731791 0.149253731791 0.199004975721 0.384000000000 + 10 0.149253731791 0.149253731791 0.149253731791 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 67.374756210000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 67.379529945000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 67.401820259000 (SEC) + + + ------------------------------------------- + RELAX CELL : 39 + RELAX IONS : 1 (in total: 39) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 39 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000001 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000004501344 + Error Threshold = 0.000000002932 + + Energy Rydberg eV + E_KohnSham -553.644083547650 -7532.714200236096 + E_Harris -553.644085345578 -7532.714224698160 + E_Fermi +0.830826312353 +11.303971896333 + + PW ALGORITHM --------------- ION= 39 ELEC= 2-------------------------------- + + Density error is 0.000001871679 + Error Threshold = 0.000000010230 + + Energy Rydberg eV + E_KohnSham -553.644082203766 -7532.714181951611 + E_Harris -553.644083626775 -7532.714201312639 + E_Fermi +0.830844286706 +11.304216449946 + + PW ALGORITHM --------------- ION= 39 ELEC= 3-------------------------------- + + Density error is 0.000000086670 + Error Threshold = 0.000000004254 + + Energy Rydberg eV + E_KohnSham -553.644082690718 -7532.714188576939 + E_Harris -553.644082761109 -7532.714189534661 + E_band -143.158174124196 -1947.766883365231 + E_one_elec -336.097264577224 -4572.837880463811 + E_Hartree +137.215224039201 +1866.908899279706 + E_xc -62.651803187398 -852.421513323179 + E_Ewald -292.110197274969 -3974.363126843652 + E_demet -0.000041690327 -0.000567226003 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830876035386 +11.304648412894 + + charge density convergence is achieved + final etot is -7532.714188576939 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.265168 0.016000 + 2 -92.260303 0.016000 + 3 -92.260302 0.016000 + 4 -92.260302 0.016000 + 5 -53.765433 0.016000 + 6 -53.765433 0.016000 + 7 -53.765433 0.016000 + 8 -53.751972 0.016000 + 9 -53.751972 0.016000 + 10 -53.751972 0.016000 + 11 -53.751971 0.016000 + 12 -53.751971 0.016000 + 13 -53.751971 0.016000 + 14 -53.742669 0.016000 + 15 -53.742669 0.016000 + 16 -53.742669 0.016000 + 17 -0.081216 0.016000 + 18 8.199042 0.016000 + 19 8.199042 0.016000 + 20 8.199042 0.016000 + 21 9.577571 0.016000 + 22 9.577571 0.016000 + 23 9.577571 0.016000 + 24 16.498894 0.000000 + 25 16.498894 0.000000 + 26 16.498894 0.000000 + 27 16.831993 0.000000 + 28 16.831993 0.000000 + 29 16.831993 0.000000 + 30 16.831993 0.000000 + 31 16.831993 0.000000 + 32 16.831993 0.000000 + + 2/10 kpoint (Cartesian) = 0.199005 0.000000 0.000000 (439 pws) + 1 -92.264460 0.096000 + 2 -92.260491 0.096000 + 3 -92.259574 0.096000 + 4 -92.259573 0.096000 + 5 -53.764146 0.096000 + 6 -53.764146 0.096000 + 7 -53.763295 0.096000 + 8 -53.753256 0.096000 + 9 -53.753256 0.096000 + 10 -53.752001 0.096000 + 11 -53.752001 0.096000 + 12 -53.751082 0.096000 + 13 -53.751082 0.096000 + 14 -53.744878 0.096000 + 15 -53.743556 0.096000 + 16 -53.743556 0.096000 + 17 0.285187 0.096000 + 18 5.650886 0.096000 + 19 8.535098 0.096000 + 20 8.535098 0.096000 + 21 9.927156 0.096000 + 22 9.927156 0.096000 + 23 12.762691 0.000000 + 24 13.602286 0.000000 + 25 13.602286 0.000000 + 26 15.108866 0.000000 + 27 15.108866 0.000000 + 28 16.861014 0.000000 + 29 17.145655 0.000000 + 30 17.145655 0.000000 + 31 20.411602 0.000000 + 32 20.411602 0.000000 + + 3/10 kpoint (Cartesian) = 0.149254 0.000000 0.000000 (438 pws) + 1 -92.263043 0.096000 + 2 -92.260298 0.096000 + 3 -92.259799 0.096000 + 4 -92.259798 0.096000 + 5 -53.760778 0.096000 + 6 -53.760778 0.096000 + 7 -53.757660 0.096000 + 8 -53.756618 0.096000 + 9 -53.756618 0.096000 + 10 -53.752049 0.096000 + 11 -53.752048 0.096000 + 12 -53.750626 0.096000 + 13 -53.748755 0.096000 + 14 -53.748755 0.096000 + 15 -53.745880 0.096000 + 16 -53.745880 0.096000 + 17 1.378319 0.096000 + 18 3.179810 0.096000 + 19 9.544773 0.096000 + 20 9.544773 0.096000 + 21 10.909631 0.096000 + 22 10.909631 0.096000 + 23 11.232334 0.095992 + 24 11.232334 0.095992 + 25 12.937783 0.000000 + 26 12.937783 0.000000 + 27 17.138581 0.000000 + 28 17.942976 0.000000 + 29 18.087588 0.000000 + 30 18.087588 0.000000 + 31 19.657530 0.000000 + 32 19.657530 0.000000 + + 4/10 kpoint (Cartesian) = 0.199005 0.199005 0.000000 (440 pws) + 1 -92.265006 0.192000 + 2 -92.260352 0.192000 + 3 -92.260351 0.192000 + 4 -92.258918 0.192000 + 5 -53.762897 0.192000 + 6 -53.762687 0.192000 + 7 -53.762687 0.192000 + 8 -53.755395 0.192000 + 9 -53.752329 0.192000 + 10 -53.752328 0.192000 + 11 -53.750847 0.192000 + 12 -53.750846 0.192000 + 13 -53.750760 0.192000 + 14 -53.747879 0.192000 + 15 -53.744481 0.192000 + 16 -53.743233 0.192000 + 17 0.650547 0.192000 + 18 6.001666 0.192000 + 19 6.001666 0.192000 + 20 8.871394 0.192000 + 21 10.221721 0.192000 + 22 11.278027 0.176016 + 23 13.077921 0.000000 + 24 13.077921 0.000000 + 25 13.941625 0.000000 + 26 13.941625 0.000000 + 27 15.458774 0.000000 + 28 15.458774 0.000000 + 29 17.464223 0.000000 + 30 19.004412 0.000000 + 31 19.072935 0.000000 + 32 20.123554 0.000000 + + 5/10 kpoint (Cartesian) = 0.199005 0.149254 0.000000 (440 pws) + 1 -92.262579 0.384000 + 2 -92.261150 0.384000 + 3 -92.260212 0.384000 + 4 -92.260189 0.384000 + 5 -53.760945 0.384000 + 6 -53.759629 0.384000 + 7 -53.758665 0.384000 + 8 -53.758341 0.384000 + 9 -53.755592 0.384000 + 10 -53.753175 0.384000 + 11 -53.750353 0.384000 + 12 -53.750139 0.384000 + 13 -53.749902 0.384000 + 14 -53.747992 0.384000 + 15 -53.746904 0.384000 + 16 -53.744919 0.384000 + 17 1.740710 0.384000 + 18 3.537443 0.384000 + 19 7.048507 0.384000 + 20 8.766627 0.384000 + 21 9.881795 0.384000 + 22 11.401949 0.000000 + 23 11.570459 0.000000 + 24 13.009174 0.000000 + 25 14.308902 0.000000 + 26 14.958949 0.000000 + 27 15.864922 0.000000 + 28 16.312278 0.000000 + 29 16.650830 0.000000 + 30 17.571262 0.000000 + 31 17.983232 0.000000 + 32 21.740331 0.000000 + + 6/10 kpoint (Cartesian) = 0.149254 0.149254 0.000000 (435 pws) + 1 -92.260985 0.192000 + 2 -92.260945 0.192000 + 3 -92.260944 0.192000 + 4 -92.260123 0.192000 + 5 -53.760052 0.192000 + 6 -53.760051 0.192000 + 7 -53.760051 0.192000 + 8 -53.757186 0.192000 + 9 -53.756621 0.192000 + 10 -53.752905 0.192000 + 11 -53.752905 0.192000 + 12 -53.749587 0.192000 + 13 -53.747910 0.192000 + 14 -53.747214 0.192000 + 15 -53.747213 0.192000 + 16 -53.745035 0.192000 + 17 2.822187 0.192000 + 18 4.604988 0.192000 + 19 4.604988 0.192000 + 20 6.364639 0.192000 + 21 10.894312 0.192000 + 22 12.444584 0.000000 + 23 12.585594 0.000000 + 24 12.585594 0.000000 + 25 14.135831 0.000000 + 26 14.135831 0.000000 + 27 14.279260 0.000000 + 28 15.808506 0.000000 + 29 18.497017 0.000000 + 30 18.497017 0.000000 + 31 19.365700 0.000000 + 32 21.265858 0.000000 + + 7/10 kpoint (Cartesian) = 0.199005 0.199005 0.199005 (439 pws) + 1 -92.263480 0.128000 + 2 -92.260014 0.128000 + 3 -92.260013 0.128000 + 4 -92.260013 0.128000 + 5 -53.762539 0.128000 + 6 -53.762539 0.128000 + 7 -53.762538 0.128000 + 8 -53.753309 0.128000 + 9 -53.753308 0.128000 + 10 -53.753308 0.128000 + 11 -53.750917 0.128000 + 12 -53.750040 0.128000 + 13 -53.750040 0.128000 + 14 -53.750039 0.128000 + 15 -53.743951 0.128000 + 16 -53.743951 0.128000 + 17 1.014921 0.128000 + 18 6.351383 0.128000 + 19 6.351383 0.128000 + 20 6.351383 0.128000 + 21 11.507211 0.000000 + 22 11.507212 0.000000 + 23 11.507212 0.000000 + 24 13.488586 0.000000 + 25 13.488586 0.000000 + 26 13.488586 0.000000 + 27 16.579202 0.000000 + 28 17.778792 0.000000 + 29 17.778792 0.000000 + 30 17.778793 0.000000 + 31 19.419976 0.000000 + 32 19.419976 0.000000 + + 8/10 kpoint (Cartesian) = 0.199005 0.199005 0.149254 (439 pws) + 1 -92.262011 0.384000 + 2 -92.261512 0.384000 + 3 -92.259549 0.384000 + 4 -92.259548 0.384000 + 5 -53.762288 0.384000 + 6 -53.762287 0.384000 + 7 -53.760349 0.384000 + 8 -53.756016 0.384000 + 9 -53.754300 0.384000 + 10 -53.754299 0.384000 + 11 -53.749341 0.384000 + 12 -53.749341 0.384000 + 13 -53.749065 0.384000 + 14 -53.748156 0.384000 + 15 -53.745830 0.384000 + 16 -53.745385 0.384000 + 17 2.102157 0.384000 + 18 3.894216 0.384000 + 19 7.390468 0.384000 + 20 7.390468 0.384000 + 21 9.149481 0.384000 + 22 9.149481 0.384000 + 23 12.547892 0.000000 + 24 14.246022 0.000000 + 25 14.464365 0.000000 + 26 14.464365 0.000000 + 27 16.218382 0.000000 + 28 16.218382 0.000000 + 29 17.811840 0.000000 + 30 18.723730 0.000000 + 31 20.299495 0.000000 + 32 20.435962 0.000000 + + 9/10 kpoint (Cartesian) = 0.149254 0.149254 0.199005 (435 pws) + 1 -92.261464 0.384000 + 2 -92.260569 0.384000 + 3 -92.260568 0.384000 + 4 -92.260391 0.384000 + 5 -53.763509 0.384000 + 6 -53.762754 0.384000 + 7 -53.762753 0.384000 + 8 -53.760276 0.384000 + 9 -53.752243 0.384000 + 10 -53.750254 0.384000 + 11 -53.750254 0.384000 + 12 -53.747634 0.384000 + 13 -53.747468 0.384000 + 14 -53.747187 0.384000 + 15 -53.747186 0.384000 + 16 -53.745308 0.384000 + 17 3.180865 0.384000 + 18 4.959049 0.384000 + 19 4.959049 0.384000 + 20 6.709569 0.384000 + 21 8.462240 0.384000 + 22 10.178471 0.384000 + 23 10.178471 0.384000 + 24 11.890469 0.000000 + 25 15.504396 0.000000 + 26 17.125119 0.000000 + 27 17.125119 0.000000 + 28 18.755078 0.000000 + 29 18.826899 0.000000 + 30 18.826899 0.000000 + 31 19.682650 0.000000 + 32 21.576767 0.000000 + + 10/10 kpoint (Cartesian) = 0.149254 0.149254 0.149254 (440 pws) + 1 -92.260832 0.128000 + 2 -92.260830 0.128000 + 3 -92.260830 0.128000 + 4 -92.260419 0.128000 + 5 -53.765571 0.128000 + 6 -53.765571 0.128000 + 7 -53.765570 0.128000 + 8 -53.764237 0.128000 + 9 -53.747751 0.128000 + 10 -53.747750 0.128000 + 11 -53.747750 0.128000 + 12 -53.746913 0.128000 + 13 -53.746913 0.128000 + 14 -53.746913 0.128000 + 15 -53.746025 0.128000 + 16 -53.746025 0.128000 + 17 4.251417 0.128000 + 18 6.012230 0.128000 + 19 6.012230 0.128000 + 20 6.012230 0.128000 + 21 7.783970 0.128000 + 22 7.783970 0.128000 + 23 7.783970 0.128000 + 24 9.510668 0.128000 + 25 19.731558 0.000000 + 26 19.731558 0.000000 + 27 19.731558 0.000000 + 28 20.634972 0.000000 + 29 20.634972 0.000000 + 30 20.634972 0.000000 + 31 22.223727 0.000000 + 32 22.223727 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.866615 -0.000000 -0.000000 + -0.000000 -0.866615 +0.000000 + -0.000000 +0.000000 -0.866615 + TOTAL-PRESSURE: -0.866615 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009999993970 +2.009999993970 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009999993970 +0.000000000000 +2.009999993970 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009999993970 +2.009999993970 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.372794635892 + Volume (A^3)) = +64.960068421010 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019903836808 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019903836808 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019903836808 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248762169593 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248762169593 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248762169593 + DONE : SETUP UNITCELL Time : 68.811421173000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019903836808 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019903836808 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019903836808 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522354587396 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 68.847633348000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199009735675 0.000000000000 0.000000000000 0.096000000000 + 3 0.149257301756 0.000000000000 0.000000000000 0.096000000000 + 4 0.199009735675 0.199009735675 0.000000000000 0.192000000000 + 5 0.199009735675 0.149257301756 0.000000000000 0.384000000000 + 6 0.149257301756 0.149257301756 0.000000000000 0.192000000000 + 7 0.199009735675 0.199009735675 0.199009735675 0.128000000000 + 8 0.199009735675 0.199009735675 0.149257301756 0.384000000000 + 9 0.149257301756 0.149257301756 0.199009735675 0.384000000000 + 10 0.149257301756 0.149257301756 0.149257301756 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 68.847857311000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 68.852659464000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 68.874793012000 (SEC) + + + ------------------------------------------- + RELAX CELL : 40 + RELAX IONS : 1 (in total: 40) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 40 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000156903 + Error Threshold = 0.000000000099 + + Energy Rydberg eV + E_KohnSham -553.644082752052 -7532.714189411433 + E_Harris -553.644082813789 -7532.714190251399 + E_Fermi +0.830952792110 +11.305692741705 + + PW ALGORITHM --------------- ION= 40 ELEC= 2-------------------------------- + + Density error is 0.000000065303 + Error Threshold = 0.000000000357 + + Energy Rydberg eV + E_KohnSham -553.644082704986 -7532.714188771058 + E_Harris -553.644082754776 -7532.714189448492 + E_band -143.156215073449 -1947.740229112390 + E_one_elec -336.086447435438 -4572.690705699451 + E_Hartree +137.211578969974 +1866.859305568623 + E_xc -62.651988360598 -852.424032733807 + E_Ewald -292.117184189979 -3974.458188699227 + E_demet -0.000041688945 -0.000567207197 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830949689878 +11.305650533677 + + charge density convergence is achieved + final etot is -7532.714188771058 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.264698 0.016000 + 2 -92.259832 0.016000 + 3 -92.259832 0.016000 + 4 -92.259832 0.016000 + 5 -53.764850 0.016000 + 6 -53.764850 0.016000 + 7 -53.764850 0.016000 + 8 -53.751384 0.016000 + 9 -53.751384 0.016000 + 10 -53.751384 0.016000 + 11 -53.751384 0.016000 + 12 -53.751384 0.016000 + 13 -53.751384 0.016000 + 14 -53.742079 0.016000 + 15 -53.742079 0.016000 + 16 -53.742079 0.016000 + 17 -0.080778 0.016000 + 18 8.199801 0.016000 + 19 8.199801 0.016000 + 20 8.199801 0.016000 + 21 9.578493 0.016000 + 22 9.578493 0.016000 + 23 9.578493 0.016000 + 24 16.499870 0.000000 + 25 16.499870 0.000000 + 26 16.499870 0.000000 + 27 16.833246 0.000000 + 28 16.833246 0.000000 + 29 16.833246 0.000000 + 30 16.833246 0.000000 + 31 16.833246 0.000000 + 32 16.833246 0.000000 + + 2/10 kpoint (Cartesian) = 0.199010 0.000000 0.000000 (439 pws) + 1 -92.263991 0.096000 + 2 -92.260021 0.096000 + 3 -92.259103 0.096000 + 4 -92.259103 0.096000 + 5 -53.763562 0.096000 + 6 -53.763562 0.096000 + 7 -53.762710 0.096000 + 8 -53.752669 0.096000 + 9 -53.752669 0.096000 + 10 -53.751414 0.096000 + 11 -53.751414 0.096000 + 12 -53.750495 0.096000 + 13 -53.750495 0.096000 + 14 -53.744288 0.096000 + 15 -53.742966 0.096000 + 16 -53.742966 0.096000 + 17 0.285642 0.096000 + 18 5.651578 0.096000 + 19 8.535870 0.096000 + 20 8.535870 0.096000 + 21 9.928087 0.096000 + 22 9.928087 0.096000 + 23 12.763704 0.000000 + 24 13.603263 0.000000 + 25 13.603263 0.000000 + 26 15.110104 0.000000 + 27 15.110104 0.000000 + 28 16.862007 0.000000 + 29 17.146918 0.000000 + 30 17.146918 0.000000 + 31 20.412887 0.000000 + 32 20.412887 0.000000 + + 3/10 kpoint (Cartesian) = 0.149257 0.000000 0.000000 (438 pws) + 1 -92.262573 0.096000 + 2 -92.259829 0.096000 + 3 -92.259329 0.096000 + 4 -92.259329 0.096000 + 5 -53.760193 0.096000 + 6 -53.760193 0.096000 + 7 -53.757074 0.096000 + 8 -53.756032 0.096000 + 9 -53.756032 0.096000 + 10 -53.751461 0.096000 + 11 -53.751461 0.096000 + 12 -53.750038 0.096000 + 13 -53.748167 0.096000 + 14 -53.748167 0.096000 + 15 -53.745291 0.096000 + 16 -53.745291 0.096000 + 17 1.378825 0.096000 + 18 3.180396 0.096000 + 19 9.545586 0.096000 + 20 9.545586 0.096000 + 21 10.910548 0.096000 + 22 10.910548 0.096000 + 23 11.233215 0.095992 + 24 11.233215 0.095992 + 25 12.939001 0.000000 + 26 12.939001 0.000000 + 27 17.139767 0.000000 + 28 17.944022 0.000000 + 29 18.088883 0.000000 + 30 18.088883 0.000000 + 31 19.658878 0.000000 + 32 19.658878 0.000000 + + 4/10 kpoint (Cartesian) = 0.199010 0.199010 0.000000 (440 pws) + 1 -92.264536 0.192000 + 2 -92.259881 0.192000 + 3 -92.259881 0.192000 + 4 -92.258448 0.192000 + 5 -53.762313 0.192000 + 6 -53.762103 0.192000 + 7 -53.762103 0.192000 + 8 -53.754809 0.192000 + 9 -53.751741 0.192000 + 10 -53.751741 0.192000 + 11 -53.750259 0.192000 + 12 -53.750259 0.192000 + 13 -53.750172 0.192000 + 14 -53.747291 0.192000 + 15 -53.743892 0.192000 + 16 -53.742644 0.192000 + 17 0.651019 0.192000 + 18 6.002371 0.192000 + 19 6.002371 0.192000 + 20 8.872179 0.192000 + 21 10.222616 0.192000 + 22 11.279029 0.176016 + 23 13.078928 0.000000 + 24 13.078928 0.000000 + 25 13.942617 0.000000 + 26 13.942617 0.000000 + 27 15.460039 0.000000 + 28 15.460039 0.000000 + 29 17.465499 0.000000 + 30 19.005627 0.000000 + 31 19.074234 0.000000 + 32 20.124944 0.000000 + + 5/10 kpoint (Cartesian) = 0.199010 0.149257 0.000000 (440 pws) + 1 -92.262109 0.384000 + 2 -92.260681 0.384000 + 3 -92.259742 0.384000 + 4 -92.259719 0.384000 + 5 -53.760360 0.384000 + 6 -53.759043 0.384000 + 7 -53.758080 0.384000 + 8 -53.757755 0.384000 + 9 -53.755005 0.384000 + 10 -53.752588 0.384000 + 11 -53.749765 0.384000 + 12 -53.749551 0.384000 + 13 -53.749314 0.384000 + 14 -53.747404 0.384000 + 15 -53.746315 0.384000 + 16 -53.744329 0.384000 + 17 1.741232 0.384000 + 18 3.538045 0.384000 + 19 7.049255 0.384000 + 20 8.767434 0.384000 + 21 9.882621 0.384000 + 22 11.402986 0.000000 + 23 11.571354 0.000000 + 24 13.010196 0.000000 + 25 14.310121 0.000000 + 26 14.959985 0.000000 + 27 15.866135 0.000000 + 28 16.313471 0.000000 + 29 16.651941 0.000000 + 30 17.572558 0.000000 + 31 17.984540 0.000000 + 32 21.741666 0.000000 + + 6/10 kpoint (Cartesian) = 0.149257 0.149257 0.000000 (435 pws) + 1 -92.260515 0.192000 + 2 -92.260475 0.192000 + 3 -92.260475 0.192000 + 4 -92.259653 0.192000 + 5 -53.759467 0.192000 + 6 -53.759467 0.192000 + 7 -53.759466 0.192000 + 8 -53.756600 0.192000 + 9 -53.756034 0.192000 + 10 -53.752318 0.192000 + 11 -53.752318 0.192000 + 12 -53.748999 0.192000 + 13 -53.747321 0.192000 + 14 -53.746624 0.192000 + 15 -53.746624 0.192000 + 16 -53.744446 0.192000 + 17 2.822758 0.192000 + 18 4.605636 0.192000 + 19 4.605636 0.192000 + 20 6.365360 0.192000 + 21 10.895180 0.192000 + 22 12.445666 0.000000 + 23 12.586532 0.000000 + 24 12.586532 0.000000 + 25 14.136979 0.000000 + 26 14.136979 0.000000 + 27 14.280269 0.000000 + 28 15.809732 0.000000 + 29 18.498329 0.000000 + 30 18.498329 0.000000 + 31 19.367048 0.000000 + 32 21.267277 0.000000 + + 7/10 kpoint (Cartesian) = 0.199010 0.199010 0.199010 (439 pws) + 1 -92.263011 0.128000 + 2 -92.259544 0.128000 + 3 -92.259544 0.128000 + 4 -92.259543 0.128000 + 5 -53.761954 0.128000 + 6 -53.761954 0.128000 + 7 -53.761954 0.128000 + 8 -53.752722 0.128000 + 9 -53.752722 0.128000 + 10 -53.752721 0.128000 + 11 -53.750329 0.128000 + 12 -53.749452 0.128000 + 13 -53.749452 0.128000 + 14 -53.749452 0.128000 + 15 -53.743361 0.128000 + 16 -53.743361 0.128000 + 17 1.015410 0.128000 + 18 6.352103 0.128000 + 19 6.352103 0.128000 + 20 6.352103 0.128000 + 21 11.508140 0.000000 + 22 11.508140 0.000000 + 23 11.508140 0.000000 + 24 13.489659 0.000000 + 25 13.489659 0.000000 + 26 13.489659 0.000000 + 27 16.580360 0.000000 + 28 17.780079 0.000000 + 29 17.780079 0.000000 + 30 17.780079 0.000000 + 31 19.421295 0.000000 + 32 19.421295 0.000000 + + 8/10 kpoint (Cartesian) = 0.199010 0.199010 0.149257 (439 pws) + 1 -92.261542 0.384000 + 2 -92.261042 0.384000 + 3 -92.259079 0.384000 + 4 -92.259078 0.384000 + 5 -53.761703 0.384000 + 6 -53.761703 0.384000 + 7 -53.759764 0.384000 + 8 -53.755430 0.384000 + 9 -53.753713 0.384000 + 10 -53.753713 0.384000 + 11 -53.748753 0.384000 + 12 -53.748753 0.384000 + 13 -53.748477 0.384000 + 14 -53.747568 0.384000 + 15 -53.745241 0.384000 + 16 -53.744796 0.384000 + 17 2.102696 0.384000 + 18 3.894834 0.384000 + 19 7.391223 0.384000 + 20 7.391223 0.384000 + 21 9.150334 0.384000 + 22 9.150334 0.384000 + 23 12.548877 0.000000 + 24 14.247082 0.000000 + 25 14.465449 0.000000 + 26 14.465449 0.000000 + 27 16.219627 0.000000 + 28 16.219627 0.000000 + 29 17.813066 0.000000 + 30 18.725050 0.000000 + 31 20.300870 0.000000 + 32 20.437341 0.000000 + + 9/10 kpoint (Cartesian) = 0.149257 0.149257 0.199010 (435 pws) + 1 -92.260994 0.384000 + 2 -92.260099 0.384000 + 3 -92.260098 0.384000 + 4 -92.259922 0.384000 + 5 -53.762925 0.384000 + 6 -53.762169 0.384000 + 7 -53.762169 0.384000 + 8 -53.759691 0.384000 + 9 -53.751656 0.384000 + 10 -53.749666 0.384000 + 11 -53.749666 0.384000 + 12 -53.747045 0.384000 + 13 -53.746880 0.384000 + 14 -53.746598 0.384000 + 15 -53.746598 0.384000 + 16 -53.744719 0.384000 + 17 3.181452 0.384000 + 18 4.959712 0.384000 + 19 4.959712 0.384000 + 20 6.710299 0.384000 + 21 8.463067 0.384000 + 22 10.179362 0.384000 + 23 10.179362 0.384000 + 24 11.891432 0.000000 + 25 15.505550 0.000000 + 26 17.126330 0.000000 + 27 17.126330 0.000000 + 28 18.756377 0.000000 + 29 18.828231 0.000000 + 30 18.828231 0.000000 + 31 19.684009 0.000000 + 32 21.578202 0.000000 + + 10/10 kpoint (Cartesian) = 0.149257 0.149257 0.149257 (440 pws) + 1 -92.260361 0.128000 + 2 -92.260361 0.128000 + 3 -92.260361 0.128000 + 4 -92.259950 0.128000 + 5 -53.764987 0.128000 + 6 -53.764987 0.128000 + 7 -53.764987 0.128000 + 8 -53.763653 0.128000 + 9 -53.747161 0.128000 + 10 -53.747161 0.128000 + 11 -53.747161 0.128000 + 12 -53.746324 0.128000 + 13 -53.746324 0.128000 + 14 -53.746324 0.128000 + 15 -53.745436 0.128000 + 16 -53.745436 0.128000 + 17 4.252050 0.128000 + 18 6.012932 0.128000 + 19 6.012932 0.128000 + 20 6.012932 0.128000 + 21 7.784772 0.128000 + 22 7.784772 0.128000 + 23 7.784772 0.128000 + 24 9.511536 0.128000 + 25 19.732882 0.000000 + 26 19.732882 0.000000 + 27 19.732882 0.000000 + 28 20.636366 0.000000 + 29 20.636366 0.000000 + 30 20.636366 0.000000 + 31 22.225186 0.000000 + 32 22.225186 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.842410 +0.000000 -0.000000 + +0.000000 -0.842410 +0.000000 + -0.000000 +0.000000 -0.842410 + TOTAL-PRESSURE: -0.842410 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009951918404 +2.009951918404 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009951918404 +0.000000000000 +2.009951918404 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009951918404 +2.009951918404 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.284381865009 + Volume (A^3)) = +64.946967015731 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019633568566 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019633568566 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019633568566 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248778895624 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248778895624 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248778895624 + DONE : SETUP UNITCELL Time : 69.894598692000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019633568566 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019633568566 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019633568566 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.521176515443 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 69.931219192000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199023116499 0.000000000000 0.000000000000 0.096000000000 + 3 0.149267337374 0.000000000000 0.000000000000 0.096000000000 + 4 0.199023116499 0.199023116499 0.000000000000 0.192000000000 + 5 0.199023116499 0.149267337374 0.000000000000 0.384000000000 + 6 0.149267337374 0.149267337374 0.000000000000 0.192000000000 + 7 0.199023116499 0.199023116499 0.199023116499 0.128000000000 + 8 0.199023116499 0.199023116499 0.149267337374 0.384000000000 + 9 0.149267337374 0.149267337374 0.199023116499 0.384000000000 + 10 0.149267337374 0.149267337374 0.149267337374 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 69.931433682000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 69.936225237000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 69.958306668000 (SEC) + + + ------------------------------------------- + RELAX CELL : 41 + RELAX IONS : 1 (in total: 41) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 41 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000001676679 + Error Threshold = 0.000000001075 + + Energy Rydberg eV + E_KohnSham -553.644082989175 -7532.714192637657 + E_Harris -553.644083657417 -7532.714201729547 + E_Fermi +0.831189486782 +11.308913137937 + + PW ALGORITHM --------------- ION= 41 ELEC= 2-------------------------------- + + Density error is 0.000000697088 + Error Threshold = 0.000000003811 + + Energy Rydberg eV + E_KohnSham -553.644082490074 -7532.714185847030 + E_Harris -553.644083018646 -7532.714193038632 + E_Fermi +0.831178639342 +11.308765550940 + + PW ALGORITHM --------------- ION= 41 ELEC= 3-------------------------------- + + Density error is 0.000000032188 + Error Threshold = 0.000000001584 + + Energy Rydberg eV + E_KohnSham -553.644082670772 -7532.714188305558 + E_Harris -553.644082696911 -7532.714188661202 + E_band -143.152848434129 -1947.694423634535 + E_one_elec -336.057889874164 -4572.302160145127 + E_Hartree +137.203556272414 +1866.750151168468 + E_xc -62.652882100453 -852.436192688368 + E_Ewald -292.136825283175 -3974.725419481642 + E_demet -0.000041685394 -0.000567158888 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831159518347 +11.308505396448 + + charge density convergence is achieved + final etot is -7532.714188305558 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.264971 0.016000 + 2 -92.260102 0.016000 + 3 -92.260102 0.016000 + 4 -92.260102 0.016000 + 5 -53.763910 0.016000 + 6 -53.763910 0.016000 + 7 -53.763910 0.016000 + 8 -53.750435 0.016000 + 9 -53.750435 0.016000 + 10 -53.750435 0.016000 + 11 -53.750435 0.016000 + 12 -53.750435 0.016000 + 13 -53.750435 0.016000 + 14 -53.741123 0.016000 + 15 -53.741123 0.016000 + 16 -53.741123 0.016000 + 17 -0.079507 0.016000 + 18 8.201981 0.016000 + 19 8.201981 0.016000 + 20 8.201981 0.016000 + 21 9.581109 0.016000 + 22 9.581109 0.016000 + 23 9.581109 0.016000 + 24 16.502719 0.000000 + 25 16.502719 0.000000 + 26 16.502719 0.000000 + 27 16.836790 0.000000 + 28 16.836790 0.000000 + 29 16.836790 0.000000 + 30 16.836790 0.000000 + 31 16.836790 0.000000 + 32 16.836790 0.000000 + + 2/10 kpoint (Cartesian) = 0.199023 0.000000 0.000000 (439 pws) + 1 -92.264264 0.096000 + 2 -92.260292 0.096000 + 3 -92.259375 0.096000 + 4 -92.259375 0.096000 + 5 -53.762621 0.096000 + 6 -53.762621 0.096000 + 7 -53.761769 0.096000 + 8 -53.751720 0.096000 + 9 -53.751720 0.096000 + 10 -53.750464 0.096000 + 11 -53.750464 0.096000 + 12 -53.749545 0.096000 + 13 -53.749545 0.096000 + 14 -53.743334 0.096000 + 15 -53.742011 0.096000 + 16 -53.742011 0.096000 + 17 0.286961 0.096000 + 18 5.653557 0.096000 + 19 8.538088 0.096000 + 20 8.538088 0.096000 + 21 9.930726 0.096000 + 22 9.930726 0.096000 + 23 12.766585 0.000000 + 24 13.606070 0.000000 + 25 13.606070 0.000000 + 26 15.113597 0.000000 + 27 15.113597 0.000000 + 28 16.864906 0.000000 + 29 17.150494 0.000000 + 30 17.150494 0.000000 + 31 20.416565 0.000000 + 32 20.416565 0.000000 + + 3/10 kpoint (Cartesian) = 0.149267 0.000000 0.000000 (438 pws) + 1 -92.262846 0.096000 + 2 -92.260102 0.096000 + 3 -92.259600 0.096000 + 4 -92.259600 0.096000 + 5 -53.759250 0.096000 + 6 -53.759250 0.096000 + 7 -53.756129 0.096000 + 8 -53.755086 0.096000 + 9 -53.755086 0.096000 + 10 -53.750512 0.096000 + 11 -53.750511 0.096000 + 12 -53.749088 0.096000 + 13 -53.747215 0.096000 + 14 -53.747215 0.096000 + 15 -53.744337 0.096000 + 16 -53.744337 0.096000 + 17 1.380284 0.096000 + 18 3.182081 0.096000 + 19 9.547920 0.096000 + 20 9.547920 0.096000 + 21 10.913150 0.096000 + 22 10.913150 0.096000 + 23 11.235746 0.095993 + 24 11.235746 0.095993 + 25 12.942433 0.000000 + 26 12.942433 0.000000 + 27 17.143141 0.000000 + 28 17.947067 0.000000 + 29 18.092554 0.000000 + 30 18.092554 0.000000 + 31 19.662707 0.000000 + 32 19.662707 0.000000 + + 4/10 kpoint (Cartesian) = 0.199023 0.199023 0.000000 (440 pws) + 1 -92.264808 0.192000 + 2 -92.260152 0.192000 + 3 -92.260152 0.192000 + 4 -92.258721 0.192000 + 5 -53.761371 0.192000 + 6 -53.761161 0.192000 + 7 -53.761161 0.192000 + 8 -53.753862 0.192000 + 9 -53.750792 0.192000 + 10 -53.750792 0.192000 + 11 -53.749308 0.192000 + 12 -53.749308 0.192000 + 13 -53.749221 0.192000 + 14 -53.746338 0.192000 + 15 -53.742937 0.192000 + 16 -53.741688 0.192000 + 17 0.652385 0.192000 + 18 6.004392 0.192000 + 19 6.004392 0.192000 + 20 8.874436 0.192000 + 21 10.225159 0.192000 + 22 11.281885 0.176015 + 23 13.081796 0.000000 + 24 13.081796 0.000000 + 25 13.945466 0.000000 + 26 13.945466 0.000000 + 27 15.463608 0.000000 + 28 15.463608 0.000000 + 29 17.469111 0.000000 + 30 19.009110 0.000000 + 31 19.077935 0.000000 + 32 20.128881 0.000000 + + 5/10 kpoint (Cartesian) = 0.199023 0.149267 0.000000 (440 pws) + 1 -92.262382 0.384000 + 2 -92.260953 0.384000 + 3 -92.260013 0.384000 + 4 -92.259990 0.384000 + 5 -53.759417 0.384000 + 6 -53.758099 0.384000 + 7 -53.757135 0.384000 + 8 -53.756810 0.384000 + 9 -53.754058 0.384000 + 10 -53.751640 0.384000 + 11 -53.748814 0.384000 + 12 -53.748600 0.384000 + 13 -53.748363 0.384000 + 14 -53.746452 0.384000 + 15 -53.745362 0.384000 + 16 -53.743375 0.384000 + 17 1.742737 0.384000 + 18 3.539774 0.384000 + 19 7.051394 0.384000 + 20 8.769741 0.384000 + 21 9.884995 0.384000 + 22 11.405922 0.000000 + 23 11.573925 0.000000 + 24 13.013094 0.000000 + 25 14.313567 0.000000 + 26 14.962962 0.000000 + 27 15.869574 0.000000 + 28 16.316850 0.000000 + 29 16.655130 0.000000 + 30 17.576232 0.000000 + 31 17.988241 0.000000 + 32 21.745492 0.000000 + + 6/10 kpoint (Cartesian) = 0.149267 0.149267 0.000000 (435 pws) + 1 -92.260789 0.192000 + 2 -92.260747 0.192000 + 3 -92.260746 0.192000 + 4 -92.259925 0.192000 + 5 -53.758523 0.192000 + 6 -53.758523 0.192000 + 7 -53.758522 0.192000 + 8 -53.755655 0.192000 + 9 -53.755088 0.192000 + 10 -53.751369 0.192000 + 11 -53.751369 0.192000 + 12 -53.748048 0.192000 + 13 -53.746369 0.192000 + 14 -53.745672 0.192000 + 15 -53.745671 0.192000 + 16 -53.743492 0.192000 + 17 2.824399 0.192000 + 18 4.607495 0.192000 + 19 4.607495 0.192000 + 20 6.367424 0.192000 + 21 10.897673 0.192000 + 22 12.448726 0.000000 + 23 12.589225 0.000000 + 24 12.589225 0.000000 + 25 14.140224 0.000000 + 26 14.140224 0.000000 + 27 14.283168 0.000000 + 28 15.813197 0.000000 + 29 18.502049 0.000000 + 30 18.502049 0.000000 + 31 19.370870 0.000000 + 32 21.271306 0.000000 + + 7/10 kpoint (Cartesian) = 0.199023 0.199023 0.199023 (439 pws) + 1 -92.263284 0.128000 + 2 -92.259816 0.128000 + 3 -92.259816 0.128000 + 4 -92.259815 0.128000 + 5 -53.761012 0.128000 + 6 -53.761012 0.128000 + 7 -53.761012 0.128000 + 8 -53.751773 0.128000 + 9 -53.751773 0.128000 + 10 -53.751773 0.128000 + 11 -53.749379 0.128000 + 12 -53.748501 0.128000 + 13 -53.748501 0.128000 + 14 -53.748501 0.128000 + 15 -53.742406 0.128000 + 16 -53.742406 0.128000 + 17 1.016823 0.128000 + 18 6.354163 0.128000 + 19 6.354163 0.128000 + 20 6.354163 0.128000 + 21 11.510794 0.000000 + 22 11.510794 0.000000 + 23 11.510794 0.000000 + 24 13.492707 0.000000 + 25 13.492707 0.000000 + 26 13.492707 0.000000 + 27 16.583664 0.000000 + 28 17.783723 0.000000 + 29 17.783723 0.000000 + 30 17.783723 0.000000 + 31 19.425049 0.000000 + 32 19.425049 0.000000 + + 8/10 kpoint (Cartesian) = 0.199023 0.199023 0.149267 (439 pws) + 1 -92.261815 0.384000 + 2 -92.261314 0.384000 + 3 -92.259351 0.384000 + 4 -92.259351 0.384000 + 5 -53.760761 0.384000 + 6 -53.760761 0.384000 + 7 -53.758821 0.384000 + 8 -53.754484 0.384000 + 9 -53.752765 0.384000 + 10 -53.752765 0.384000 + 11 -53.747802 0.384000 + 12 -53.747802 0.384000 + 13 -53.747526 0.384000 + 14 -53.746615 0.384000 + 15 -53.744288 0.384000 + 16 -53.743842 0.384000 + 17 2.104247 0.384000 + 18 3.896607 0.384000 + 19 7.393385 0.384000 + 20 7.393385 0.384000 + 21 9.152769 0.384000 + 22 9.152769 0.384000 + 23 12.551690 0.000000 + 24 14.250106 0.000000 + 25 14.468533 0.000000 + 26 14.468533 0.000000 + 27 16.223154 0.000000 + 28 16.223154 0.000000 + 29 17.816553 0.000000 + 30 18.728790 0.000000 + 31 20.304772 0.000000 + 32 20.441263 0.000000 + + 9/10 kpoint (Cartesian) = 0.149267 0.149267 0.199023 (435 pws) + 1 -92.261267 0.384000 + 2 -92.260371 0.384000 + 3 -92.260371 0.384000 + 4 -92.260194 0.384000 + 5 -53.761984 0.384000 + 6 -53.761228 0.384000 + 7 -53.761228 0.384000 + 8 -53.758748 0.384000 + 9 -53.750707 0.384000 + 10 -53.748716 0.384000 + 11 -53.748716 0.384000 + 12 -53.746093 0.384000 + 13 -53.745927 0.384000 + 14 -53.745645 0.384000 + 15 -53.745645 0.384000 + 16 -53.743765 0.384000 + 17 3.183138 0.384000 + 18 4.961613 0.384000 + 19 4.961613 0.384000 + 20 6.712387 0.384000 + 21 8.465431 0.384000 + 22 10.181908 0.384000 + 23 10.181908 0.384000 + 24 11.894182 0.000000 + 25 15.508827 0.000000 + 26 17.129772 0.000000 + 27 17.129772 0.000000 + 28 18.760066 0.000000 + 29 18.832009 0.000000 + 30 18.832009 0.000000 + 31 19.687864 0.000000 + 32 21.582275 0.000000 + + 10/10 kpoint (Cartesian) = 0.149267 0.149267 0.149267 (440 pws) + 1 -92.260633 0.128000 + 2 -92.260633 0.128000 + 3 -92.260633 0.128000 + 4 -92.260223 0.128000 + 5 -53.764047 0.128000 + 6 -53.764047 0.128000 + 7 -53.764047 0.128000 + 8 -53.762713 0.128000 + 9 -53.746209 0.128000 + 10 -53.746209 0.128000 + 11 -53.746209 0.128000 + 12 -53.745371 0.128000 + 13 -53.745371 0.128000 + 14 -53.745371 0.128000 + 15 -53.744482 0.128000 + 16 -53.744482 0.128000 + 17 4.253866 0.128000 + 18 6.014942 0.128000 + 19 6.014942 0.128000 + 20 6.014942 0.128000 + 21 7.787063 0.128000 + 22 7.787063 0.128000 + 23 7.787063 0.128000 + 24 9.514014 0.128000 + 25 19.736644 0.000000 + 26 19.736644 0.000000 + 27 19.736644 0.000000 + 28 20.640320 0.000000 + 29 20.640320 0.000000 + 30 20.640320 0.000000 + 31 22.229328 0.000000 + 32 22.229328 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.644217 +0.000000 -0.000000 + +0.000000 +0.644217 +0.000000 + -0.000000 +0.000000 +0.644217 + TOTAL-PRESSURE: +0.644217 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009816784283 +2.009816784283 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009816784283 +0.000000000000 +2.009816784283 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009816784283 +2.009816784283 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.354505902195 + Volume (A^3)) = +64.957358313525 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019847933116 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019847933116 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019847933116 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248765629108 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248765629108 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248765629108 + DONE : SETUP UNITCELL Time : 71.363556580000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019847933116 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019847933116 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019847933116 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522110908851 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 71.399711084000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199012503286 0.000000000000 0.000000000000 0.096000000000 + 3 0.149259377465 0.000000000000 0.000000000000 0.096000000000 + 4 0.199012503286 0.199012503286 0.000000000000 0.192000000000 + 5 0.199012503286 0.149259377465 0.000000000000 0.384000000000 + 6 0.149259377465 0.149259377465 0.000000000000 0.192000000000 + 7 0.199012503286 0.199012503286 0.199012503286 0.128000000000 + 8 0.199012503286 0.199012503286 0.149259377465 0.384000000000 + 9 0.149259377465 0.149259377465 0.199012503286 0.384000000000 + 10 0.149259377465 0.149259377465 0.149259377465 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 71.400326354000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 71.405107053000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 71.427192745000 (SEC) + + + ------------------------------------------- + RELAX CELL : 42 + RELAX IONS : 1 (in total: 42) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 42 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000001094713 + Error Threshold = 0.000000000707 + + Energy Rydberg eV + E_KohnSham -553.644082926057 -7532.714191778886 + E_Harris -553.644083361859 -7532.714197708278 + E_Fermi +0.830970903495 +11.305939159746 + + PW ALGORITHM --------------- ION= 42 ELEC= 2-------------------------------- + + Density error is 0.000000454930 + Error Threshold = 0.000000002488 + + Energy Rydberg eV + E_KohnSham -553.644082600763 -7532.714187353033 + E_Harris -553.644082945265 -7532.714192040222 + E_Fermi +0.830979616273 +11.306057703161 + + PW ALGORITHM --------------- ION= 42 ELEC= 3-------------------------------- + + Density error is 0.000000020850 + Error Threshold = 0.000000001034 + + Energy Rydberg eV + E_KohnSham -553.644082718305 -7532.714188952283 + E_Harris -553.644082735249 -7532.714189182807 + E_band -143.155288329717 -1947.727620117054 + E_one_elec -336.080713544220 -4572.612692107161 + E_Hartree +137.210127799715 +1866.839561384321 + E_xc -62.652208646209 -852.427029873305 + E_Ewald -292.121246639444 -3974.513461159785 + E_demet -0.000041688148 -0.000567196354 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830994954935 +11.306266396369 + + charge density convergence is achieved + final etot is -7532.714188952283 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.264699 0.016000 + 2 -92.259832 0.016000 + 3 -92.259832 0.016000 + 4 -92.259832 0.016000 + 5 -53.764553 0.016000 + 6 -53.764553 0.016000 + 7 -53.764553 0.016000 + 8 -53.751086 0.016000 + 9 -53.751086 0.016000 + 10 -53.751086 0.016000 + 11 -53.751085 0.016000 + 12 -53.751085 0.016000 + 13 -53.751085 0.016000 + 14 -53.741779 0.016000 + 15 -53.741779 0.016000 + 16 -53.741779 0.016000 + 17 -0.080498 0.016000 + 18 8.200272 0.016000 + 19 8.200272 0.016000 + 20 8.200272 0.016000 + 21 9.579052 0.016000 + 22 9.579052 0.016000 + 23 9.579052 0.016000 + 24 16.500479 0.000000 + 25 16.500479 0.000000 + 26 16.500479 0.000000 + 27 16.834005 0.000000 + 28 16.834005 0.000000 + 29 16.834005 0.000000 + 30 16.834005 0.000000 + 31 16.834005 0.000000 + 32 16.834005 0.000000 + + 2/10 kpoint (Cartesian) = 0.199013 0.000000 0.000000 (439 pws) + 1 -92.263991 0.096000 + 2 -92.260021 0.096000 + 3 -92.259104 0.096000 + 4 -92.259103 0.096000 + 5 -53.763265 0.096000 + 6 -53.763265 0.096000 + 7 -53.762413 0.096000 + 8 -53.752370 0.096000 + 9 -53.752370 0.096000 + 10 -53.751115 0.096000 + 11 -53.751115 0.096000 + 12 -53.750196 0.096000 + 13 -53.750196 0.096000 + 14 -53.743988 0.096000 + 15 -53.742666 0.096000 + 16 -53.742666 0.096000 + 17 0.285933 0.096000 + 18 5.652006 0.096000 + 19 8.536349 0.096000 + 20 8.536349 0.096000 + 21 9.928650 0.096000 + 22 9.928650 0.096000 + 23 12.764319 0.000000 + 24 13.603866 0.000000 + 25 13.603866 0.000000 + 26 15.110852 0.000000 + 27 15.110852 0.000000 + 28 16.862627 0.000000 + 29 17.147684 0.000000 + 30 17.147684 0.000000 + 31 20.413672 0.000000 + 32 20.413672 0.000000 + + 3/10 kpoint (Cartesian) = 0.149259 0.000000 0.000000 (438 pws) + 1 -92.262574 0.096000 + 2 -92.259830 0.096000 + 3 -92.259329 0.096000 + 4 -92.259329 0.096000 + 5 -53.759896 0.096000 + 6 -53.759896 0.096000 + 7 -53.756776 0.096000 + 8 -53.755734 0.096000 + 9 -53.755734 0.096000 + 10 -53.751162 0.096000 + 11 -53.751162 0.096000 + 12 -53.749739 0.096000 + 13 -53.747867 0.096000 + 14 -53.747867 0.096000 + 15 -53.744991 0.096000 + 16 -53.744991 0.096000 + 17 1.379145 0.096000 + 18 3.180763 0.096000 + 19 9.546089 0.096000 + 20 9.546089 0.096000 + 21 10.911099 0.096000 + 22 10.911099 0.096000 + 23 11.233760 0.095992 + 24 11.233760 0.095992 + 25 12.939739 0.000000 + 26 12.939739 0.000000 + 27 17.140484 0.000000 + 28 17.944672 0.000000 + 29 18.089669 0.000000 + 30 18.089669 0.000000 + 31 19.659698 0.000000 + 32 19.659698 0.000000 + + 4/10 kpoint (Cartesian) = 0.199013 0.199013 0.000000 (440 pws) + 1 -92.264536 0.192000 + 2 -92.259882 0.192000 + 3 -92.259881 0.192000 + 4 -92.258449 0.192000 + 5 -53.762016 0.192000 + 6 -53.761805 0.192000 + 7 -53.761805 0.192000 + 8 -53.754510 0.192000 + 9 -53.751442 0.192000 + 10 -53.751442 0.192000 + 11 -53.749960 0.192000 + 12 -53.749959 0.192000 + 13 -53.749873 0.192000 + 14 -53.746991 0.192000 + 15 -53.743592 0.192000 + 16 -53.742343 0.192000 + 17 0.651320 0.192000 + 18 6.002808 0.192000 + 19 6.002808 0.192000 + 20 8.872667 0.192000 + 21 10.223156 0.192000 + 22 11.279645 0.176016 + 23 13.079539 0.000000 + 24 13.079539 0.000000 + 25 13.943228 0.000000 + 26 13.943228 0.000000 + 27 15.460804 0.000000 + 28 15.460804 0.000000 + 29 17.466273 0.000000 + 30 19.006371 0.000000 + 31 19.075022 0.000000 + 32 20.125784 0.000000 + + 5/10 kpoint (Cartesian) = 0.199013 0.149259 0.000000 (440 pws) + 1 -92.262110 0.384000 + 2 -92.260681 0.384000 + 3 -92.259742 0.384000 + 4 -92.259719 0.384000 + 5 -53.760063 0.384000 + 6 -53.758746 0.384000 + 7 -53.757782 0.384000 + 8 -53.757457 0.384000 + 9 -53.754707 0.384000 + 10 -53.752289 0.384000 + 11 -53.749465 0.384000 + 12 -53.749252 0.384000 + 13 -53.749014 0.384000 + 14 -53.747104 0.384000 + 15 -53.746016 0.384000 + 16 -53.744029 0.384000 + 17 1.741561 0.384000 + 18 3.538421 0.384000 + 19 7.049716 0.384000 + 20 8.767929 0.384000 + 21 9.883133 0.384000 + 22 11.403614 0.000000 + 23 11.571907 0.000000 + 24 13.010811 0.000000 + 25 14.310862 0.000000 + 26 14.960623 0.000000 + 27 15.866871 0.000000 + 28 16.314189 0.000000 + 29 16.652623 0.000000 + 30 17.573344 0.000000 + 31 17.985329 0.000000 + 32 21.742483 0.000000 + + 6/10 kpoint (Cartesian) = 0.149259 0.149259 0.000000 (435 pws) + 1 -92.260516 0.192000 + 2 -92.260475 0.192000 + 3 -92.260475 0.192000 + 4 -92.259653 0.192000 + 5 -53.759169 0.192000 + 6 -53.759169 0.192000 + 7 -53.759168 0.192000 + 8 -53.756302 0.192000 + 9 -53.755736 0.192000 + 10 -53.752019 0.192000 + 11 -53.752019 0.192000 + 12 -53.748699 0.192000 + 13 -53.747022 0.192000 + 14 -53.746325 0.192000 + 15 -53.746325 0.192000 + 16 -53.744146 0.192000 + 17 2.823116 0.192000 + 18 4.606039 0.192000 + 19 4.606039 0.192000 + 20 6.365805 0.192000 + 21 10.895717 0.192000 + 22 12.446320 0.000000 + 23 12.587110 0.000000 + 24 12.587110 0.000000 + 25 14.137671 0.000000 + 26 14.137671 0.000000 + 27 14.280891 0.000000 + 28 15.810471 0.000000 + 29 18.499123 0.000000 + 30 18.499123 0.000000 + 31 19.367866 0.000000 + 32 21.268133 0.000000 + + 7/10 kpoint (Cartesian) = 0.199013 0.199013 0.199013 (439 pws) + 1 -92.263011 0.128000 + 2 -92.259544 0.128000 + 3 -92.259544 0.128000 + 4 -92.259544 0.128000 + 5 -53.761657 0.128000 + 6 -53.761657 0.128000 + 7 -53.761657 0.128000 + 8 -53.752423 0.128000 + 9 -53.752423 0.128000 + 10 -53.752423 0.128000 + 11 -53.750030 0.128000 + 12 -53.749153 0.128000 + 13 -53.749152 0.128000 + 14 -53.749152 0.128000 + 15 -53.743061 0.128000 + 16 -53.743061 0.128000 + 17 1.015720 0.128000 + 18 6.352548 0.128000 + 19 6.352548 0.128000 + 20 6.352548 0.128000 + 21 11.508709 0.000000 + 22 11.508709 0.000000 + 23 11.508709 0.000000 + 24 13.490310 0.000000 + 25 13.490310 0.000000 + 26 13.490310 0.000000 + 27 16.581066 0.000000 + 28 17.780859 0.000000 + 29 17.780859 0.000000 + 30 17.780859 0.000000 + 31 19.422094 0.000000 + 32 19.422094 0.000000 + + 8/10 kpoint (Cartesian) = 0.199013 0.199013 0.149259 (439 pws) + 1 -92.261542 0.384000 + 2 -92.261043 0.384000 + 3 -92.259079 0.384000 + 4 -92.259079 0.384000 + 5 -53.761406 0.384000 + 6 -53.761406 0.384000 + 7 -53.759467 0.384000 + 8 -53.755132 0.384000 + 9 -53.753414 0.384000 + 10 -53.753414 0.384000 + 11 -53.748454 0.384000 + 12 -53.748454 0.384000 + 13 -53.748178 0.384000 + 14 -53.747268 0.384000 + 15 -53.744942 0.384000 + 16 -53.744496 0.384000 + 17 2.103035 0.384000 + 18 3.895219 0.384000 + 19 7.391689 0.384000 + 20 7.391689 0.384000 + 21 9.150858 0.384000 + 22 9.150858 0.384000 + 23 12.549480 0.000000 + 24 14.247729 0.000000 + 25 14.466106 0.000000 + 26 14.466106 0.000000 + 27 16.220382 0.000000 + 28 16.220382 0.000000 + 29 17.813808 0.000000 + 30 18.725850 0.000000 + 31 20.301705 0.000000 + 32 20.438177 0.000000 + + 9/10 kpoint (Cartesian) = 0.149259 0.149259 0.199013 (435 pws) + 1 -92.260995 0.384000 + 2 -92.260099 0.384000 + 3 -92.260099 0.384000 + 4 -92.259922 0.384000 + 5 -53.762628 0.384000 + 6 -53.761872 0.384000 + 7 -53.761872 0.384000 + 8 -53.759393 0.384000 + 9 -53.751357 0.384000 + 10 -53.749367 0.384000 + 11 -53.749367 0.384000 + 12 -53.746746 0.384000 + 13 -53.746580 0.384000 + 14 -53.746298 0.384000 + 15 -53.746298 0.384000 + 16 -53.744419 0.384000 + 17 3.181819 0.384000 + 18 4.960124 0.384000 + 19 4.960124 0.384000 + 20 6.710749 0.384000 + 21 8.463577 0.384000 + 22 10.179909 0.384000 + 23 10.179909 0.384000 + 24 11.892022 0.000000 + 25 15.506249 0.000000 + 26 17.127064 0.000000 + 27 17.127064 0.000000 + 28 18.757164 0.000000 + 29 18.829038 0.000000 + 30 18.829038 0.000000 + 31 19.684834 0.000000 + 32 21.579067 0.000000 + + 10/10 kpoint (Cartesian) = 0.149259 0.149259 0.149259 (440 pws) + 1 -92.260361 0.128000 + 2 -92.260361 0.128000 + 3 -92.260361 0.128000 + 4 -92.259951 0.128000 + 5 -53.764690 0.128000 + 6 -53.764690 0.128000 + 7 -53.764690 0.128000 + 8 -53.763356 0.128000 + 9 -53.746862 0.128000 + 10 -53.746862 0.128000 + 11 -53.746862 0.128000 + 12 -53.746025 0.128000 + 13 -53.746024 0.128000 + 14 -53.746024 0.128000 + 15 -53.745136 0.128000 + 16 -53.745136 0.128000 + 17 4.252444 0.128000 + 18 6.013366 0.128000 + 19 6.013366 0.128000 + 20 6.013366 0.128000 + 21 7.785266 0.128000 + 22 7.785266 0.128000 + 23 7.785266 0.128000 + 24 9.512069 0.128000 + 25 19.733684 0.000000 + 26 19.733684 0.000000 + 27 19.733684 0.000000 + 28 20.637211 0.000000 + 29 20.637211 0.000000 + 30 20.637211 0.000000 + 31 22.226072 0.000000 + 32 22.226072 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.363150 +0.000000 +0.000000 + +0.000000 -0.363150 +0.000000 + +0.000000 +0.000000 -0.363150 + TOTAL-PRESSURE: -0.363150 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009923966558 +2.009923966558 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009923966558 +0.000000000000 +2.009923966558 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009923966558 +2.009923966558 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.337610612329 + Volume (A^3)) = +64.954854692864 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019796287421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019796287421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019796287421 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248768825209 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248768825209 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248768825209 + DONE : SETUP UNITCELL Time : 72.830527198000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019796287421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019796287421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019796287421 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.521885790488 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 72.866660932000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199015060167 0.000000000000 0.000000000000 0.096000000000 + 3 0.149261295125 0.000000000000 0.000000000000 0.096000000000 + 4 0.199015060167 0.199015060167 0.000000000000 0.192000000000 + 5 0.199015060167 0.149261295125 0.000000000000 0.384000000000 + 6 0.149261295125 0.149261295125 0.000000000000 0.192000000000 + 7 0.199015060167 0.199015060167 0.199015060167 0.128000000000 + 8 0.199015060167 0.199015060167 0.149261295125 0.384000000000 + 9 0.149261295125 0.149261295125 0.199015060167 0.384000000000 + 10 0.149261295125 0.149261295125 0.149261295125 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 72.869597572000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 72.874382967000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 72.896422807000 (SEC) + + + ------------------------------------------- + RELAX CELL : 43 + RELAX IONS : 1 (in total: 43) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 43 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000047287 + Error Threshold = 0.000000000030 + + Energy Rydberg eV + E_KohnSham -553.644082709836 -7532.714188837056 + E_Harris -553.644082746377 -7532.714189334220 + E_band -143.152840266978 -1947.694312514735 + E_one_elec -336.074604312932 -4572.529571751248 + E_Hartree +137.207812748172 +1866.808063492175 + E_xc -62.652249691716 -852.427588326075 + E_Ewald -292.124999766105 -3974.564525067694 + E_demet -0.000041687256 -0.000567184215 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831036666616 +11.306833912906 + + charge density convergence is achieved + final etot is -7532.714188837056 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.263621 0.016000 + 2 -92.258753 0.016000 + 3 -92.258753 0.016000 + 4 -92.258753 0.016000 + 5 -53.763732 0.016000 + 6 -53.763732 0.016000 + 7 -53.763732 0.016000 + 8 -53.750263 0.016000 + 9 -53.750263 0.016000 + 10 -53.750263 0.016000 + 11 -53.750262 0.016000 + 12 -53.750262 0.016000 + 13 -53.750262 0.016000 + 14 -53.740954 0.016000 + 15 -53.740954 0.016000 + 16 -53.740954 0.016000 + 17 -0.080248 0.016000 + 18 8.200696 0.016000 + 19 8.200696 0.016000 + 20 8.200696 0.016000 + 21 9.579568 0.016000 + 22 9.579568 0.016000 + 23 9.579568 0.016000 + 24 16.500991 0.000000 + 25 16.500991 0.000000 + 26 16.500991 0.000000 + 27 16.834715 0.000000 + 28 16.834715 0.000000 + 29 16.834715 0.000000 + 30 16.834715 0.000000 + 31 16.834715 0.000000 + 32 16.834715 0.000000 + + 2/10 kpoint (Cartesian) = 0.199015 0.000000 0.000000 (439 pws) + 1 -92.262913 0.096000 + 2 -92.258942 0.096000 + 3 -92.258025 0.096000 + 4 -92.258025 0.096000 + 5 -53.762445 0.096000 + 6 -53.762445 0.096000 + 7 -53.761592 0.096000 + 8 -53.751547 0.096000 + 9 -53.751547 0.096000 + 10 -53.750292 0.096000 + 11 -53.750292 0.096000 + 12 -53.749373 0.096000 + 13 -53.749373 0.096000 + 14 -53.743164 0.096000 + 15 -53.741842 0.096000 + 16 -53.741842 0.096000 + 17 0.286192 0.096000 + 18 5.652395 0.096000 + 19 8.536779 0.096000 + 20 8.536779 0.096000 + 21 9.929170 0.096000 + 22 9.929170 0.096000 + 23 12.764881 0.000000 + 24 13.604402 0.000000 + 25 13.604402 0.000000 + 26 15.111557 0.000000 + 27 15.111557 0.000000 + 28 16.863149 0.000000 + 29 17.148399 0.000000 + 30 17.148399 0.000000 + 31 20.414376 0.000000 + 32 20.414376 0.000000 + + 3/10 kpoint (Cartesian) = 0.149261 0.000000 0.000000 (438 pws) + 1 -92.261496 0.096000 + 2 -92.258751 0.096000 + 3 -92.258251 0.096000 + 4 -92.258250 0.096000 + 5 -53.759075 0.096000 + 6 -53.759075 0.096000 + 7 -53.755955 0.096000 + 8 -53.754912 0.096000 + 9 -53.754912 0.096000 + 10 -53.750339 0.096000 + 11 -53.750339 0.096000 + 12 -53.748916 0.096000 + 13 -53.747044 0.096000 + 14 -53.747044 0.096000 + 15 -53.744167 0.096000 + 16 -53.744167 0.096000 + 17 1.379432 0.096000 + 18 3.181095 0.096000 + 19 9.546540 0.096000 + 20 9.546540 0.096000 + 21 10.911604 0.096000 + 22 10.911604 0.096000 + 23 11.234247 0.095992 + 24 11.234247 0.095992 + 25 12.940442 0.000000 + 26 12.940442 0.000000 + 27 17.141138 0.000000 + 28 17.945223 0.000000 + 29 18.090401 0.000000 + 30 18.090401 0.000000 + 31 19.660456 0.000000 + 32 19.660456 0.000000 + + 4/10 kpoint (Cartesian) = 0.199015 0.199015 0.000000 (440 pws) + 1 -92.263458 0.192000 + 2 -92.258803 0.192000 + 3 -92.258802 0.192000 + 4 -92.257370 0.192000 + 5 -53.761195 0.192000 + 6 -53.760985 0.192000 + 7 -53.760984 0.192000 + 8 -53.753688 0.192000 + 9 -53.750620 0.192000 + 10 -53.750619 0.192000 + 11 -53.749137 0.192000 + 12 -53.749136 0.192000 + 13 -53.749050 0.192000 + 14 -53.746168 0.192000 + 15 -53.742767 0.192000 + 16 -53.741519 0.192000 + 17 0.651588 0.192000 + 18 6.003205 0.192000 + 19 6.003205 0.192000 + 20 8.873104 0.192000 + 21 10.223651 0.192000 + 22 11.280213 0.176015 + 23 13.080096 0.000000 + 24 13.080096 0.000000 + 25 13.943773 0.000000 + 26 13.943773 0.000000 + 27 15.461527 0.000000 + 28 15.461527 0.000000 + 29 17.466995 0.000000 + 30 19.007036 0.000000 + 31 19.075738 0.000000 + 32 20.126565 0.000000 + + 5/10 kpoint (Cartesian) = 0.199015 0.149261 0.000000 (440 pws) + 1 -92.261031 0.384000 + 2 -92.259603 0.384000 + 3 -92.258663 0.384000 + 4 -92.258641 0.384000 + 5 -53.759241 0.384000 + 6 -53.757924 0.384000 + 7 -53.756960 0.384000 + 8 -53.756635 0.384000 + 9 -53.753885 0.384000 + 10 -53.751467 0.384000 + 11 -53.748642 0.384000 + 12 -53.748428 0.384000 + 13 -53.748191 0.384000 + 14 -53.746281 0.384000 + 15 -53.745192 0.384000 + 16 -53.743205 0.384000 + 17 1.741858 0.384000 + 18 3.538761 0.384000 + 19 7.050135 0.384000 + 20 8.768378 0.384000 + 21 9.883591 0.384000 + 22 11.404200 0.000000 + 23 11.572401 0.000000 + 24 13.011376 0.000000 + 25 14.311559 0.000000 + 26 14.961192 0.000000 + 27 15.867555 0.000000 + 28 16.314855 0.000000 + 29 16.653232 0.000000 + 30 17.574076 0.000000 + 31 17.986066 0.000000 + 32 21.743213 0.000000 + + 6/10 kpoint (Cartesian) = 0.149261 0.149261 0.000000 (435 pws) + 1 -92.259438 0.192000 + 2 -92.259397 0.192000 + 3 -92.259396 0.192000 + 4 -92.258575 0.192000 + 5 -53.758348 0.192000 + 6 -53.758347 0.192000 + 7 -53.758347 0.192000 + 8 -53.755480 0.192000 + 9 -53.754914 0.192000 + 10 -53.751197 0.192000 + 11 -53.751196 0.192000 + 12 -53.747876 0.192000 + 13 -53.746198 0.192000 + 14 -53.745501 0.192000 + 15 -53.745501 0.192000 + 16 -53.743322 0.192000 + 17 2.823439 0.192000 + 18 4.606405 0.192000 + 19 4.606405 0.192000 + 20 6.366210 0.192000 + 21 10.896197 0.192000 + 22 12.446930 0.000000 + 23 12.587627 0.000000 + 24 12.587627 0.000000 + 25 14.138317 0.000000 + 26 14.138317 0.000000 + 27 14.281446 0.000000 + 28 15.811162 0.000000 + 29 18.499859 0.000000 + 30 18.499859 0.000000 + 31 19.368626 0.000000 + 32 21.268918 0.000000 + + 7/10 kpoint (Cartesian) = 0.199015 0.199015 0.199015 (439 pws) + 1 -92.261933 0.128000 + 2 -92.258466 0.128000 + 3 -92.258465 0.128000 + 4 -92.258465 0.128000 + 5 -53.760836 0.128000 + 6 -53.760836 0.128000 + 7 -53.760836 0.128000 + 8 -53.751601 0.128000 + 9 -53.751600 0.128000 + 10 -53.751600 0.128000 + 11 -53.749207 0.128000 + 12 -53.748329 0.128000 + 13 -53.748329 0.128000 + 14 -53.748329 0.128000 + 15 -53.742237 0.128000 + 16 -53.742237 0.128000 + 17 1.015998 0.128000 + 18 6.352952 0.128000 + 19 6.352952 0.128000 + 20 6.352952 0.128000 + 21 11.509224 0.000000 + 22 11.509224 0.000000 + 23 11.509224 0.000000 + 24 13.490911 0.000000 + 25 13.490911 0.000000 + 26 13.490911 0.000000 + 27 16.581707 0.000000 + 28 17.781587 0.000000 + 29 17.781587 0.000000 + 30 17.781587 0.000000 + 31 19.422822 0.000000 + 32 19.422822 0.000000 + + 8/10 kpoint (Cartesian) = 0.199015 0.199015 0.149261 (439 pws) + 1 -92.260464 0.384000 + 2 -92.259964 0.384000 + 3 -92.258001 0.384000 + 4 -92.258000 0.384000 + 5 -53.760585 0.384000 + 6 -53.760585 0.384000 + 7 -53.758645 0.384000 + 8 -53.754310 0.384000 + 9 -53.752592 0.384000 + 10 -53.752592 0.384000 + 11 -53.747630 0.384000 + 12 -53.747630 0.384000 + 13 -53.747354 0.384000 + 14 -53.746445 0.384000 + 15 -53.744118 0.384000 + 16 -53.743672 0.384000 + 17 2.103340 0.384000 + 18 3.895568 0.384000 + 19 7.392111 0.384000 + 20 7.392111 0.384000 + 21 9.151336 0.384000 + 22 9.151336 0.384000 + 23 12.550027 0.000000 + 24 14.248317 0.000000 + 25 14.466708 0.000000 + 26 14.466708 0.000000 + 27 16.221087 0.000000 + 28 16.221087 0.000000 + 29 17.814486 0.000000 + 30 18.726594 0.000000 + 31 20.302477 0.000000 + 32 20.438942 0.000000 + + 9/10 kpoint (Cartesian) = 0.149261 0.149261 0.199015 (435 pws) + 1 -92.259916 0.384000 + 2 -92.259021 0.384000 + 3 -92.259020 0.384000 + 4 -92.258844 0.384000 + 5 -53.761807 0.384000 + 6 -53.761051 0.384000 + 7 -53.761051 0.384000 + 8 -53.758572 0.384000 + 9 -53.750534 0.384000 + 10 -53.748544 0.384000 + 11 -53.748544 0.384000 + 12 -53.745922 0.384000 + 13 -53.745756 0.384000 + 14 -53.745474 0.384000 + 15 -53.745474 0.384000 + 16 -53.743595 0.384000 + 17 3.182151 0.384000 + 18 4.960497 0.384000 + 19 4.960497 0.384000 + 20 6.711157 0.384000 + 21 8.464041 0.384000 + 22 10.180407 0.384000 + 23 10.180407 0.384000 + 24 11.892558 0.000000 + 25 15.506893 0.000000 + 26 17.127737 0.000000 + 27 17.127737 0.000000 + 28 18.757889 0.000000 + 29 18.829787 0.000000 + 30 18.829787 0.000000 + 31 19.685599 0.000000 + 32 21.579862 0.000000 + + 10/10 kpoint (Cartesian) = 0.149261 0.149261 0.149261 (440 pws) + 1 -92.259283 0.128000 + 2 -92.259283 0.128000 + 3 -92.259283 0.128000 + 4 -92.258873 0.128000 + 5 -53.763870 0.128000 + 6 -53.763870 0.128000 + 7 -53.763870 0.128000 + 8 -53.762536 0.128000 + 9 -53.746039 0.128000 + 10 -53.746038 0.128000 + 11 -53.746038 0.128000 + 12 -53.745201 0.128000 + 13 -53.745201 0.128000 + 14 -53.745200 0.128000 + 15 -53.744312 0.128000 + 16 -53.744312 0.128000 + 17 4.252801 0.128000 + 18 6.013760 0.128000 + 19 6.013760 0.128000 + 20 6.013760 0.128000 + 21 7.785717 0.128000 + 22 7.785717 0.128000 + 23 7.785717 0.128000 + 24 9.512555 0.128000 + 25 19.734419 0.000000 + 26 19.734419 0.000000 + 27 19.734419 0.000000 + 28 20.637994 0.000000 + 29 20.637994 0.000000 + 30 20.637994 0.000000 + 31 22.226890 0.000000 + 32 22.226890 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.522389 +0.000000 +0.000000 + +0.000000 -0.522389 +0.000000 + +0.000000 +0.000000 -0.522389 + TOTAL-PRESSURE: -0.522389 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009898143711 +2.009898143711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009898143711 +0.000000000000 +2.009898143711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009898143711 +2.009898143711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.405709239961 + Volume (A^3)) = +64.964945856286 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.020004443896 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020004443896 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020004443896 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248755943919 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248755943919 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248755943919 + DONE : SETUP UNITCELL Time : 73.653442634000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.020004443896 +0.000000000000 +0.000000000000 + +0.000000000000 +4.020004443896 +0.000000000000 + +0.000000000000 +0.000000000000 +4.020004443896 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522793123528 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 73.689332409000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199004755135 0.000000000000 0.000000000000 0.096000000000 + 3 0.149253566351 0.000000000000 0.000000000000 0.096000000000 + 4 0.199004755135 0.199004755135 0.000000000000 0.192000000000 + 5 0.199004755135 0.149253566351 0.000000000000 0.384000000000 + 6 0.149253566351 0.149253566351 0.000000000000 0.192000000000 + 7 0.199004755135 0.199004755135 0.199004755135 0.128000000000 + 8 0.199004755135 0.199004755135 0.149253566351 0.384000000000 + 9 0.149253566351 0.149253566351 0.199004755135 0.384000000000 + 10 0.149253566351 0.149253566351 0.149253566351 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 73.690249785000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 73.695032029000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 73.717090806000 (SEC) + + + ------------------------------------------- + RELAX CELL : 44 + RELAX IONS : 1 (in total: 44) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 44 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000001317943 + Error Threshold = 0.000000000871 + + Energy Rydberg eV + E_KohnSham -553.644082956337 -7532.714192190864 + E_Harris -553.644083484227 -7532.714199373177 + E_Fermi +0.830841426600 +11.304177536204 + + PW ALGORITHM --------------- ION= 44 ELEC= 2-------------------------------- + + Density error is 0.000000547957 + Error Threshold = 0.000000002995 + + Energy Rydberg eV + E_KohnSham -553.644082561435 -7532.714186817944 + E_Harris -553.644082979389 -7532.714192504510 + E_Fermi +0.830851292173 +11.304311764211 + + PW ALGORITHM --------------- ION= 44 ELEC= 3-------------------------------- + + Density error is 0.000000025423 + Error Threshold = 0.000000001245 + + Energy Rydberg eV + E_KohnSham -553.644082704626 -7532.714188766162 + E_Harris -553.644082725265 -7532.714189046967 + E_band -143.160272925045 -1947.795439015734 + E_one_elec -336.098381886644 -4572.853082238349 + E_Hartree +137.216131902858 +1866.921251398449 + E_xc -62.651917543406 -852.423069216489 + E_Ewald -292.109873486776 -3974.358721479275 + E_demet -0.000041690658 -0.000567230499 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830868748095 +11.304549264216 + + charge density convergence is achieved + final etot is -7532.714188766162 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.266337 0.016000 + 2 -92.261473 0.016000 + 3 -92.261472 0.016000 + 4 -92.261472 0.016000 + 5 -53.766199 0.016000 + 6 -53.766199 0.016000 + 7 -53.766199 0.016000 + 8 -53.752738 0.016000 + 9 -53.752738 0.016000 + 10 -53.752738 0.016000 + 11 -53.752738 0.016000 + 12 -53.752738 0.016000 + 13 -53.752738 0.016000 + 14 -53.743436 0.016000 + 15 -53.743436 0.016000 + 16 -53.743436 0.016000 + 17 -0.081266 0.016000 + 18 8.198975 0.016000 + 19 8.198975 0.016000 + 20 8.198975 0.016000 + 21 9.577491 0.016000 + 22 9.577491 0.016000 + 23 9.577491 0.016000 + 24 16.498854 0.000000 + 25 16.498854 0.000000 + 26 16.498854 0.000000 + 27 16.831871 0.000000 + 28 16.831871 0.000000 + 29 16.831871 0.000000 + 30 16.831871 0.000000 + 31 16.831871 0.000000 + 32 16.831871 0.000000 + + 2/10 kpoint (Cartesian) = 0.199005 0.000000 0.000000 (439 pws) + 1 -92.265630 0.096000 + 2 -92.261661 0.096000 + 3 -92.260743 0.096000 + 4 -92.260743 0.096000 + 5 -53.764912 0.096000 + 6 -53.764912 0.096000 + 7 -53.764060 0.096000 + 8 -53.754022 0.096000 + 9 -53.754022 0.096000 + 10 -53.752767 0.096000 + 11 -53.752767 0.096000 + 12 -53.751849 0.096000 + 13 -53.751849 0.096000 + 14 -53.745644 0.096000 + 15 -53.744323 0.096000 + 16 -53.744323 0.096000 + 17 0.285136 0.096000 + 18 5.650821 0.096000 + 19 8.535030 0.096000 + 20 8.535030 0.096000 + 21 9.927077 0.096000 + 22 9.927077 0.096000 + 23 12.762609 0.000000 + 24 13.602214 0.000000 + 25 13.602214 0.000000 + 26 15.108741 0.000000 + 27 15.108741 0.000000 + 28 16.860973 0.000000 + 29 17.145533 0.000000 + 30 17.145533 0.000000 + 31 20.411511 0.000000 + 32 20.411511 0.000000 + + 3/10 kpoint (Cartesian) = 0.149254 0.000000 0.000000 (438 pws) + 1 -92.264213 0.096000 + 2 -92.261468 0.096000 + 3 -92.260969 0.096000 + 4 -92.260969 0.096000 + 5 -53.761544 0.096000 + 6 -53.761544 0.096000 + 7 -53.758426 0.096000 + 8 -53.757384 0.096000 + 9 -53.757384 0.096000 + 10 -53.752815 0.096000 + 11 -53.752814 0.096000 + 12 -53.751392 0.096000 + 13 -53.749521 0.096000 + 14 -53.749521 0.096000 + 15 -53.746647 0.096000 + 16 -53.746647 0.096000 + 17 1.378265 0.096000 + 18 3.179750 0.096000 + 19 9.544704 0.096000 + 20 9.544704 0.096000 + 21 10.909565 0.096000 + 22 10.909565 0.096000 + 23 11.232264 0.095992 + 24 11.232264 0.095992 + 25 12.937645 0.000000 + 26 12.937646 0.000000 + 27 17.138493 0.000000 + 28 17.942932 0.000000 + 29 18.087466 0.000000 + 30 18.087466 0.000000 + 31 19.657407 0.000000 + 32 19.657407 0.000000 + + 4/10 kpoint (Cartesian) = 0.199005 0.199005 0.000000 (440 pws) + 1 -92.266176 0.192000 + 2 -92.261521 0.192000 + 3 -92.261521 0.192000 + 4 -92.260088 0.192000 + 5 -53.763663 0.192000 + 6 -53.763453 0.192000 + 7 -53.763453 0.192000 + 8 -53.756161 0.192000 + 9 -53.753095 0.192000 + 10 -53.753094 0.192000 + 11 -53.751613 0.192000 + 12 -53.751613 0.192000 + 13 -53.751526 0.192000 + 14 -53.748646 0.192000 + 15 -53.745248 0.192000 + 16 -53.744000 0.192000 + 17 0.650495 0.192000 + 18 6.001599 0.192000 + 19 6.001599 0.192000 + 20 8.871326 0.192000 + 21 10.221653 0.192000 + 22 11.277928 0.176016 + 23 13.077844 0.000000 + 24 13.077844 0.000000 + 25 13.941552 0.000000 + 26 13.941552 0.000000 + 27 15.458643 0.000000 + 28 15.458643 0.000000 + 29 17.464101 0.000000 + 30 19.004326 0.000000 + 31 19.072838 0.000000 + 32 20.123430 0.000000 + + 5/10 kpoint (Cartesian) = 0.199005 0.149254 0.000000 (440 pws) + 1 -92.263748 0.384000 + 2 -92.262320 0.384000 + 3 -92.261382 0.384000 + 4 -92.261359 0.384000 + 5 -53.761711 0.384000 + 6 -53.760394 0.384000 + 7 -53.759431 0.384000 + 8 -53.759106 0.384000 + 9 -53.756358 0.384000 + 10 -53.753941 0.384000 + 11 -53.751119 0.384000 + 12 -53.750905 0.384000 + 13 -53.750668 0.384000 + 14 -53.748759 0.384000 + 15 -53.747671 0.384000 + 16 -53.745685 0.384000 + 17 1.740654 0.384000 + 18 3.537382 0.384000 + 19 7.048439 0.384000 + 20 8.766559 0.384000 + 21 9.881726 0.384000 + 22 11.401852 0.000000 + 23 11.570388 0.000000 + 24 13.009096 0.000000 + 25 14.308773 0.000000 + 26 14.958873 0.000000 + 27 15.864809 0.000000 + 28 16.312180 0.000000 + 29 16.650750 0.000000 + 30 17.571141 0.000000 + 31 17.983113 0.000000 + 32 21.740238 0.000000 + + 6/10 kpoint (Cartesian) = 0.149254 0.149254 0.000000 (435 pws) + 1 -92.262154 0.192000 + 2 -92.262115 0.192000 + 3 -92.262114 0.192000 + 4 -92.261293 0.192000 + 5 -53.760818 0.192000 + 6 -53.760817 0.192000 + 7 -53.760817 0.192000 + 8 -53.757952 0.192000 + 9 -53.757386 0.192000 + 10 -53.753671 0.192000 + 11 -53.753671 0.192000 + 12 -53.750353 0.192000 + 13 -53.748677 0.192000 + 14 -53.747980 0.192000 + 15 -53.747980 0.192000 + 16 -53.745802 0.192000 + 17 2.822129 0.192000 + 18 4.604925 0.192000 + 19 4.604925 0.192000 + 20 6.364572 0.192000 + 21 10.894242 0.192000 + 22 12.444484 0.000000 + 23 12.585522 0.000000 + 24 12.585522 0.000000 + 25 14.135727 0.000000 + 26 14.135727 0.000000 + 27 14.279185 0.000000 + 28 15.808393 0.000000 + 29 18.496901 0.000000 + 30 18.496901 0.000000 + 31 19.365575 0.000000 + 32 21.265750 0.000000 + + 7/10 kpoint (Cartesian) = 0.199005 0.199005 0.199005 (439 pws) + 1 -92.264650 0.128000 + 2 -92.261184 0.128000 + 3 -92.261183 0.128000 + 4 -92.261183 0.128000 + 5 -53.763304 0.128000 + 6 -53.763304 0.128000 + 7 -53.763304 0.128000 + 8 -53.754075 0.128000 + 9 -53.754075 0.128000 + 10 -53.754075 0.128000 + 11 -53.751683 0.128000 + 12 -53.750806 0.128000 + 13 -53.750806 0.128000 + 14 -53.750806 0.128000 + 15 -53.744718 0.128000 + 16 -53.744718 0.128000 + 17 1.014868 0.128000 + 18 6.351316 0.128000 + 19 6.351316 0.128000 + 20 6.351316 0.128000 + 21 11.507136 0.000000 + 22 11.507136 0.000000 + 23 11.507136 0.000000 + 24 13.488493 0.000000 + 25 13.488493 0.000000 + 26 13.488493 0.000000 + 27 16.579110 0.000000 + 28 17.778670 0.000000 + 29 17.778670 0.000000 + 30 17.778670 0.000000 + 31 19.419877 0.000000 + 32 19.419877 0.000000 + + 8/10 kpoint (Cartesian) = 0.199005 0.199005 0.149254 (439 pws) + 1 -92.263181 0.384000 + 2 -92.262682 0.384000 + 3 -92.260718 0.384000 + 4 -92.260718 0.384000 + 5 -53.763053 0.384000 + 6 -53.763053 0.384000 + 7 -53.761115 0.384000 + 8 -53.756782 0.384000 + 9 -53.755066 0.384000 + 10 -53.755066 0.384000 + 11 -53.750108 0.384000 + 12 -53.750107 0.384000 + 13 -53.749832 0.384000 + 14 -53.748923 0.384000 + 15 -53.746597 0.384000 + 16 -53.746152 0.384000 + 17 2.102101 0.384000 + 18 3.894155 0.384000 + 19 7.390401 0.384000 + 20 7.390401 0.384000 + 21 9.149404 0.384000 + 22 9.149404 0.384000 + 23 12.547811 0.000000 + 24 14.245936 0.000000 + 25 14.464279 0.000000 + 26 14.464279 0.000000 + 27 16.218263 0.000000 + 28 16.218263 0.000000 + 29 17.811746 0.000000 + 30 18.723608 0.000000 + 31 20.299372 0.000000 + 32 20.435853 0.000000 + + 9/10 kpoint (Cartesian) = 0.149254 0.149254 0.199005 (435 pws) + 1 -92.262634 0.384000 + 2 -92.261738 0.384000 + 3 -92.261738 0.384000 + 4 -92.261562 0.384000 + 5 -53.764275 0.384000 + 6 -53.763519 0.384000 + 7 -53.763519 0.384000 + 8 -53.761042 0.384000 + 9 -53.753010 0.384000 + 10 -53.751021 0.384000 + 11 -53.751021 0.384000 + 12 -53.748401 0.384000 + 13 -53.748235 0.384000 + 14 -53.747953 0.384000 + 15 -53.747953 0.384000 + 16 -53.746075 0.384000 + 17 3.180806 0.384000 + 18 4.958986 0.384000 + 19 4.958986 0.384000 + 20 6.709503 0.384000 + 21 8.462163 0.384000 + 22 10.178393 0.384000 + 23 10.178393 0.384000 + 24 11.890388 0.000000 + 25 15.504299 0.000000 + 26 17.125021 0.000000 + 27 17.125021 0.000000 + 28 18.754968 0.000000 + 29 18.826780 0.000000 + 30 18.826780 0.000000 + 31 19.682525 0.000000 + 32 21.576656 0.000000 + + 10/10 kpoint (Cartesian) = 0.149254 0.149254 0.149254 (440 pws) + 1 -92.262001 0.128000 + 2 -92.262001 0.128000 + 3 -92.262001 0.128000 + 4 -92.261589 0.128000 + 5 -53.766336 0.128000 + 6 -53.766336 0.128000 + 7 -53.766336 0.128000 + 8 -53.765003 0.128000 + 9 -53.748517 0.128000 + 10 -53.748516 0.128000 + 11 -53.748516 0.128000 + 12 -53.747680 0.128000 + 13 -53.747680 0.128000 + 14 -53.747679 0.128000 + 15 -53.746791 0.128000 + 16 -53.746791 0.128000 + 17 4.251355 0.128000 + 18 6.012166 0.128000 + 19 6.012166 0.128000 + 20 6.012166 0.128000 + 21 7.783895 0.128000 + 22 7.783895 0.128000 + 23 7.783895 0.128000 + 24 9.510591 0.128000 + 25 19.731452 0.000000 + 26 19.731452 0.000000 + 27 19.731452 0.000000 + 28 20.634847 0.000000 + 29 20.634847 0.000000 + 30 20.634847 0.000000 + 31 22.223598 0.000000 + 32 22.223598 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.512700 -0.000000 +0.000000 + -0.000000 -0.512700 -0.000000 + +0.000000 -0.000000 -0.512700 + TOTAL-PRESSURE: -0.512700 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.010002221948 +2.010002221948 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.010002221948 +0.000000000000 +2.010002221948 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.010002221948 +2.010002221948 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.387066910290 + Volume (A^3)) = +64.962183351345 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019947462194 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019947462194 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019947462194 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248759469969 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248759469969 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248759469969 + DONE : SETUP UNITCELL Time : 75.126336713000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019947462194 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019947462194 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019947462194 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522544746047 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 75.162816745000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199007575975 0.000000000000 0.000000000000 0.096000000000 + 3 0.149255681982 0.000000000000 0.000000000000 0.096000000000 + 4 0.199007575975 0.199007575975 0.000000000000 0.192000000000 + 5 0.199007575975 0.149255681982 0.000000000000 0.384000000000 + 6 0.149255681982 0.149255681982 0.000000000000 0.192000000000 + 7 0.199007575975 0.199007575975 0.199007575975 0.128000000000 + 8 0.199007575975 0.199007575975 0.149255681982 0.384000000000 + 9 0.149255681982 0.149255681982 0.199007575975 0.384000000000 + 10 0.149255681982 0.149255681982 0.149255681982 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 75.163037748000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 75.167832058000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 75.189874114000 (SEC) + + + ------------------------------------------- + RELAX CELL : 45 + RELAX IONS : 1 (in total: 45) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 45 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000057545 + Error Threshold = 0.000000000037 + + Energy Rydberg eV + E_KohnSham -553.644082708609 -7532.714188820354 + E_Harris -553.644082753079 -7532.714189425405 + E_band -143.157569159383 -1947.758652396686 + E_one_elec -336.091641327565 -4572.761372227164 + E_Hartree +137.213577359109 +1866.886495047681 + E_xc -62.651962982832 -852.423687451598 + E_Ewald -292.114014067686 -3974.415056972683 + E_demet -0.000041689635 -0.000567216588 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830914810585 +11.305175976550 + + charge density convergence is achieved + final etot is -7532.714188820354 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.265148 0.016000 + 2 -92.260282 0.016000 + 3 -92.260282 0.016000 + 4 -92.260282 0.016000 + 5 -53.765292 0.016000 + 6 -53.765292 0.016000 + 7 -53.765292 0.016000 + 8 -53.751829 0.016000 + 9 -53.751829 0.016000 + 10 -53.751829 0.016000 + 11 -53.751829 0.016000 + 12 -53.751829 0.016000 + 13 -53.751829 0.016000 + 14 -53.742525 0.016000 + 15 -53.742525 0.016000 + 16 -53.742525 0.016000 + 17 -0.080990 0.016000 + 18 8.199443 0.016000 + 19 8.199443 0.016000 + 20 8.199443 0.016000 + 21 9.578061 0.016000 + 22 9.578061 0.016000 + 23 9.578061 0.016000 + 24 16.499420 0.000000 + 25 16.499420 0.000000 + 26 16.499420 0.000000 + 27 16.832655 0.000000 + 28 16.832655 0.000000 + 29 16.832655 0.000000 + 30 16.832655 0.000000 + 31 16.832655 0.000000 + 32 16.832655 0.000000 + + 2/10 kpoint (Cartesian) = 0.199008 0.000000 0.000000 (439 pws) + 1 -92.264440 0.096000 + 2 -92.260471 0.096000 + 3 -92.259553 0.096000 + 4 -92.259553 0.096000 + 5 -53.764005 0.096000 + 6 -53.764005 0.096000 + 7 -53.763153 0.096000 + 8 -53.753113 0.096000 + 9 -53.753113 0.096000 + 10 -53.751858 0.096000 + 11 -53.751858 0.096000 + 12 -53.750939 0.096000 + 13 -53.750939 0.096000 + 14 -53.744734 0.096000 + 15 -53.743412 0.096000 + 16 -53.743412 0.096000 + 17 0.285423 0.096000 + 18 5.651250 0.096000 + 19 8.535505 0.096000 + 20 8.535505 0.096000 + 21 9.927651 0.096000 + 22 9.927651 0.096000 + 23 12.763231 0.000000 + 24 13.602806 0.000000 + 25 13.602806 0.000000 + 26 15.109520 0.000000 + 27 15.109520 0.000000 + 28 16.861550 0.000000 + 29 17.146323 0.000000 + 30 17.146323 0.000000 + 31 20.412288 0.000000 + 32 20.412288 0.000000 + + 3/10 kpoint (Cartesian) = 0.149256 0.000000 0.000000 (438 pws) + 1 -92.263023 0.096000 + 2 -92.260278 0.096000 + 3 -92.259779 0.096000 + 4 -92.259778 0.096000 + 5 -53.760637 0.096000 + 6 -53.760637 0.096000 + 7 -53.757518 0.096000 + 8 -53.756476 0.096000 + 9 -53.756476 0.096000 + 10 -53.751906 0.096000 + 11 -53.751905 0.096000 + 12 -53.750483 0.096000 + 13 -53.748612 0.096000 + 14 -53.748612 0.096000 + 15 -53.745736 0.096000 + 16 -53.745736 0.096000 + 17 1.378582 0.096000 + 18 3.180117 0.096000 + 19 9.545203 0.096000 + 20 9.545203 0.096000 + 21 10.910122 0.096000 + 22 10.910122 0.096000 + 23 11.232802 0.095992 + 24 11.232802 0.095992 + 25 12.938422 0.000000 + 26 12.938422 0.000000 + 27 17.139215 0.000000 + 28 17.943540 0.000000 + 29 18.088273 0.000000 + 30 18.088273 0.000000 + 31 19.658245 0.000000 + 32 19.658245 0.000000 + + 4/10 kpoint (Cartesian) = 0.199008 0.199008 0.000000 (440 pws) + 1 -92.264986 0.192000 + 2 -92.260331 0.192000 + 3 -92.260331 0.192000 + 4 -92.258898 0.192000 + 5 -53.762756 0.192000 + 6 -53.762546 0.192000 + 7 -53.762546 0.192000 + 8 -53.755253 0.192000 + 9 -53.752186 0.192000 + 10 -53.752185 0.192000 + 11 -53.750703 0.192000 + 12 -53.750703 0.192000 + 13 -53.750617 0.192000 + 14 -53.747736 0.192000 + 15 -53.744337 0.192000 + 16 -53.743089 0.192000 + 17 0.650792 0.192000 + 18 6.002037 0.192000 + 19 6.002037 0.192000 + 20 8.871809 0.192000 + 21 10.222200 0.192000 + 22 11.278555 0.176016 + 23 13.078459 0.000000 + 24 13.078459 0.000000 + 25 13.942153 0.000000 + 26 13.942153 0.000000 + 27 15.459441 0.000000 + 28 15.459441 0.000000 + 29 17.464898 0.000000 + 30 19.005060 0.000000 + 31 19.073629 0.000000 + 32 20.124292 0.000000 + + 5/10 kpoint (Cartesian) = 0.199008 0.149256 0.000000 (440 pws) + 1 -92.262559 0.384000 + 2 -92.261130 0.384000 + 3 -92.260191 0.384000 + 4 -92.260169 0.384000 + 5 -53.760803 0.384000 + 6 -53.759487 0.384000 + 7 -53.758523 0.384000 + 8 -53.758199 0.384000 + 9 -53.755449 0.384000 + 10 -53.753032 0.384000 + 11 -53.750209 0.384000 + 12 -53.749996 0.384000 + 13 -53.749758 0.384000 + 14 -53.747849 0.384000 + 15 -53.746761 0.384000 + 16 -53.744775 0.384000 + 17 1.740982 0.384000 + 18 3.537758 0.384000 + 19 7.048902 0.384000 + 20 8.767055 0.384000 + 21 9.882232 0.384000 + 22 11.402499 0.000000 + 23 11.570934 0.000000 + 24 13.009720 0.000000 + 25 14.309543 0.000000 + 26 14.959501 0.000000 + 27 15.865565 0.000000 + 28 16.312914 0.000000 + 29 16.651422 0.000000 + 30 17.571948 0.000000 + 31 17.983926 0.000000 + 32 21.741044 0.000000 + + 6/10 kpoint (Cartesian) = 0.149256 0.149256 0.000000 (435 pws) + 1 -92.260965 0.192000 + 2 -92.260924 0.192000 + 3 -92.260924 0.192000 + 4 -92.260103 0.192000 + 5 -53.759910 0.192000 + 6 -53.759910 0.192000 + 7 -53.759909 0.192000 + 8 -53.757044 0.192000 + 9 -53.756478 0.192000 + 10 -53.752762 0.192000 + 11 -53.752762 0.192000 + 12 -53.749443 0.192000 + 13 -53.747767 0.192000 + 14 -53.747070 0.192000 + 15 -53.747069 0.192000 + 16 -53.744891 0.192000 + 17 2.822486 0.192000 + 18 4.605329 0.192000 + 19 4.605329 0.192000 + 20 6.365019 0.192000 + 21 10.894772 0.192000 + 22 12.445158 0.000000 + 23 12.586092 0.000000 + 24 12.586092 0.000000 + 25 14.136441 0.000000 + 26 14.136441 0.000000 + 27 14.279797 0.000000 + 28 15.809157 0.000000 + 29 18.497713 0.000000 + 30 18.497713 0.000000 + 31 19.366414 0.000000 + 32 21.266617 0.000000 + + 7/10 kpoint (Cartesian) = 0.199008 0.199008 0.199008 (439 pws) + 1 -92.263460 0.128000 + 2 -92.259994 0.128000 + 3 -92.259993 0.128000 + 4 -92.259993 0.128000 + 5 -53.762397 0.128000 + 6 -53.762397 0.128000 + 7 -53.762397 0.128000 + 8 -53.753166 0.128000 + 9 -53.753166 0.128000 + 10 -53.753166 0.128000 + 11 -53.750774 0.128000 + 12 -53.749897 0.128000 + 13 -53.749897 0.128000 + 14 -53.749896 0.128000 + 15 -53.743807 0.128000 + 16 -53.743807 0.128000 + 17 1.015175 0.128000 + 18 6.351762 0.128000 + 19 6.351762 0.128000 + 20 6.351762 0.128000 + 21 11.507705 0.000000 + 22 11.507705 0.000000 + 23 11.507705 0.000000 + 24 13.489155 0.000000 + 25 13.489155 0.000000 + 26 13.489155 0.000000 + 27 16.579818 0.000000 + 28 17.779473 0.000000 + 29 17.779473 0.000000 + 30 17.779473 0.000000 + 31 19.420680 0.000000 + 32 19.420681 0.000000 + + 8/10 kpoint (Cartesian) = 0.199008 0.199008 0.149256 (439 pws) + 1 -92.261991 0.384000 + 2 -92.261492 0.384000 + 3 -92.259528 0.384000 + 4 -92.259528 0.384000 + 5 -53.762146 0.384000 + 6 -53.762146 0.384000 + 7 -53.760208 0.384000 + 8 -53.755874 0.384000 + 9 -53.754157 0.384000 + 10 -53.754157 0.384000 + 11 -53.749198 0.384000 + 12 -53.749198 0.384000 + 13 -53.748922 0.384000 + 14 -53.748013 0.384000 + 15 -53.745687 0.384000 + 16 -53.745241 0.384000 + 17 2.102438 0.384000 + 18 3.894540 0.384000 + 19 7.390867 0.384000 + 20 7.390867 0.384000 + 21 9.149932 0.384000 + 22 9.149932 0.384000 + 23 12.548415 0.000000 + 24 14.246586 0.000000 + 25 14.464943 0.000000 + 26 14.464943 0.000000 + 27 16.219040 0.000000 + 28 16.219041 0.000000 + 29 17.812495 0.000000 + 30 18.724429 0.000000 + 31 20.300224 0.000000 + 32 20.436698 0.000000 + + 9/10 kpoint (Cartesian) = 0.149256 0.149256 0.199008 (435 pws) + 1 -92.261444 0.384000 + 2 -92.260548 0.384000 + 3 -92.260548 0.384000 + 4 -92.260371 0.384000 + 5 -53.763368 0.384000 + 6 -53.762612 0.384000 + 7 -53.762612 0.384000 + 8 -53.760134 0.384000 + 9 -53.752100 0.384000 + 10 -53.750111 0.384000 + 11 -53.750111 0.384000 + 12 -53.747491 0.384000 + 13 -53.747325 0.384000 + 14 -53.747043 0.384000 + 15 -53.747043 0.384000 + 16 -53.745165 0.384000 + 17 3.181172 0.384000 + 18 4.959398 0.384000 + 19 4.959398 0.384000 + 20 6.709954 0.384000 + 21 8.462676 0.384000 + 22 10.178943 0.384000 + 23 10.178943 0.384000 + 24 11.890980 0.000000 + 25 15.505010 0.000000 + 26 17.125764 0.000000 + 27 17.125764 0.000000 + 28 18.755769 0.000000 + 29 18.827606 0.000000 + 30 18.827606 0.000000 + 31 19.683370 0.000000 + 32 21.577534 0.000000 + + 10/10 kpoint (Cartesian) = 0.149256 0.149256 0.149256 (440 pws) + 1 -92.260811 0.128000 + 2 -92.260811 0.128000 + 3 -92.260811 0.128000 + 4 -92.260399 0.128000 + 5 -53.765430 0.128000 + 6 -53.765430 0.128000 + 7 -53.765430 0.128000 + 8 -53.764096 0.128000 + 9 -53.747607 0.128000 + 10 -53.747606 0.128000 + 11 -53.747606 0.128000 + 12 -53.746769 0.128000 + 13 -53.746769 0.128000 + 14 -53.746769 0.128000 + 15 -53.745881 0.128000 + 16 -53.745881 0.128000 + 17 4.251749 0.128000 + 18 6.012600 0.128000 + 19 6.012600 0.128000 + 20 6.012600 0.128000 + 21 7.784393 0.128000 + 22 7.784393 0.128000 + 23 7.784393 0.128000 + 24 9.511127 0.128000 + 25 19.732264 0.000000 + 26 19.732264 0.000000 + 27 19.732264 0.000000 + 28 20.635711 0.000000 + 29 20.635711 0.000000 + 30 20.635712 0.000000 + 31 22.224502 0.000000 + 32 22.224502 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.687754 +0.000000 -0.000000 + +0.000000 -0.687754 +0.000000 + -0.000000 +0.000000 -0.687754 + TOTAL-PRESSURE: -0.687754 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009973731097 +2.009973731097 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009973731097 +0.000000000000 +2.009973731097 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009973731097 +2.009973731097 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.337610612329 + Volume (A^3)) = +64.954854692864 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019796287421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019796287421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019796287421 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248768825209 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248768825209 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248768825209 + DONE : SETUP UNITCELL Time : 75.946182365000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019796287421 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019796287421 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019796287421 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.521885790488 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 75.982678999000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199015060167 0.000000000000 0.000000000000 0.096000000000 + 3 0.149261295125 0.000000000000 0.000000000000 0.096000000000 + 4 0.199015060167 0.199015060167 0.000000000000 0.192000000000 + 5 0.199015060167 0.149261295125 0.000000000000 0.384000000000 + 6 0.149261295125 0.149261295125 0.000000000000 0.192000000000 + 7 0.199015060167 0.199015060167 0.199015060167 0.128000000000 + 8 0.199015060167 0.199015060167 0.149261295125 0.384000000000 + 9 0.149261295125 0.149261295125 0.199015060167 0.384000000000 + 10 0.149261295125 0.149261295125 0.149261295125 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 75.982896367000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 75.987687206000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 76.009747643000 (SEC) + + + ------------------------------------------- + RELAX CELL : 46 + RELAX IONS : 1 (in total: 46) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 46 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000492042 + Error Threshold = 0.000000000315 + + Energy Rydberg eV + E_KohnSham -553.644082809999 -7532.714190199840 + E_Harris -553.644083005593 -7532.714192861030 + E_Fermi +0.831046138343 +11.306962782366 + + PW ALGORITHM --------------- ION= 46 ELEC= 2-------------------------------- + + Density error is 0.000000204657 + Error Threshold = 0.000000001118 + + Energy Rydberg eV + E_KohnSham -553.644082664040 -7532.714188213963 + E_Harris -553.644082818764 -7532.714190319091 + E_Fermi +0.831040334656 +11.306883819151 + + PW ALGORITHM --------------- ION= 46 ELEC= 3-------------------------------- + + Density error is 0.000000009485 + Error Threshold = 0.000000000465 + + Energy Rydberg eV + E_KohnSham -553.644082716859 -7532.714188932601 + E_Harris -553.644082724567 -7532.714189037472 + E_band -143.157069465982 -1947.751853719177 + E_one_elec -336.075958471748 -4572.547996027147 + E_Hartree +137.209436416512 +1866.830154633268 + E_xc -62.652519207745 -852.431255279781 + E_Ewald -292.124999766105 -3974.564525067694 + E_demet -0.000041687773 -0.000567191247 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.831030120848 +11.306744853155 + + charge density convergence is achieved + final etot is -7532.714188932601 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.266124 0.016000 + 2 -92.261257 0.016000 + 3 -92.261257 0.016000 + 4 -92.261257 0.016000 + 5 -53.765268 0.016000 + 6 -53.765268 0.016000 + 7 -53.765268 0.016000 + 8 -53.751800 0.016000 + 9 -53.751800 0.016000 + 10 -53.751800 0.016000 + 11 -53.751800 0.016000 + 12 -53.751800 0.016000 + 13 -53.751800 0.016000 + 14 -53.742492 0.016000 + 15 -53.742492 0.016000 + 16 -53.742492 0.016000 + 17 -0.080292 0.016000 + 18 8.200647 0.016000 + 19 8.200647 0.016000 + 20 8.200647 0.016000 + 21 9.579504 0.016000 + 22 9.579504 0.016000 + 23 9.579504 0.016000 + 24 16.501027 0.000000 + 25 16.501027 0.000000 + 26 16.501027 0.000000 + 27 16.834602 0.000000 + 28 16.834602 0.000000 + 29 16.834602 0.000000 + 30 16.834602 0.000000 + 31 16.834602 0.000000 + 32 16.834602 0.000000 + + 2/10 kpoint (Cartesian) = 0.199015 0.000000 0.000000 (439 pws) + 1 -92.265416 0.096000 + 2 -92.261446 0.096000 + 3 -92.260528 0.096000 + 4 -92.260528 0.096000 + 5 -53.763980 0.096000 + 6 -53.763980 0.096000 + 7 -53.763128 0.096000 + 8 -53.753084 0.096000 + 9 -53.753084 0.096000 + 10 -53.751829 0.096000 + 11 -53.751829 0.096000 + 12 -53.750910 0.096000 + 13 -53.750910 0.096000 + 14 -53.744702 0.096000 + 15 -53.743380 0.096000 + 16 -53.743380 0.096000 + 17 0.286146 0.096000 + 18 5.652341 0.096000 + 19 8.536732 0.096000 + 20 8.536732 0.096000 + 21 9.929108 0.096000 + 22 9.929108 0.096000 + 23 12.764824 0.000000 + 24 13.604365 0.000000 + 25 13.604365 0.000000 + 26 15.111434 0.000000 + 27 15.111434 0.000000 + 28 16.863184 0.000000 + 29 17.148288 0.000000 + 30 17.148288 0.000000 + 31 20.414333 0.000000 + 32 20.414333 0.000000 + + 3/10 kpoint (Cartesian) = 0.149261 0.000000 0.000000 (438 pws) + 1 -92.263999 0.096000 + 2 -92.261255 0.096000 + 3 -92.260754 0.096000 + 4 -92.260754 0.096000 + 5 -53.760610 0.096000 + 6 -53.760610 0.096000 + 7 -53.757491 0.096000 + 8 -53.756448 0.096000 + 9 -53.756448 0.096000 + 10 -53.751876 0.096000 + 11 -53.751876 0.096000 + 12 -53.750453 0.096000 + 13 -53.748581 0.096000 + 14 -53.748581 0.096000 + 15 -53.745705 0.096000 + 16 -53.745705 0.096000 + 17 1.379384 0.096000 + 18 3.181043 0.096000 + 19 9.546495 0.096000 + 20 9.546495 0.096000 + 21 10.911566 0.096000 + 22 10.911566 0.096000 + 23 11.234205 0.095992 + 24 11.234205 0.095992 + 25 12.940294 0.000000 + 26 12.940294 0.000000 + 27 17.141086 0.000000 + 28 17.945256 0.000000 + 29 18.090292 0.000000 + 30 18.090292 0.000000 + 31 19.660354 0.000000 + 32 19.660354 0.000000 + + 4/10 kpoint (Cartesian) = 0.199015 0.199015 0.000000 (440 pws) + 1 -92.265961 0.192000 + 2 -92.261306 0.192000 + 3 -92.261306 0.192000 + 4 -92.259874 0.192000 + 5 -53.762730 0.192000 + 6 -53.762520 0.192000 + 7 -53.762520 0.192000 + 8 -53.755225 0.192000 + 9 -53.752156 0.192000 + 10 -53.752156 0.192000 + 11 -53.750673 0.192000 + 12 -53.750673 0.192000 + 13 -53.750587 0.192000 + 14 -53.747705 0.192000 + 15 -53.744305 0.192000 + 16 -53.743057 0.192000 + 17 0.651542 0.192000 + 18 6.003151 0.192000 + 19 6.003151 0.192000 + 20 8.873057 0.192000 + 21 10.223609 0.192000 + 22 11.280124 0.176016 + 23 13.080048 0.000000 + 24 13.080048 0.000000 + 25 13.943736 0.000000 + 26 13.943736 0.000000 + 27 15.461396 0.000000 + 28 15.461396 0.000000 + 29 17.466883 0.000000 + 30 19.006997 0.000000 + 31 19.075682 0.000000 + 32 20.126461 0.000000 + + 5/10 kpoint (Cartesian) = 0.199015 0.149261 0.000000 (440 pws) + 1 -92.263535 0.384000 + 2 -92.262106 0.384000 + 3 -92.261167 0.384000 + 4 -92.261144 0.384000 + 5 -53.760777 0.384000 + 6 -53.759460 0.384000 + 7 -53.758496 0.384000 + 8 -53.758171 0.384000 + 9 -53.755421 0.384000 + 10 -53.753003 0.384000 + 11 -53.750179 0.384000 + 12 -53.749965 0.384000 + 13 -53.749728 0.384000 + 14 -53.747818 0.384000 + 15 -53.746729 0.384000 + 16 -53.744743 0.384000 + 17 1.741809 0.384000 + 18 3.538709 0.384000 + 19 7.050082 0.384000 + 20 8.768331 0.384000 + 21 9.883546 0.384000 + 22 11.404113 0.000000 + 23 11.572360 0.000000 + 24 13.011326 0.000000 + 25 14.311429 0.000000 + 26 14.961155 0.000000 + 27 15.867457 0.000000 + 28 16.314781 0.000000 + 29 16.653195 0.000000 + 30 17.573970 0.000000 + 31 17.985964 0.000000 + 32 21.743173 0.000000 + + 6/10 kpoint (Cartesian) = 0.149261 0.149261 0.000000 (435 pws) + 1 -92.261941 0.192000 + 2 -92.261900 0.192000 + 3 -92.261900 0.192000 + 4 -92.261078 0.192000 + 5 -53.759884 0.192000 + 6 -53.759884 0.192000 + 7 -53.759883 0.192000 + 8 -53.757016 0.192000 + 9 -53.756451 0.192000 + 10 -53.752733 0.192000 + 11 -53.752733 0.192000 + 12 -53.749413 0.192000 + 13 -53.747736 0.192000 + 14 -53.747039 0.192000 + 15 -53.747038 0.192000 + 16 -53.744860 0.192000 + 17 2.823388 0.192000 + 18 4.606352 0.192000 + 19 4.606352 0.192000 + 20 6.366157 0.192000 + 21 10.896154 0.192000 + 22 12.446841 0.000000 + 23 12.587587 0.000000 + 24 12.587587 0.000000 + 25 14.138227 0.000000 + 26 14.138227 0.000000 + 27 14.281407 0.000000 + 28 15.811063 0.000000 + 29 18.499764 0.000000 + 30 18.499764 0.000000 + 31 19.368518 0.000000 + 32 21.268848 0.000000 + + 7/10 kpoint (Cartesian) = 0.199015 0.199015 0.199015 (439 pws) + 1 -92.264436 0.128000 + 2 -92.260969 0.128000 + 3 -92.260969 0.128000 + 4 -92.260969 0.128000 + 5 -53.762372 0.128000 + 6 -53.762372 0.128000 + 7 -53.762372 0.128000 + 8 -53.753137 0.128000 + 9 -53.753137 0.128000 + 10 -53.753137 0.128000 + 11 -53.750744 0.128000 + 12 -53.749866 0.128000 + 13 -53.749866 0.128000 + 14 -53.749866 0.128000 + 15 -53.743775 0.128000 + 16 -53.743775 0.128000 + 17 1.015951 0.128000 + 18 6.352898 0.128000 + 19 6.352898 0.128000 + 20 6.352898 0.128000 + 21 11.509174 0.000000 + 22 11.509174 0.000000 + 23 11.509174 0.000000 + 24 13.490838 0.000000 + 25 13.490838 0.000000 + 26 13.490838 0.000000 + 27 16.581649 0.000000 + 28 17.781476 0.000000 + 29 17.781476 0.000000 + 30 17.781476 0.000000 + 31 19.422762 0.000000 + 32 19.422762 0.000000 + + 8/10 kpoint (Cartesian) = 0.199015 0.199015 0.149261 (439 pws) + 1 -92.262967 0.384000 + 2 -92.262468 0.384000 + 3 -92.260504 0.384000 + 4 -92.260504 0.384000 + 5 -53.762120 0.384000 + 6 -53.762120 0.384000 + 7 -53.760181 0.384000 + 8 -53.755846 0.384000 + 9 -53.754128 0.384000 + 10 -53.754128 0.384000 + 11 -53.749167 0.384000 + 12 -53.749167 0.384000 + 13 -53.748892 0.384000 + 14 -53.747982 0.384000 + 15 -53.745655 0.384000 + 16 -53.745209 0.384000 + 17 2.103291 0.384000 + 18 3.895515 0.384000 + 19 7.392061 0.384000 + 20 7.392061 0.384000 + 21 9.151275 0.384000 + 22 9.151275 0.384000 + 23 12.549971 0.000000 + 24 14.248260 0.000000 + 25 14.466649 0.000000 + 26 14.466649 0.000000 + 27 16.220979 0.000000 + 28 16.220979 0.000000 + 29 17.814426 0.000000 + 30 18.726487 0.000000 + 31 20.302375 0.000000 + 32 20.438868 0.000000 + + 9/10 kpoint (Cartesian) = 0.149261 0.149261 0.199015 (435 pws) + 1 -92.262420 0.384000 + 2 -92.261524 0.384000 + 3 -92.261524 0.384000 + 4 -92.261347 0.384000 + 5 -53.763343 0.384000 + 6 -53.762587 0.384000 + 7 -53.762587 0.384000 + 8 -53.760108 0.384000 + 9 -53.752071 0.384000 + 10 -53.750081 0.384000 + 11 -53.750081 0.384000 + 12 -53.747460 0.384000 + 13 -53.747294 0.384000 + 14 -53.747012 0.384000 + 15 -53.747012 0.384000 + 16 -53.745133 0.384000 + 17 3.182100 0.384000 + 18 4.960445 0.384000 + 19 4.960445 0.384000 + 20 6.711107 0.384000 + 21 8.463980 0.384000 + 22 10.180349 0.384000 + 23 10.180349 0.384000 + 24 11.892500 0.000000 + 25 15.506820 0.000000 + 26 17.127668 0.000000 + 27 17.127668 0.000000 + 28 18.757806 0.000000 + 29 18.829687 0.000000 + 30 18.829687 0.000000 + 31 19.685492 0.000000 + 32 21.579789 0.000000 + + 10/10 kpoint (Cartesian) = 0.149261 0.149261 0.149261 (440 pws) + 1 -92.261786 0.128000 + 2 -92.261786 0.128000 + 3 -92.261786 0.128000 + 4 -92.261376 0.128000 + 5 -53.765405 0.128000 + 6 -53.765405 0.128000 + 7 -53.765405 0.128000 + 8 -53.764071 0.128000 + 9 -53.747576 0.128000 + 10 -53.747576 0.128000 + 11 -53.747576 0.128000 + 12 -53.746738 0.128000 + 13 -53.746738 0.128000 + 14 -53.746738 0.128000 + 15 -53.745849 0.128000 + 16 -53.745849 0.128000 + 17 4.252749 0.128000 + 18 6.013709 0.128000 + 19 6.013709 0.128000 + 20 6.013709 0.128000 + 21 7.785655 0.128000 + 22 7.785655 0.128000 + 23 7.785655 0.128000 + 24 9.512495 0.128000 + 25 19.734345 0.000000 + 26 19.734345 0.000000 + 27 19.734345 0.000000 + 28 20.637890 0.000000 + 29 20.637890 0.000000 + 30 20.637890 0.000000 + 31 22.226785 0.000000 + 32 22.226785 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.312623 +0.000000 +0.000000 + +0.000000 +0.312623 -0.000000 + +0.000000 -0.000000 +0.312623 + TOTAL-PRESSURE: +0.312623 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009898143711 +2.009898143711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009898143711 +0.000000000000 +2.009898143711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009898143711 +2.009898143711 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.353065182510 + Volume (A^3)) = +64.957144821149 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019843529161 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019843529161 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019843529161 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248765901644 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248765901644 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248765901644 + DONE : SETUP UNITCELL Time : 77.416701183000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019843529161 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019843529161 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019843529161 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522091712457 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 77.453188240000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199012721315 0.000000000000 0.000000000000 0.096000000000 + 3 0.149259540986 0.000000000000 0.000000000000 0.096000000000 + 4 0.199012721315 0.199012721315 0.000000000000 0.192000000000 + 5 0.199012721315 0.149259540986 0.000000000000 0.384000000000 + 6 0.149259540986 0.149259540986 0.000000000000 0.192000000000 + 7 0.199012721315 0.199012721315 0.199012721315 0.128000000000 + 8 0.199012721315 0.199012721315 0.149259540986 0.384000000000 + 9 0.149259540986 0.149259540986 0.199012721315 0.384000000000 + 10 0.149259540986 0.149259540986 0.149259540986 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 77.453412327000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 77.458198805000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 77.480261557000 (SEC) + + + ------------------------------------------- + RELAX CELL : 47 + RELAX IONS : 1 (in total: 47) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 47 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000044408 + Error Threshold = 0.000000000028 + + Energy Rydberg eV + E_KohnSham -553.644082714425 -7532.714188899481 + E_Harris -553.644082748885 -7532.714189368339 + E_band -143.159990377465 -1947.791594758694 + E_one_elec -336.081755925291 -4572.626874429223 + E_Hartree +137.211804895156 +1866.862379438418 + E_xc -62.652523321621 -852.431311251935 + E_Ewald -292.121566673986 -3974.517815453116 + E_demet -0.000041688683 -0.000567203626 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830990695085 +11.306208438130 + + charge density convergence is achieved + final etot is -7532.714188899481 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.267500 0.016000 + 2 -92.262634 0.016000 + 3 -92.262634 0.016000 + 4 -92.262633 0.016000 + 5 -53.766269 0.016000 + 6 -53.766269 0.016000 + 7 -53.766269 0.016000 + 8 -53.752803 0.016000 + 9 -53.752803 0.016000 + 10 -53.752803 0.016000 + 11 -53.752803 0.016000 + 12 -53.752803 0.016000 + 13 -53.752803 0.016000 + 14 -53.743498 0.016000 + 15 -53.743498 0.016000 + 16 -53.743498 0.016000 + 17 -0.080530 0.016000 + 18 8.200249 0.016000 + 19 8.200249 0.016000 + 20 8.200249 0.016000 + 21 9.579019 0.016000 + 22 9.579019 0.016000 + 23 9.579019 0.016000 + 24 16.500561 0.000000 + 25 16.500561 0.000000 + 26 16.500561 0.000000 + 27 16.833931 0.000000 + 28 16.833931 0.000000 + 29 16.833931 0.000000 + 30 16.833931 0.000000 + 31 16.833931 0.000000 + 32 16.833931 0.000000 + + 2/10 kpoint (Cartesian) = 0.199013 0.000000 0.000000 (439 pws) + 1 -92.266792 0.096000 + 2 -92.262823 0.096000 + 3 -92.261905 0.096000 + 4 -92.261905 0.096000 + 5 -53.764981 0.096000 + 6 -53.764981 0.096000 + 7 -53.764129 0.096000 + 8 -53.754088 0.096000 + 9 -53.754088 0.096000 + 10 -53.752833 0.096000 + 11 -53.752832 0.096000 + 12 -53.751914 0.096000 + 13 -53.751914 0.096000 + 14 -53.745707 0.096000 + 15 -53.744385 0.096000 + 16 -53.744385 0.096000 + 17 0.285900 0.096000 + 18 5.651975 0.096000 + 19 8.536328 0.096000 + 20 8.536328 0.096000 + 21 9.928620 0.096000 + 22 9.928620 0.096000 + 23 12.764298 0.000000 + 24 13.603866 0.000000 + 25 13.603866 0.000000 + 26 15.110766 0.000000 + 27 15.110766 0.000000 + 28 16.862709 0.000000 + 29 17.147612 0.000000 + 30 17.147612 0.000000 + 31 20.413679 0.000000 + 32 20.413679 0.000000 + + 3/10 kpoint (Cartesian) = 0.149260 0.000000 0.000000 (438 pws) + 1 -92.265375 0.096000 + 2 -92.262631 0.096000 + 3 -92.262131 0.096000 + 4 -92.262131 0.096000 + 5 -53.761612 0.096000 + 6 -53.761612 0.096000 + 7 -53.758494 0.096000 + 8 -53.757451 0.096000 + 9 -53.757451 0.096000 + 10 -53.752880 0.096000 + 11 -53.752880 0.096000 + 12 -53.751457 0.096000 + 13 -53.749585 0.096000 + 14 -53.749585 0.096000 + 15 -53.746710 0.096000 + 16 -53.746710 0.096000 + 17 1.379111 0.096000 + 18 3.180729 0.096000 + 19 9.546072 0.096000 + 20 9.546072 0.096000 + 21 10.911097 0.096000 + 22 10.911097 0.096000 + 23 11.233750 0.095992 + 24 11.233750 0.095992 + 25 12.939624 0.000000 + 26 12.939624 0.000000 + 27 17.140477 0.000000 + 28 17.944755 0.000000 + 29 18.089603 0.000000 + 30 18.089603 0.000000 + 31 19.659640 0.000000 + 32 19.659640 0.000000 + + 4/10 kpoint (Cartesian) = 0.199013 0.199013 0.000000 (440 pws) + 1 -92.267338 0.192000 + 2 -92.262683 0.192000 + 3 -92.262683 0.192000 + 4 -92.261250 0.192000 + 5 -53.763732 0.192000 + 6 -53.763522 0.192000 + 7 -53.763522 0.192000 + 8 -53.756228 0.192000 + 9 -53.753160 0.192000 + 10 -53.753160 0.192000 + 11 -53.751677 0.192000 + 12 -53.751677 0.192000 + 13 -53.751591 0.192000 + 14 -53.748709 0.192000 + 15 -53.745310 0.192000 + 16 -53.744062 0.192000 + 17 0.651287 0.192000 + 18 6.002778 0.192000 + 19 6.002778 0.192000 + 20 8.872647 0.192000 + 21 10.223148 0.192000 + 22 11.279587 0.176016 + 23 13.079529 0.000000 + 24 13.079529 0.000000 + 25 13.943229 0.000000 + 26 13.943229 0.000000 + 27 15.460710 0.000000 + 28 15.460710 0.000000 + 29 17.466202 0.000000 + 30 19.006379 0.000000 + 31 19.075015 0.000000 + 32 20.125727 0.000000 + + 5/10 kpoint (Cartesian) = 0.199013 0.149260 0.000000 (440 pws) + 1 -92.264911 0.384000 + 2 -92.263483 0.384000 + 3 -92.262543 0.384000 + 4 -92.262521 0.384000 + 5 -53.761779 0.384000 + 6 -53.760463 0.384000 + 7 -53.759499 0.384000 + 8 -53.759174 0.384000 + 9 -53.756424 0.384000 + 10 -53.754007 0.384000 + 11 -53.751183 0.384000 + 12 -53.750970 0.384000 + 13 -53.750732 0.384000 + 14 -53.748823 0.384000 + 15 -53.747734 0.384000 + 16 -53.745748 0.384000 + 17 1.741528 0.384000 + 18 3.538388 0.384000 + 19 7.049688 0.384000 + 20 8.767911 0.384000 + 21 9.883117 0.384000 + 22 11.403561 0.000000 + 23 11.571898 0.000000 + 24 13.010799 0.000000 + 25 14.310767 0.000000 + 26 14.960625 0.000000 + 27 15.866813 0.000000 + 28 16.314158 0.000000 + 29 16.652629 0.000000 + 30 17.573281 0.000000 + 31 17.985271 0.000000 + 32 21.742495 0.000000 + + 6/10 kpoint (Cartesian) = 0.149260 0.149260 0.000000 (435 pws) + 1 -92.263317 0.192000 + 2 -92.263277 0.192000 + 3 -92.263276 0.192000 + 4 -92.262455 0.192000 + 5 -53.760886 0.192000 + 6 -53.760886 0.192000 + 7 -53.760885 0.192000 + 8 -53.758019 0.192000 + 9 -53.757453 0.192000 + 10 -53.753737 0.192000 + 11 -53.753737 0.192000 + 12 -53.750417 0.192000 + 13 -53.748740 0.192000 + 14 -53.748043 0.192000 + 15 -53.748043 0.192000 + 16 -53.745865 0.192000 + 17 2.823082 0.192000 + 18 4.606007 0.192000 + 19 4.606007 0.192000 + 20 6.365776 0.192000 + 21 10.895705 0.192000 + 22 12.446266 0.000000 + 23 12.587105 0.000000 + 24 12.587105 0.000000 + 25 14.137619 0.000000 + 26 14.137619 0.000000 + 27 14.280891 0.000000 + 28 15.810413 0.000000 + 29 18.499073 0.000000 + 30 18.499073 0.000000 + 31 19.367802 0.000000 + 32 21.268116 0.000000 + + 7/10 kpoint (Cartesian) = 0.199013 0.199013 0.199013 (439 pws) + 1 -92.265813 0.128000 + 2 -92.262346 0.128000 + 3 -92.262346 0.128000 + 4 -92.262345 0.128000 + 5 -53.763374 0.128000 + 6 -53.763373 0.128000 + 7 -53.763373 0.128000 + 8 -53.754141 0.128000 + 9 -53.754141 0.128000 + 10 -53.754140 0.128000 + 11 -53.751748 0.128000 + 12 -53.750871 0.128000 + 13 -53.750871 0.128000 + 14 -53.750871 0.128000 + 15 -53.744780 0.128000 + 16 -53.744780 0.128000 + 17 1.015687 0.128000 + 18 6.352518 0.128000 + 19 6.352518 0.128000 + 20 6.352518 0.128000 + 21 11.508692 0.000000 + 22 11.508692 0.000000 + 23 11.508692 0.000000 + 24 13.490275 0.000000 + 25 13.490275 0.000000 + 26 13.490275 0.000000 + 27 16.581050 0.000000 + 28 17.780790 0.000000 + 29 17.780790 0.000000 + 30 17.780790 0.000000 + 31 19.422084 0.000000 + 32 19.422084 0.000000 + + 8/10 kpoint (Cartesian) = 0.199013 0.199013 0.149260 (439 pws) + 1 -92.264344 0.384000 + 2 -92.263844 0.384000 + 3 -92.261881 0.384000 + 4 -92.261880 0.384000 + 5 -53.763122 0.384000 + 6 -53.763122 0.384000 + 7 -53.761183 0.384000 + 8 -53.756849 0.384000 + 9 -53.755132 0.384000 + 10 -53.755132 0.384000 + 11 -53.750172 0.384000 + 12 -53.750172 0.384000 + 13 -53.749896 0.384000 + 14 -53.748986 0.384000 + 15 -53.746660 0.384000 + 16 -53.746214 0.384000 + 17 2.103001 0.384000 + 18 3.895186 0.384000 + 19 7.391665 0.384000 + 20 7.391665 0.384000 + 21 9.150826 0.384000 + 22 9.150826 0.384000 + 23 12.549459 0.000000 + 24 14.247710 0.000000 + 25 14.466088 0.000000 + 26 14.466088 0.000000 + 27 16.220314 0.000000 + 28 16.220314 0.000000 + 29 17.813794 0.000000 + 30 18.725786 0.000000 + 31 20.301649 0.000000 + 32 20.438154 0.000000 + + 9/10 kpoint (Cartesian) = 0.149260 0.149260 0.199013 (435 pws) + 1 -92.263796 0.384000 + 2 -92.262901 0.384000 + 3 -92.262900 0.384000 + 4 -92.262724 0.384000 + 5 -53.764344 0.384000 + 6 -53.763589 0.384000 + 7 -53.763588 0.384000 + 8 -53.761110 0.384000 + 9 -53.753075 0.384000 + 10 -53.751085 0.384000 + 11 -53.751085 0.384000 + 12 -53.748464 0.384000 + 13 -53.748298 0.384000 + 14 -53.748016 0.384000 + 15 -53.748016 0.384000 + 16 -53.746138 0.384000 + 17 3.181786 0.384000 + 18 4.960092 0.384000 + 19 4.960092 0.384000 + 20 6.710723 0.384000 + 21 8.463542 0.384000 + 22 10.179881 0.384000 + 23 10.179881 0.384000 + 24 11.891997 0.000000 + 25 15.506217 0.000000 + 26 17.127038 0.000000 + 27 17.127038 0.000000 + 28 18.757126 0.000000 + 29 18.828984 0.000000 + 30 18.828984 0.000000 + 31 19.684772 0.000000 + 32 21.579047 0.000000 + + 10/10 kpoint (Cartesian) = 0.149260 0.149260 0.149260 (440 pws) + 1 -92.263163 0.128000 + 2 -92.263163 0.128000 + 3 -92.263163 0.128000 + 4 -92.262752 0.128000 + 5 -53.766407 0.128000 + 6 -53.766406 0.128000 + 7 -53.766406 0.128000 + 8 -53.765073 0.128000 + 9 -53.748580 0.128000 + 10 -53.748580 0.128000 + 11 -53.748580 0.128000 + 12 -53.747743 0.128000 + 13 -53.747743 0.128000 + 14 -53.747743 0.128000 + 15 -53.746854 0.128000 + 16 -53.746854 0.128000 + 17 4.252412 0.128000 + 18 6.013338 0.128000 + 19 6.013338 0.128000 + 20 6.013338 0.128000 + 21 7.785230 0.128000 + 22 7.785230 0.128000 + 23 7.785231 0.128000 + 24 9.512039 0.128000 + 25 19.733658 0.000000 + 26 19.733658 0.000000 + 27 19.733658 0.000000 + 28 20.637154 0.000000 + 29 20.637154 0.000000 + 30 20.637154 0.000000 + 31 22.226017 0.000000 + 32 22.226017 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.582531 +0.000000 -0.000000 + +0.000000 +0.582531 +0.000000 + -0.000000 +0.000000 +0.582531 + TOTAL-PRESSURE: +0.582531 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009921764580 +2.009921764580 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009921764580 +0.000000000000 +2.009921764580 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009921764580 +2.009921764580 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.376138954660 + Volume (A^3)) = +64.960563997329 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019914059314 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019914059314 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019914059314 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248761536999 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248761536999 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248761536999 + DONE : SETUP UNITCELL Time : 78.242844478000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019914059314 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019914059314 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019914059314 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522399146267 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 78.278837642000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199009229599 0.000000000000 0.000000000000 0.096000000000 + 3 0.149256922200 0.000000000000 0.000000000000 0.096000000000 + 4 0.199009229599 0.199009229599 0.000000000000 0.192000000000 + 5 0.199009229599 0.149256922200 0.000000000000 0.384000000000 + 6 0.149256922200 0.149256922200 0.000000000000 0.192000000000 + 7 0.199009229599 0.199009229599 0.199009229599 0.128000000000 + 8 0.199009229599 0.199009229599 0.149256922200 0.384000000000 + 9 0.149256922200 0.149256922200 0.199009229599 0.384000000000 + 10 0.149256922200 0.149256922200 0.149256922200 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 78.279306384000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 78.284081537000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 78.306121250000 (SEC) + + + ------------------------------------------- + RELAX CELL : 48 + RELAX IONS : 1 (in total: 48) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 48 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000086687 + Error Threshold = 0.000000000055 + + Energy Rydberg eV + E_KohnSham -553.644082705666 -7532.714188780309 + E_Harris -553.644082772877 -7532.714189694768 + E_band -143.163436450721 -1947.838480990702 + E_one_elec -336.090104315290 -4572.740460102326 + E_Hartree +137.214973644397 +1866.905492483619 + E_xc -62.652468998990 -852.430572154621 + E_Ewald -292.116441345820 -3974.448081785939 + E_demet -0.000041689963 -0.000567221042 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830932148258 +11.305411867693 + + charge density convergence is achieved + final etot is -7532.714188780309 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.268952 0.016000 + 2 -92.264087 0.016000 + 3 -92.264086 0.016000 + 4 -92.264086 0.016000 + 5 -53.767446 0.016000 + 6 -53.767446 0.016000 + 7 -53.767446 0.016000 + 8 -53.753984 0.016000 + 9 -53.753984 0.016000 + 10 -53.753984 0.016000 + 11 -53.753984 0.016000 + 12 -53.753984 0.016000 + 13 -53.753984 0.016000 + 14 -53.744681 0.016000 + 15 -53.744681 0.016000 + 16 -53.744681 0.016000 + 17 -0.080887 0.016000 + 18 8.199653 0.016000 + 19 8.199653 0.016000 + 20 8.199653 0.016000 + 21 9.578299 0.016000 + 22 9.578299 0.016000 + 23 9.578299 0.016000 + 24 16.499841 0.000000 + 25 16.499841 0.000000 + 26 16.499841 0.000000 + 27 16.832940 0.000000 + 28 16.832940 0.000000 + 29 16.832940 0.000000 + 30 16.832940 0.000000 + 31 16.832940 0.000000 + 32 16.832940 0.000000 + + 2/10 kpoint (Cartesian) = 0.199009 0.000000 0.000000 (439 pws) + 1 -92.268244 0.096000 + 2 -92.264275 0.096000 + 3 -92.263357 0.096000 + 4 -92.263357 0.096000 + 5 -53.766159 0.096000 + 6 -53.766159 0.096000 + 7 -53.765307 0.096000 + 8 -53.755268 0.096000 + 9 -53.755268 0.096000 + 10 -53.754014 0.096000 + 11 -53.754013 0.096000 + 12 -53.753095 0.096000 + 13 -53.753095 0.096000 + 14 -53.746890 0.096000 + 15 -53.745568 0.096000 + 16 -53.745568 0.096000 + 17 0.285530 0.096000 + 18 5.651428 0.096000 + 19 8.535722 0.096000 + 20 8.535722 0.096000 + 21 9.927895 0.096000 + 22 9.927895 0.096000 + 23 12.763514 0.000000 + 24 13.603113 0.000000 + 25 13.603113 0.000000 + 26 15.109782 0.000000 + 27 15.109782 0.000000 + 28 16.861976 0.000000 + 29 17.146614 0.000000 + 30 17.146614 0.000000 + 31 20.412696 0.000000 + 32 20.412696 0.000000 + + 3/10 kpoint (Cartesian) = 0.149257 0.000000 0.000000 (438 pws) + 1 -92.266827 0.096000 + 2 -92.264082 0.096000 + 3 -92.263583 0.096000 + 4 -92.263583 0.096000 + 5 -53.762791 0.096000 + 6 -53.762791 0.096000 + 7 -53.759673 0.096000 + 8 -53.758631 0.096000 + 9 -53.758631 0.096000 + 10 -53.754061 0.096000 + 11 -53.754060 0.096000 + 12 -53.752638 0.096000 + 13 -53.750767 0.096000 + 14 -53.750767 0.096000 + 15 -53.747892 0.096000 + 16 -53.747892 0.096000 + 17 1.378703 0.096000 + 18 3.180261 0.096000 + 19 9.545438 0.096000 + 20 9.545438 0.096000 + 21 10.910396 0.096000 + 22 10.910396 0.096000 + 23 11.233067 0.095992 + 24 11.233067 0.095992 + 25 12.938641 0.000000 + 26 12.938641 0.000000 + 27 17.139567 0.000000 + 28 17.943982 0.000000 + 29 18.088582 0.000000 + 30 18.088582 0.000000 + 31 19.658582 0.000000 + 32 19.658582 0.000000 + + 4/10 kpoint (Cartesian) = 0.199009 0.199009 0.000000 (440 pws) + 1 -92.268789 0.192000 + 2 -92.264135 0.192000 + 3 -92.264135 0.192000 + 4 -92.262702 0.192000 + 5 -53.764910 0.192000 + 6 -53.764700 0.192000 + 7 -53.764700 0.192000 + 8 -53.757408 0.192000 + 9 -53.754341 0.192000 + 10 -53.754340 0.192000 + 11 -53.752859 0.192000 + 12 -53.752859 0.192000 + 13 -53.752772 0.192000 + 14 -53.749891 0.192000 + 15 -53.746493 0.192000 + 16 -53.745245 0.192000 + 17 0.650904 0.192000 + 18 6.002220 0.192000 + 19 6.002220 0.192000 + 20 8.872032 0.192000 + 21 10.222460 0.192000 + 22 11.278791 0.176016 + 23 13.078754 0.000000 + 24 13.078754 0.000000 + 25 13.942465 0.000000 + 26 13.942465 0.000000 + 27 15.459702 0.000000 + 28 15.459702 0.000000 + 29 17.465195 0.000000 + 30 19.005449 0.000000 + 31 19.074017 0.000000 + 32 20.124639 0.000000 + + 5/10 kpoint (Cartesian) = 0.199009 0.149257 0.000000 (440 pws) + 1 -92.266363 0.384000 + 2 -92.264935 0.384000 + 3 -92.263996 0.384000 + 4 -92.263973 0.384000 + 5 -53.762958 0.384000 + 6 -53.761641 0.384000 + 7 -53.760678 0.384000 + 8 -53.760353 0.384000 + 9 -53.757604 0.384000 + 10 -53.755187 0.384000 + 11 -53.752365 0.384000 + 12 -53.752151 0.384000 + 13 -53.751914 0.384000 + 14 -53.750005 0.384000 + 15 -53.748916 0.384000 + 16 -53.746931 0.384000 + 17 1.741107 0.384000 + 18 3.537907 0.384000 + 19 7.049100 0.384000 + 20 8.767282 0.384000 + 21 9.882473 0.384000 + 22 11.402745 0.000000 + 23 11.571204 0.000000 + 24 13.010014 0.000000 + 25 14.309791 0.000000 + 26 14.959829 0.000000 + 27 15.865858 0.000000 + 28 16.313234 0.000000 + 29 16.651776 0.000000 + 30 17.572260 0.000000 + 31 17.984246 0.000000 + 32 21.741475 0.000000 + + 6/10 kpoint (Cartesian) = 0.149257 0.149257 0.000000 (435 pws) + 1 -92.264769 0.192000 + 2 -92.264729 0.192000 + 3 -92.264728 0.192000 + 4 -92.263907 0.192000 + 5 -53.762065 0.192000 + 6 -53.762064 0.192000 + 7 -53.762064 0.192000 + 8 -53.759199 0.192000 + 9 -53.758633 0.192000 + 10 -53.754918 0.192000 + 11 -53.754917 0.192000 + 12 -53.751599 0.192000 + 13 -53.749922 0.192000 + 14 -53.749225 0.192000 + 15 -53.749225 0.192000 + 16 -53.747047 0.192000 + 17 2.822625 0.192000 + 18 4.605492 0.192000 + 19 4.605492 0.192000 + 20 6.365208 0.192000 + 21 10.895031 0.192000 + 22 12.445416 0.000000 + 23 12.586380 0.000000 + 24 12.586380 0.000000 + 25 14.136719 0.000000 + 26 14.136719 0.000000 + 27 14.280113 0.000000 + 28 15.809451 0.000000 + 29 18.498047 0.000000 + 30 18.498047 0.000000 + 31 19.366742 0.000000 + 32 21.267024 0.000000 + + 7/10 kpoint (Cartesian) = 0.199009 0.199009 0.199009 (439 pws) + 1 -92.267264 0.128000 + 2 -92.263798 0.128000 + 3 -92.263797 0.128000 + 4 -92.263797 0.128000 + 5 -53.764552 0.128000 + 6 -53.764552 0.128000 + 7 -53.764551 0.128000 + 8 -53.755321 0.128000 + 9 -53.755321 0.128000 + 10 -53.755321 0.128000 + 11 -53.752929 0.128000 + 12 -53.752052 0.128000 + 13 -53.752052 0.128000 + 14 -53.752052 0.128000 + 15 -53.745963 0.128000 + 16 -53.745963 0.128000 + 17 1.015291 0.128000 + 18 6.351950 0.128000 + 19 6.351950 0.128000 + 20 6.351950 0.128000 + 21 11.507971 0.000000 + 22 11.507971 0.000000 + 23 11.507971 0.000000 + 24 13.489437 0.000000 + 25 13.489437 0.000000 + 26 13.489437 0.000000 + 27 16.580154 0.000000 + 28 17.779775 0.000000 + 29 17.779775 0.000000 + 30 17.779775 0.000000 + 31 19.421070 0.000000 + 32 19.421070 0.000000 + + 8/10 kpoint (Cartesian) = 0.199009 0.199009 0.149257 (439 pws) + 1 -92.265795 0.384000 + 2 -92.265296 0.384000 + 3 -92.263333 0.384000 + 4 -92.263332 0.384000 + 5 -53.764301 0.384000 + 6 -53.764300 0.384000 + 7 -53.762362 0.384000 + 8 -53.758029 0.384000 + 9 -53.756312 0.384000 + 10 -53.756312 0.384000 + 11 -53.751353 0.384000 + 12 -53.751353 0.384000 + 13 -53.751078 0.384000 + 14 -53.750168 0.384000 + 15 -53.747843 0.384000 + 16 -53.747397 0.384000 + 17 2.102569 0.384000 + 18 3.894694 0.384000 + 19 7.391072 0.384000 + 20 7.391072 0.384000 + 21 9.150156 0.384000 + 22 9.150156 0.384000 + 23 12.548693 0.000000 + 24 14.246888 0.000000 + 25 14.465249 0.000000 + 26 14.465250 0.000000 + 27 16.219331 0.000000 + 28 16.219331 0.000000 + 29 17.812850 0.000000 + 30 18.724748 0.000000 + 31 20.300571 0.000000 + 32 20.437088 0.000000 + + 9/10 kpoint (Cartesian) = 0.149257 0.149257 0.199009 (435 pws) + 1 -92.265248 0.384000 + 2 -92.264353 0.384000 + 3 -92.264352 0.384000 + 4 -92.264176 0.384000 + 5 -53.765522 0.384000 + 6 -53.764767 0.384000 + 7 -53.764766 0.384000 + 8 -53.762289 0.384000 + 9 -53.754256 0.384000 + 10 -53.752267 0.384000 + 11 -53.752266 0.384000 + 12 -53.749646 0.384000 + 13 -53.749481 0.384000 + 14 -53.749199 0.384000 + 15 -53.749198 0.384000 + 16 -53.747320 0.384000 + 17 3.181317 0.384000 + 18 4.959566 0.384000 + 19 4.959566 0.384000 + 20 6.710149 0.384000 + 21 8.462890 0.384000 + 22 10.179184 0.384000 + 23 10.179184 0.384000 + 24 11.891247 0.000000 + 25 15.505320 0.000000 + 26 17.126100 0.000000 + 27 17.126100 0.000000 + 28 18.756115 0.000000 + 29 18.827940 0.000000 + 30 18.827940 0.000000 + 31 19.683704 0.000000 + 32 21.577942 0.000000 + + 10/10 kpoint (Cartesian) = 0.149257 0.149257 0.149257 (440 pws) + 1 -92.264615 0.128000 + 2 -92.264614 0.128000 + 3 -92.264614 0.128000 + 4 -92.264204 0.128000 + 5 -53.767584 0.128000 + 6 -53.767584 0.128000 + 7 -53.767584 0.128000 + 8 -53.766250 0.128000 + 9 -53.749763 0.128000 + 10 -53.749762 0.128000 + 11 -53.749762 0.128000 + 12 -53.748925 0.128000 + 13 -53.748925 0.128000 + 14 -53.748925 0.128000 + 15 -53.748037 0.128000 + 16 -53.748037 0.128000 + 17 4.251908 0.128000 + 18 6.012785 0.128000 + 19 6.012785 0.128000 + 20 6.012785 0.128000 + 21 7.784597 0.128000 + 22 7.784597 0.128000 + 23 7.784597 0.128000 + 24 9.511358 0.128000 + 25 19.732633 0.000000 + 26 19.732633 0.000000 + 27 19.732633 0.000000 + 28 20.636062 0.000000 + 29 20.636062 0.000000 + 30 20.636062 0.000000 + 31 22.224875 0.000000 + 32 22.224875 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +0.756747 +0.000000 -0.000000 + +0.000000 +0.756747 +0.000000 + -0.000000 +0.000000 +0.756747 + TOTAL-PRESSURE: +0.756747 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009957029657 +2.009957029657 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009957029657 +0.000000000000 +2.009957029657 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009957029657 +2.009957029657 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is not converged yet (threshold is +0.100000000000) + + Volume (Bohr^3) = +438.382751063227 + Volume (A^3)) = +64.961543809558 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +4.019934270248 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019934270248 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019934270248 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.248760286306 -0.000000000000 -0.000000000000 + -0.000000000000 +0.248760286306 -0.000000000000 + -0.000000000000 -0.000000000000 +0.248760286306 + DONE : SETUP UNITCELL Time : 79.064116863000 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +4.019934270248 +0.000000000000 +0.000000000000 + +0.000000000000 +4.019934270248 +0.000000000000 + +0.000000000000 +0.000000000000 +4.019934270248 + right hand lattice = 1 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 17.522487243688 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 48 + SPACE GROUP OPERATIONS = 48 + POINT GROUP = O_h +Warning : If the optimal symmetric configuration is not the input configuration, +you have to manually change configurations, ABACUS would only calculate the input structure! + DONE : SYMMETRY Time : 79.100079208000 (SEC) + + + SETUP K-POINTS + nspin = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + + k-point number in this process = 10 + minimum distributed K point number = 10 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.199008229045 0.000000000000 0.000000000000 0.096000000000 + 3 0.149256171784 0.000000000000 0.000000000000 0.096000000000 + 4 0.199008229045 0.199008229045 0.000000000000 0.192000000000 + 5 0.199008229045 0.149256171784 0.000000000000 0.384000000000 + 6 0.149256171784 0.149256171784 0.000000000000 0.192000000000 + 7 0.199008229045 0.199008229045 0.199008229045 0.128000000000 + 8 0.199008229045 0.199008229045 0.149256171784 0.384000000000 + 9 0.149256171784 0.149256171784 0.199008229045 0.384000000000 + 10 0.149256171784 0.149256171784 0.149256171784 0.128000000000 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.000000000000 0.000000000000 0.000000000000 0.016000000000 + 2 0.800000000000 0.000000000000 0.000000000000 0.096000000000 + 3 0.600000000000 0.000000000000 0.000000000000 0.096000000000 + 4 0.800000000000 0.800000000000 0.000000000000 0.192000000000 + 5 0.800000000000 0.600000000000 0.000000000000 0.384000000000 + 6 0.600000000000 0.600000000000 0.000000000000 0.192000000000 + 7 0.800000000000 0.800000000000 0.800000000000 0.128000000000 + 8 0.800000000000 0.800000000000 0.600000000000 0.384000000000 + 9 0.600000000000 0.600000000000 0.800000000000 0.384000000000 + 10 0.600000000000 0.600000000000 0.600000000000 0.128000000000 + DONE : INIT K-POINTS Time : 79.100898234000 (SEC) + + npwx = 449 + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.010000000000 + max q = 934 + + number of pseudo atomic orbitals for Al is 0 + Setup the Vl+Vh+Vxc according to new structure factor and new charge. + DONE : LOCAL POTENTIAL Time : 79.105686013000 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 79.127769075000 (SEC) + + + ------------------------------------------- + RELAX CELL : 49 + RELAX IONS : 1 (in total: 49) + ------------------------------------------- + + PW ALGORITHM --------------- ION= 49 ELEC= 1-------------------------------- + Notice: Threshold on eigenvalues was too large. + hsover_error=0.440000 > DRHO=0.000000 + Origin diag_ethr = 0.010000 + New diag_ethr = 0.000000 + + Density error is 0.000000000174 + Error Threshold = 0.000000000000 + + Energy Rydberg eV + E_KohnSham -553.644082721253 -7532.714188992381 + E_Harris -553.644082721294 -7532.714188992949 + E_band -143.160226511266 -1947.794807523873 + E_one_elec -336.091157427736 -4572.754788432236 + E_Hartree +137.214277283138 +1866.896018002632 + E_xc -62.652188208408 -852.426751802759 + E_Ewald -292.114972678446 -3974.428099541190 + E_demet -0.000041689800 -0.000567218827 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_exx +0.000000000000 +0.000000000000 + E_Fermi +0.830921650513 +11.305269038538 + + charge density convergence is achieved + final etot is -7532.714188992381 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/10 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (449 pws) + 1 -92.266880 0.016000 + 2 -92.262015 0.016000 + 3 -92.262015 0.016000 + 4 -92.262014 0.016000 + 5 -53.766259 0.016000 + 6 -53.766259 0.016000 + 7 -53.766259 0.016000 + 8 -53.752797 0.016000 + 9 -53.752797 0.016000 + 10 -53.752797 0.016000 + 11 -53.752797 0.016000 + 12 -53.752797 0.016000 + 13 -53.752797 0.016000 + 14 -53.743493 0.016000 + 15 -53.743493 0.016000 + 16 -53.743493 0.016000 + 17 -0.080947 0.016000 + 18 8.199528 0.016000 + 19 8.199528 0.016000 + 20 8.199528 0.016000 + 21 9.578155 0.016000 + 22 9.578155 0.016000 + 23 9.578155 0.016000 + 24 16.499596 0.000000 + 25 16.499596 0.000000 + 26 16.499596 0.000000 + 27 16.832766 0.000000 + 28 16.832766 0.000000 + 29 16.832766 0.000000 + 30 16.832766 0.000000 + 31 16.832766 0.000000 + 32 16.832766 0.000000 + + 2/10 kpoint (Cartesian) = 0.199008 0.000000 0.000000 (439 pws) + 1 -92.266173 0.096000 + 2 -92.262203 0.096000 + 3 -92.261286 0.096000 + 4 -92.261285 0.096000 + 5 -53.764972 0.096000 + 6 -53.764972 0.096000 + 7 -53.764121 0.096000 + 8 -53.754081 0.096000 + 9 -53.754081 0.096000 + 10 -53.752826 0.096000 + 11 -53.752826 0.096000 + 12 -53.751907 0.096000 + 13 -53.751907 0.096000 + 14 -53.745702 0.096000 + 15 -53.744380 0.096000 + 16 -53.744380 0.096000 + 17 0.285467 0.096000 + 18 5.651321 0.096000 + 19 8.535593 0.096000 + 20 8.535593 0.096000 + 21 9.927747 0.096000 + 22 9.927748 0.096000 + 23 12.763343 0.000000 + 24 13.602931 0.000000 + 25 13.602931 0.000000 + 26 15.109620 0.000000 + 27 15.109620 0.000000 + 28 16.861728 0.000000 + 29 17.146436 0.000000 + 30 17.146436 0.000000 + 31 20.412453 0.000000 + 32 20.412453 0.000000 + + 3/10 kpoint (Cartesian) = 0.149256 0.000000 0.000000 (438 pws) + 1 -92.264755 0.096000 + 2 -92.262011 0.096000 + 3 -92.261512 0.096000 + 4 -92.261511 0.096000 + 5 -53.761604 0.096000 + 6 -53.761604 0.096000 + 7 -53.758486 0.096000 + 8 -53.757444 0.096000 + 9 -53.757444 0.096000 + 10 -53.752874 0.096000 + 11 -53.752873 0.096000 + 12 -53.751451 0.096000 + 13 -53.749580 0.096000 + 14 -53.749580 0.096000 + 15 -53.746705 0.096000 + 16 -53.746705 0.096000 + 17 1.378632 0.096000 + 18 3.180175 0.096000 + 19 9.545298 0.096000 + 20 9.545298 0.096000 + 21 10.910231 0.096000 + 22 10.910231 0.096000 + 23 11.232909 0.095992 + 24 11.232909 0.095992 + 25 12.938504 0.000000 + 26 12.938504 0.000000 + 27 17.139355 0.000000 + 28 17.943725 0.000000 + 29 18.088394 0.000000 + 30 18.088394 0.000000 + 31 19.658377 0.000000 + 32 19.658377 0.000000 + + 4/10 kpoint (Cartesian) = 0.199008 0.199008 0.000000 (440 pws) + 1 -92.266718 0.192000 + 2 -92.262064 0.192000 + 3 -92.262063 0.192000 + 4 -92.260630 0.192000 + 5 -53.763723 0.192000 + 6 -53.763513 0.192000 + 7 -53.763513 0.192000 + 8 -53.756221 0.192000 + 9 -53.753154 0.192000 + 10 -53.753153 0.192000 + 11 -53.751671 0.192000 + 12 -53.751671 0.192000 + 13 -53.751585 0.192000 + 14 -53.748704 0.192000 + 15 -53.745306 0.192000 + 16 -53.744058 0.192000 + 17 0.650838 0.192000 + 18 6.002111 0.192000 + 19 6.002111 0.192000 + 20 8.871899 0.192000 + 21 10.222303 0.192000 + 22 11.278648 0.176016 + 23 13.078577 0.000000 + 24 13.078577 0.000000 + 25 13.942280 0.000000 + 26 13.942280 0.000000 + 27 15.459540 0.000000 + 28 15.459540 0.000000 + 29 17.465014 0.000000 + 30 19.005218 0.000000 + 31 19.073784 0.000000 + 32 20.124428 0.000000 + + 5/10 kpoint (Cartesian) = 0.199008 0.149256 0.000000 (440 pws) + 1 -92.264291 0.384000 + 2 -92.262863 0.384000 + 3 -92.261924 0.384000 + 4 -92.261901 0.384000 + 5 -53.761771 0.384000 + 6 -53.760454 0.384000 + 7 -53.759491 0.384000 + 8 -53.759166 0.384000 + 9 -53.756417 0.384000 + 10 -53.754000 0.384000 + 11 -53.751177 0.384000 + 12 -53.750964 0.384000 + 13 -53.750726 0.384000 + 14 -53.748817 0.384000 + 15 -53.747729 0.384000 + 16 -53.745743 0.384000 + 17 1.741033 0.384000 + 18 3.537818 0.384000 + 19 7.048981 0.384000 + 20 8.767146 0.384000 + 21 9.882330 0.384000 + 22 11.402594 0.000000 + 23 11.571044 0.000000 + 24 13.009837 0.000000 + 25 14.309638 0.000000 + 26 14.959634 0.000000 + 27 15.865679 0.000000 + 28 16.313040 0.000000 + 29 16.651566 0.000000 + 30 17.572070 0.000000 + 31 17.984051 0.000000 + 32 21.741219 0.000000 + + 6/10 kpoint (Cartesian) = 0.149256 0.149256 0.000000 (435 pws) + 1 -92.262697 0.192000 + 2 -92.262657 0.192000 + 3 -92.262657 0.192000 + 4 -92.261835 0.192000 + 5 -53.760878 0.192000 + 6 -53.760877 0.192000 + 7 -53.760877 0.192000 + 8 -53.758012 0.192000 + 9 -53.757446 0.192000 + 10 -53.753730 0.192000 + 11 -53.753730 0.192000 + 12 -53.750412 0.192000 + 13 -53.748735 0.192000 + 14 -53.748038 0.192000 + 15 -53.748037 0.192000 + 16 -53.745860 0.192000 + 17 2.822542 0.192000 + 18 4.605394 0.192000 + 19 4.605394 0.192000 + 20 6.365095 0.192000 + 21 10.894877 0.192000 + 22 12.445258 0.000000 + 23 12.586209 0.000000 + 24 12.586209 0.000000 + 25 14.136549 0.000000 + 26 14.136549 0.000000 + 27 14.279926 0.000000 + 28 15.809271 0.000000 + 29 18.497844 0.000000 + 30 18.497844 0.000000 + 31 19.366542 0.000000 + 32 21.266778 0.000000 + + 7/10 kpoint (Cartesian) = 0.199008 0.199008 0.199008 (439 pws) + 1 -92.265193 0.128000 + 2 -92.261726 0.128000 + 3 -92.261726 0.128000 + 4 -92.261725 0.128000 + 5 -53.763365 0.128000 + 6 -53.763365 0.128000 + 7 -53.763365 0.128000 + 8 -53.754134 0.128000 + 9 -53.754134 0.128000 + 10 -53.754133 0.128000 + 11 -53.751742 0.128000 + 12 -53.750865 0.128000 + 13 -53.750864 0.128000 + 14 -53.750864 0.128000 + 15 -53.744775 0.128000 + 16 -53.744775 0.128000 + 17 1.015222 0.128000 + 18 6.351838 0.128000 + 19 6.351838 0.128000 + 20 6.351838 0.128000 + 21 11.507812 0.000000 + 22 11.507812 0.000000 + 23 11.507812 0.000000 + 24 13.489267 0.000000 + 25 13.489267 0.000000 + 26 13.489267 0.000000 + 27 16.579953 0.000000 + 28 17.779591 0.000000 + 29 17.779591 0.000000 + 30 17.779591 0.000000 + 31 19.420836 0.000000 + 32 19.420836 0.000000 + + 8/10 kpoint (Cartesian) = 0.199008 0.199008 0.149256 (439 pws) + 1 -92.263724 0.384000 + 2 -92.263225 0.384000 + 3 -92.261261 0.384000 + 4 -92.261260 0.384000 + 5 -53.763114 0.384000 + 6 -53.763113 0.384000 + 7 -53.761175 0.384000 + 8 -53.756842 0.384000 + 9 -53.755125 0.384000 + 10 -53.755124 0.384000 + 11 -53.750166 0.384000 + 12 -53.750166 0.384000 + 13 -53.749890 0.384000 + 14 -53.748981 0.384000 + 15 -53.746655 0.384000 + 16 -53.746209 0.384000 + 17 2.102491 0.384000 + 18 3.894602 0.384000 + 19 7.390949 0.384000 + 20 7.390949 0.384000 + 21 9.150021 0.384000 + 22 9.150021 0.384000 + 23 12.548527 0.000000 + 24 14.246707 0.000000 + 25 14.465065 0.000000 + 26 14.465065 0.000000 + 27 16.219153 0.000000 + 28 16.219154 0.000000 + 29 17.812636 0.000000 + 30 18.724554 0.000000 + 31 20.300361 0.000000 + 32 20.436853 0.000000 + + 9/10 kpoint (Cartesian) = 0.149256 0.149256 0.199008 (435 pws) + 1 -92.263176 0.384000 + 2 -92.262281 0.384000 + 3 -92.262280 0.384000 + 4 -92.262104 0.384000 + 5 -53.764335 0.384000 + 6 -53.763580 0.384000 + 7 -53.763580 0.384000 + 8 -53.761102 0.384000 + 9 -53.753068 0.384000 + 10 -53.751079 0.384000 + 11 -53.751079 0.384000 + 12 -53.748459 0.384000 + 13 -53.748293 0.384000 + 14 -53.748011 0.384000 + 15 -53.748011 0.384000 + 16 -53.746133 0.384000 + 17 3.181231 0.384000 + 18 4.959466 0.384000 + 19 4.959466 0.384000 + 20 6.710033 0.384000 + 21 8.462762 0.384000 + 22 10.179039 0.384000 + 23 10.179039 0.384000 + 24 11.891087 0.000000 + 25 15.505132 0.000000 + 26 17.125897 0.000000 + 27 17.125898 0.000000 + 28 18.755905 0.000000 + 29 18.827737 0.000000 + 30 18.827737 0.000000 + 31 19.683501 0.000000 + 32 21.577695 0.000000 + + 10/10 kpoint (Cartesian) = 0.149256 0.149256 0.149256 (440 pws) + 1 -92.262544 0.128000 + 2 -92.262544 0.128000 + 3 -92.262542 0.128000 + 4 -92.262132 0.128000 + 5 -53.766397 0.128000 + 6 -53.766397 0.128000 + 7 -53.766397 0.128000 + 8 -53.765063 0.128000 + 9 -53.748575 0.128000 + 10 -53.748575 0.128000 + 11 -53.748574 0.128000 + 12 -53.747738 0.128000 + 13 -53.747737 0.128000 + 14 -53.747737 0.128000 + 15 -53.746849 0.128000 + 16 -53.746849 0.128000 + 17 4.251813 0.128000 + 18 6.012674 0.128000 + 19 6.012675 0.128000 + 20 6.012675 0.128000 + 21 7.784474 0.128000 + 22 7.784474 0.128000 + 23 7.784474 0.128000 + 24 9.511219 0.128000 + 25 19.732411 0.000000 + 26 19.732411 0.000000 + 27 19.732411 0.000000 + 28 20.635849 0.000000 + 29 20.635849 0.000000 + 30 20.635849 0.000000 + 31 22.224649 0.000000 + 32 22.224649 0.000000 + + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Al1 0 0 0 + Al2 0 0 0 + Al3 0 0 0 + Al4 0 0 0 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + -0.032527 -0.000000 +0.000000 + -0.000000 -0.032527 +0.000000 + +0.000000 +0.000000 -0.032527 + TOTAL-PRESSURE: -0.032527 KBAR + largest force is 0, no movement is possible. + it may converged, otherwise no movement of atom is allowed. + end of geometry optimization + istep = +1 + update iteration = +0 + + CARTESIAN COORDINATES ( UNIT = +1.889726 Bohr ). + atom x y z mag vx vy vz + tauc_Al1 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al2 +0.000000000000 +2.009967135124 +2.009967135124 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al3 +2.009967135124 +0.000000000000 +2.009967135124 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + tauc_Al4 +2.009967135124 +2.009967135124 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 +0.000000000000 + + + Lattice relaxation is converged! + + Largest gradient is = +0.032527010514 + end of lattice optimization + istep = +49 + update iteration = +1 + + + -------------------------------------------- + !FINAL_ETOT_IS -7532.7141889923814233 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total +79.92915 499 +0.16 +100.00% + Run_pw plane_wave_line +79.92541 1 +79.93 +100.00% + PW_Basis setuptransform +0.28388 1 +0.28 +0.36% + Symmetry analy_sys +39.75339 25 +1.59 +49.74% + PW_Basis_K setuptransform +0.12852 1 +0.13 +0.16% + ppcell_vl init_vloc +0.14615 49 +0.00 +0.18% + ppcell_vnl init_vnl +1.08328 49 +0.02 +1.36% + Sphbes Spherical_Bessel +0.96201 183064 +0.00 +1.20% + Potential init_pot +0.31528 49 +0.01 +0.39% + PW_Basis recip2real +0.29196 1458 +0.00 +0.37% + PW_Basis gathers_scatterp +0.16036 1458 +0.00 +0.20% + Potential v_of_rho +0.97318 213 +0.00 +1.22% + XC_Functional v_xc +1.10910 262 +0.00 +1.39% + PW_Basis real2recip +0.36826 2292 +0.00 +0.46% + PW_Basis gatherp_scatters +0.13390 2292 +0.00 +0.17% + Cell_PW opt_cells_pw +79.38729 1 +79.39 +99.32% + Ions opt_ions_pw +79.38728 1 +79.39 +99.32% + ESolver_KS_PW Run +72.23188 49 +1.47 +90.37% + Symmetry rho_symmetry +0.71152 262 +0.00 +0.89% + HSolverPW solve +70.35112 213 +0.33 +88.02% + pp_cell_vnl getvnl +0.73435 3110 +0.00 +0.92% + WF_igk get_sk +0.28389 20320 +0.00 +0.36% + DiagoIterAssist diagH_subspace +14.35185 2100 +0.01 +17.96% + HamiltPW h_psi +56.04117 198212 +0.00 +70.11% + Operator EkineticPW +0.22597 198212 +0.00 +0.28% + Operator VeffPW +50.39579 198212 +0.00 +63.05% + PW_Basis_K recip2real +27.25747 310811 +0.00 +34.10% + PW_Basis_K gathers_scatterp +7.07491 310811 +0.00 +8.85% + PW_Basis_K real2recip +22.71762 263312 +0.00 +28.42% + PW_Basis_K gatherp_scatters +5.56574 263312 +0.00 +6.96% + Operator NonlocalPW +5.27117 198212 +0.00 +6.59% + NonlocalPW add_nonlocal_pp +1.98686 198212 +0.00 +2.49% + DiagoIterAssist diagH_LAPACK +0.91135 2100 +0.00 +1.14% + DiagoCG diag_once +50.24009 2130 +0.02 +62.86% + ElecStatePW psiToRho +4.80938 213 +0.02 +6.02% + Charge rho_mpi +0.36103 213 +0.00 +0.45% + Forces cal_force_nl +0.37945 49 +0.01 +0.47% + Stress_PW cal_stress +2.94199 49 +0.06 +3.68% + Stress_Func stress_gga +0.13507 49 +0.00 +0.17% + Stress_Func stress_loc +0.28966 49 +0.01 +0.36% + Stress_Func stres_nl +2.29468 49 +0.05 +2.87% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +113.0672 + wavefunc psi +2.1924 + ---------------------------------------------------------- + + Start Time : Mon Jul 18 03:22:08 2022 + Finish Time : Mon Jul 18 03:23:28 2022 + Total Time : 0 h 1 mins 20 secs diff --git a/tests/auto_test/equi/vasp/CONTCAR_Mo_bcc b/tests/auto_test/equi/vasp/CONTCAR_Mo_bcc new file mode 100644 index 000000000..2523bde84 --- /dev/null +++ b/tests/auto_test/equi/vasp/CONTCAR_Mo_bcc @@ -0,0 +1,10 @@ +Mo2 +1.0 +3.1617699325125632e+00 0.0000000000000000e+00 0.0000000000000000e+00 +-2.9607253805968378e-17 3.1617699325125632e+00 0.0000000000000000e+00 +-6.1517551630255350e-18 -4.3742379676789617e-17 3.1617699325125632e+00 +Mo +2 +Cartesian + 0.0000000000 0.0000000000 0.0000000000 + 1.5808849663 1.5808849663 1.5808849663 diff --git a/tests/auto_test/output/gamma_00/POSCAR b/tests/auto_test/output/gamma_00/POSCAR new file mode 120000 index 000000000..75eec9b68 --- /dev/null +++ b/tests/auto_test/output/gamma_00/POSCAR @@ -0,0 +1 @@ +../relaxation/relax_task/CONTCAR \ No newline at end of file diff --git a/tests/auto_test/output/gamma_00/in.lammps b/tests/auto_test/output/gamma_00/in.lammps new file mode 100644 index 000000000..d7b39b0a5 --- /dev/null +++ b/tests/auto_test/output/gamma_00/in.lammps @@ -0,0 +1,38 @@ +clear +units metal +dimension 3 +boundary p p p +atom_style atomic +box tilt large +read_data conf.lmp +mass 1 95.940 +neigh_modify every 1 delay 0 check no +pair_style deepmd frozen_model.pb +pair_coeff * * +compute mype all pe +thermo 100 +thermo_style custom step pe pxx pyy pzz pxy pxz pyz lx ly lz vol c_mype +dump 1 all custom 100 dump.relax id type xs ys zs fx fy fz +min_style cg +fix 1 all setforce 0 0 NULL +minimize 0.000000e+00 1.000000e-10 5000 500000 +variable N equal count(all) +variable V equal vol +variable E equal "c_mype" +variable tmplx equal lx +variable tmply equal ly +variable Pxx equal pxx +variable Pyy equal pyy +variable Pzz equal pzz +variable Pxy equal pxy +variable Pxz equal pxz +variable Pyz equal pyz +variable Epa equal ${E}/${N} +variable Vpa equal ${V}/${N} +variable AA equal (${tmplx}*${tmply}) +print "All done" +print "Total number of atoms = ${N}" +print "Final energy per atoms = ${Epa}" +print "Final volume per atoms = ${Vpa}" +print "Final Base area = ${AA}" +print "Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}" diff --git a/tests/auto_test/output/gamma_00/task.000000/CONTCAR 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a/tests/auto_test/output/gamma_00/task.000001/miller.json b/tests/auto_test/output/gamma_00/task.000001/miller.json new file mode 100644 index 000000000..0a6e1ab11 --- /dev/null +++ b/tests/auto_test/output/gamma_00/task.000001/miller.json @@ -0,0 +1 @@ +[1, 1, 0] \ No newline at end of file diff --git a/tests/auto_test/output/gamma_00/task.000001/result_task.json b/tests/auto_test/output/gamma_00/task.000001/result_task.json new file mode 100644 index 000000000..50f35afdf --- /dev/null +++ b/tests/auto_test/output/gamma_00/task.000001/result_task.json @@ -0,0 +1,10683 @@ +{ + "@module": "dpdata.system", + "@class": "LabeledSystem", + "data": { + "atom_numbs": [ + 500 + ], + "atom_names": [ + "Mo" + ], + "atom_types": { + "@module": "numpy", + "@class": "array", + "dtype": "int64", + "data": [ + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, 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"potcars": {"Al": "Al_ONCV_PBE-1.0.upf"}, + "orb_files": {"Al":"Al_gga_9au_100Ry_4s4p1d.orb"} + }, + "relaxation": { + "cal_type": "relaxation", + "cal_setting": {"relax_pos":True, + "relax_shape":True, + "relax_vol":True} + } + } + + self.conf_path = 'confs/fcc-Al' + self.equi_path = 'confs/fcc-Al/relaxation/relax_task' + self.source_path = 'equi/abacus' + if not os.path.exists(self.equi_path): + os.makedirs(self.equi_path) + + self.confs = self.jdata["structures"] + inter_param = self.jdata["interaction"] + self.task_param = self.jdata["relaxation"] + self.ABACUS = ABACUS(inter_param, os.path.join(self.conf_path, 'STRU')) + + def tearDown(self): + if os.path.exists('confs/fcc-Al/relaxation'): + shutil.rmtree('confs/fcc-Al/relaxation') + + def test_make_potential_files(self): + if not os.path.exists(os.path.join(self.equi_path, 'STRU')): + with self.assertRaises(FileNotFoundError): + self.ABACUS.make_potential_files(self.equi_path) + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + self.ABACUS.make_potential_files(self.equi_path) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "pp_orb/Al_ONCV_PBE-1.0.upf"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "pp_orb/Al_gga_9au_100Ry_4s4p1d.orb"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, 'inter.json'))) + + def test_make_input_file_1(self): + param=self.task_param.copy() + param["cal_setting"]= {"relax_pos":True, + "relax_shape":True, + "relax_vol":False} + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + self.ABACUS.make_input_file(self.equi_path,'relaxation',param) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT"))) + abacus_input = abacus_scf.get_abacus_input_parameters(os.path.join(self.equi_path, "INPUT")) + self.assertEqual(abacus_input['calculation'].lower(),"cell-relax") + self.assertEqual(abacus_input['fixed_axes'].lower(),"volume") + self.assertTrue(abacus.check_stru_fixed(os.path.join(self.equi_path, 'STRU'),fixed=False)) + + def test_make_input_file_2(self): + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + self.ABACUS.make_input_file(self.equi_path,'relaxation',self.task_param) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT"))) + abacus_input = abacus_scf.get_abacus_input_parameters(os.path.join(self.equi_path, "INPUT")) + self.assertEqual(abacus_input['calculation'].lower(),"cell-relax") + self.assertTrue('fixed_axes' not in abacus_input or abacus_input['fixed_axes'] == 'None') + self.assertTrue(abacus.check_stru_fixed(os.path.join(self.equi_path, 'STRU'),fixed=False)) + + def test_make_input_file_3(self): + param=self.task_param.copy() + param["cal_setting"]= {"relax_pos":True, + "relax_shape":False, + "relax_vol":False} + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + self.ABACUS.make_input_file(self.equi_path,'relaxation',param) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT"))) + abacus_input = abacus_scf.get_abacus_input_parameters(os.path.join(self.equi_path, "INPUT")) + self.assertEqual(abacus_input['calculation'].lower(),"relax") + self.assertTrue('fixed_axes' not in abacus_input or abacus_input['fixed_axes'] == 'None') + self.assertTrue(abacus.check_stru_fixed(os.path.join(self.equi_path, 'STRU'),fixed=False)) + + def test_make_input_file_4(self): + param=self.task_param.copy() + param["cal_setting"]= {"relax_pos":False, + "relax_shape":True, + "relax_vol":False} + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + self.ABACUS.make_input_file(self.equi_path,'relaxation',param) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT"))) + abacus_input = abacus_scf.get_abacus_input_parameters(os.path.join(self.equi_path, "INPUT")) + self.assertEqual(abacus_input['calculation'].lower(),"cell-relax") + self.assertEqual(abacus_input['fixed_axes'].lower(),"volume") + self.assertTrue(abacus.check_stru_fixed(os.path.join(self.equi_path, 'STRU'),fixed=True)) + + def test_make_input_file_5(self): + param=self.task_param.copy() + param["cal_setting"]= {"relax_pos":False, + "relax_shape":True, + "relax_vol":True} + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + self.ABACUS.make_input_file(self.equi_path,'relaxation',param) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT"))) + self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT"))) + abacus_input = abacus_scf.get_abacus_input_parameters(os.path.join(self.equi_path, "INPUT")) + self.assertEqual(abacus_input['calculation'].lower(),"cell-relax") + self.assertTrue('fixed_axes' not in abacus_input or abacus_input['fixed_axes'] == 'None') + self.assertTrue(abacus.check_stru_fixed(os.path.join(self.equi_path, 'STRU'),fixed=True)) + + def test_make_input_file_kspacing(self): + param=self.task_param.copy() + param["cal_setting"]= {"relax_pos":False, + "relax_shape":True, + "relax_vol":True, + "kspacing":0.1} + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + self.ABACUS.make_input_file(self.equi_path,'relaxation',param) + with open(os.path.join(self.equi_path, "KPT")) as f1: kpt = f1.read().strip().split('\n')[-1].split() + self.assertEqual(kpt,['9','9','9','0','0','0']) + + def test_compuate(self): + ret=self.ABACUS.compute(os.path.join(self.equi_path)) + self.assertIsNone(ret) + shutil.copy(os.path.join(self.source_path, 'INPUT'), os.path.join(self.equi_path, 'INPUT')) + shutil.copy(os.path.join(self.conf_path, 'STRU'), os.path.join(self.equi_path, 'STRU')) + os.mkdir(os.path.join(self.equi_path, 'OUT.ABACUS')) + shutil.copy(os.path.join(self.source_path, 'running_cell-relax.log'), os.path.join(self.equi_path, 'OUT.ABACUS','running_cell-relax.log')) + ret=self.ABACUS.compute(self.equi_path) + ret_ref=loadfn(os.path.join(self.source_path, 'cell-relax.json')) + + def compare_dict(dict1,dict2): + self.assertEqual(dict1.keys(),dict2.keys()) + for key in dict1: + if type(dict1[key]) is dict: + compare_dict(dict1[key],dict2[key]) + else: + if type(dict1[key]) is np.ndarray: + np.testing.assert_almost_equal(dict1[key], dict2[key],decimal=5) + else: + self.assertTrue(dict1[key] == dict2[key]) + + compare_dict(ret,ret_ref.as_dict()) + diff --git a/tests/auto_test/test_abacus_equi.py b/tests/auto_test/test_abacus_equi.py new file mode 100644 index 000000000..f8aa8f678 --- /dev/null +++ b/tests/auto_test/test_abacus_equi.py @@ -0,0 +1,84 @@ +import os, sys, json, glob, shutil +from monty.serialization import loadfn +import unittest +from dpgen.generator.lib import abacus_scf +from dpgen.auto_test.common_equi import make_equi, post_equi + +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +__package__ = 'auto_test' +from .context import setUpModule + +class TestEqui(unittest.TestCase): + jdata = { + "structures": ["confs/fcc-Al"], + "interaction": { + "type": "abacus", + "incar": "abacus_input/INPUT", + "potcar_prefix": "abacus_input", + "potcars": {"Al": "Al_ONCV_PBE-1.0.upf"}, + "orb_files": {"Al":"Al_gga_9au_100Ry_4s4p1d.orb"} + }, + "relaxation": { + "cal_type": "relaxation", + "cal_setting":{"input_prop": "abacus_input/INPUT"} + } + } + + def tearDown(self): + if os.path.exists('confs/fcc-Al/relaxation'): + shutil.rmtree('confs/fcc-Al/relaxation') + + def test_make_equi(self): + confs = self.jdata["structures"] + inter_param = self.jdata["interaction"] + relax_param = self.jdata["relaxation"] + make_equi(confs, inter_param, relax_param) + + target_path = 'confs/fcc-Al/relaxation/relax_task' + + incar0 = abacus_scf.get_abacus_input_parameters(os.path.join('abacus_input', 'INPUT')) + incar1 = abacus_scf.get_abacus_input_parameters(os.path.join(target_path, 'INPUT')) + self.assertTrue(incar0 == incar1) + + with open(os.path.join('abacus_input', 'Al_ONCV_PBE-1.0.upf')) as fp: + pot0 = fp.read() + with open(os.path.join(target_path,'pp_orb', 'Al_ONCV_PBE-1.0.upf')) as fp: + pot1 = fp.read() + self.assertEqual(pot0, pot1) + + with open(os.path.join('abacus_input', 'Al_gga_9au_100Ry_4s4p1d.orb')) as fp: + pot0 = fp.read() + with open(os.path.join(target_path,'pp_orb', 'Al_gga_9au_100Ry_4s4p1d.orb')) as fp: + pot1 = fp.read() + self.assertEqual(pot0, pot1) + + self.assertTrue(os.path.isfile(os.path.join(target_path, 'KPT'))) + + task_json_file = os.path.join(target_path, 'task.json') + self.assertTrue(os.path.isfile(task_json_file)) + task_json = loadfn(task_json_file) + self.assertEqual(task_json, relax_param) + + inter_json_file = os.path.join(target_path, 'inter.json') + self.assertTrue(os.path.isfile(inter_json_file)) + inter_json = loadfn(inter_json_file) + self.assertEqual(inter_json, inter_param) + + self.assertTrue(os.path.islink(os.path.join(target_path, 'STRU'))) + + def test_post_equi(self): + confs = self.jdata["structures"] + inter_param = self.jdata["interaction"] + relax_param = self.jdata["relaxation"] + target_path = 'confs/fcc-Al/relaxation/relax_task' + source_path = 'equi/abacus' + + make_equi(confs, inter_param, relax_param) + os.mkdir(os.path.join(target_path, 'OUT.ABACUS')) + shutil.copy(os.path.join(source_path, 'INPUT'), os.path.join(target_path, 'INPUT')) + shutil.copy(os.path.join(source_path, 'STRU'), os.path.join(target_path, 'STRU')) + shutil.copy(os.path.join(source_path, 'running_cell-relax.log'), os.path.join(target_path, 'OUT.ABACUS','running_cell-relax.log')) + post_equi(confs, inter_param) + + result_json_file = os.path.join(target_path, 'result.json') + self.assertTrue(os.path.isfile(result_json_file)) diff --git a/tests/auto_test/test_abacus_property.py b/tests/auto_test/test_abacus_property.py new file mode 100644 index 000000000..bfd1ed0ec --- /dev/null +++ b/tests/auto_test/test_abacus_property.py @@ -0,0 +1,262 @@ +import os, sys, shutil, glob +import numpy as np +import unittest +from monty.serialization import loadfn +from dpgen.generator.lib import abacus_scf +from dpgen.auto_test.ABACUS import ABACUS + +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +__package__ = 'auto_test' +from .context import setUpModule + +from dpgen.auto_test.EOS import EOS +from dpgen.auto_test.Elastic import Elastic +from dpgen.auto_test.Vacancy import Vacancy +from dpgen.auto_test.Interstitial import Interstitial +from dpgen.auto_test.Surface import Surface +from dpgen.auto_test.Gamma import Gamma +from dpgen.auto_test.common_prop import make_property + +class TestABACUS(unittest.TestCase): + + def setUp(self): + self.jdata = { + "structures": ["confs/fcc-Al"], + "interaction": { + "type": "abacus", + "incar": "abacus_input/INPUT", + "potcar_prefix": "abacus_input", + "potcars": {"Al": "Al_ONCV_PBE-1.0.upf"}, + "orb_files": {"Al":"Al_gga_9au_100Ry_4s4p1d.orb"} + } + } + + self.conf_path = 'confs/fcc-Al' + self.equi_path = 'confs/fcc-Al/relaxation/relax_task' + self.source_path = 'equi/abacus' + if not os.path.exists(self.equi_path): + os.makedirs(self.equi_path) + if not os.path.exists(os.path.join(self.equi_path,'OUT.ABACUS')): + os.makedirs(os.path.join(self.equi_path,'OUT.ABACUS')) + for ifile in ['INPUT','STRU']: + if not os.path.exists(os.path.join(self.equi_path,ifile)): + shutil.copy(os.path.join(self.source_path,ifile),os.path.join(self.equi_path,ifile)) + for ifile in ['running_cell-relax.log','STRU_ION_D']: + if not os.path.exists(os.path.join(self.equi_path,'OUT.ABACUS',ifile)): + shutil.copy(os.path.join(self.source_path,ifile),os.path.join(self.equi_path,'OUT.ABACUS',ifile)) + shutil.copy(os.path.join(self.source_path,'cell-relax.json'),os.path.join(self.equi_path,'result.json')) + + self.confs = self.jdata["structures"] + self.inter_param = self.jdata["interaction"] + self.ABACUS = ABACUS(self.inter_param, os.path.join(self.conf_path, 'STRU')) + + def tearDown(self): + if os.path.exists('confs/fcc-Al/relaxation'): + shutil.rmtree('confs/fcc-Al/relaxation') + if os.path.exists('confs/fcc-Al/eos_00'): + shutil.rmtree('confs/fcc-Al/eos_00') + if os.path.exists('confs/fcc-Al/eos_02'): + shutil.rmtree('confs/fcc-Al/eos_02') + if os.path.exists('confs/fcc-Al/elastic_00'): + shutil.rmtree('confs/fcc-Al/elastic_00') + if os.path.exists('confs/fcc-Al/vacancy_00'): + shutil.rmtree('confs/fcc-Al/vacancy_00') + if os.path.exists('confs/fcc-Al/interstitial_00'): + shutil.rmtree('confs/fcc-Al/interstitial_00') + if os.path.exists('confs/fcc-Al/surface_00'): + shutil.rmtree('confs/fcc-Al/surface_00') + + def test_make_property(self): + property = {"type": "eos", + "vol_start": 0.85, + "vol_end": 1.15, + "vol_step": 0.01 + } + make_property(self.jdata["structures"], self.jdata["interaction"], [property]) + self.assertTrue(os.path.exists(os.path.join(self.conf_path,"eos_00"))) + self.assertTrue(os.path.exists(os.path.join(self.conf_path,"eos_00","INPUT"))) + for ii in glob.glob(os.path.join(self.conf_path,"eos_00", 'task.*')): + self.assertTrue(os.path.exists(os.path.join(ii,"INPUT"))) + self.assertTrue(os.path.exists(os.path.join(ii,"pp_orb"))) + self.assertTrue(os.path.exists(os.path.join(ii,"KPT"))) + self.assertTrue(os.path.exists(os.path.join(ii,"STRU"))) + self.assertEqual(os.path.realpath(os.path.join(ii, 'pp_orb', 'Al_ONCV_PBE-1.0.upf')), + os.path.realpath(os.path.join(self.jdata['interaction']['potcar_prefix'], 'Al_ONCV_PBE-1.0.upf'))) + + def test_make_property_eos(self): + property = {"type": "eos", + "vol_start": 0.85, + "vol_end": 1.15, + "vol_step": 0.01 + } + work_path = os.path.join(self.conf_path,"eos_00") + eos = EOS(property,self.inter_param) + eos.make_confs(work_path, self.equi_path, refine=False) + + for ii in glob.glob(os.path.join(work_path, 'task.*')): + self.assertTrue(os.path.isfile(os.path.join(ii, 'STRU'))) + self.assertTrue(os.path.isfile(os.path.join(ii, 'eos.json'))) + self.assertEqual(os.path.realpath(os.path.join(ii, 'STRU.orig')), + os.path.realpath(os.path.join(self.equi_path, 'OUT.ABACUS', 'STRU_ION_D'))) + + eos_json = loadfn(os.path.join(ii, 'eos.json')) + stru_data = abacus_scf.get_abacus_STRU(os.path.realpath(os.path.join(ii, 'STRU'))) + vol_per_atom = abs(np.linalg.det(stru_data['cells'])) / np.array(stru_data['atom_numbs']).sum() + self.assertAlmostEqual(eos_json['volume'], vol_per_atom) + + def test_make_property_elastic(self): + property = {"type": "elastic", + "norm_deform": 1e-2, + "shear_deform": 1e-2 + } + work_path = os.path.join(self.conf_path,"elastic_00") + elastic = Elastic(property,self.inter_param) + elastic.make_confs(work_path, self.equi_path, refine=False) + + self.assertEqual(os.path.realpath(os.path.join(work_path, 'STRU')), + os.path.realpath(os.path.join(self.equi_path, 'OUT.ABACUS', 'STRU_ION_D'))) + for ii in glob.glob(os.path.join(work_path, 'task.*')): + self.assertTrue(os.path.isfile(os.path.join(ii, 'STRU'))) + self.assertTrue(os.path.isfile(os.path.join(ii, 'strain.json'))) + + os.remove(os.path.realpath(os.path.join(self.equi_path, 'OUT.ABACUS', 'STRU_ION_D'))) + with self.assertRaises(RuntimeError): + elastic.make_confs(work_path, self.equi_path, refine=False) + + def test_make_property_elastic_post_process(self): + property = {"type": "elastic", + "norm_deform": 1e-2, + "shear_deform": 1e-2 + } + make_property(self.jdata["structures"], self.jdata["interaction"], [property]) + work_path = os.path.join(self.conf_path,"elastic_00") + + self.assertTrue(os.path.exists(os.path.join(work_path,"INPUT"))) + self.assertTrue(os.path.exists(os.path.join(work_path,"KPT"))) + + for ii in glob.glob(os.path.join(work_path, 'task.*')): + self.assertEqual(os.path.realpath(os.path.join(work_path, 'KPT')), + os.path.realpath(os.path.join(ii, 'KPT'))) + self.assertEqual(os.path.realpath(os.path.join(work_path, 'INPUT')), + os.path.realpath(os.path.join(ii, 'INPUT'))) + + def test_make_property_vacancy(self): + property = {"type": "vacancy", + "supercell": [1, 1, 1] + } + work_path = os.path.join(self.conf_path,"vacancy_00") + vacancy = Vacancy(property,self.inter_param) + vacancy.make_confs(work_path, self.equi_path, refine=False) + + self.assertEqual(os.path.realpath(os.path.join(work_path, 'STRU')), + os.path.realpath(os.path.join(self.equi_path, 'OUT.ABACUS', 'STRU_ION_D'))) + + stru_data = abacus_scf.get_abacus_STRU(os.path.realpath(os.path.join(work_path, 'STRU'))) + natom1 = np.array(stru_data['atom_numbs']).sum() + for ii in glob.glob(os.path.join(work_path, 'task.*')): + self.assertTrue(os.path.isfile(os.path.join(ii, 'STRU'))) + stru_data = abacus_scf.get_abacus_STRU(os.path.realpath(os.path.join(ii, 'STRU'))) + natom2 = np.array(stru_data['atom_numbs']).sum() + self.assertTrue(natom1==natom2+1) + + def test_make_property_interstitial(self): + property = {"type": "interstitial", + "supercell": [1, 1, 1], + "insert_ele": ["H"] + } + self.inter_param['potcars']['H'] = 'H_ONCV_PBE-1.0.upf' + self.inter_param['orb_files']['H'] = 'H_gga_8au_100Ry_2s1p.orb' + + work_path = os.path.join(self.conf_path,"interstitial_00") + if os.path.exists(work_path): + shutil.rmtree(work_path) + os.makedirs(work_path) + interstitial = Interstitial(property,self.inter_param) + interstitial.make_confs(work_path, self.equi_path, refine=False) + + self.assertEqual(os.path.realpath(os.path.join(work_path, 'STRU')), + os.path.realpath(os.path.join(self.equi_path, 'OUT.ABACUS', 'STRU_ION_D'))) + stru_data = abacus_scf.get_abacus_STRU(os.path.realpath(os.path.join(work_path, 'STRU'))) + natom1 = np.array(stru_data['atom_numbs']).sum() + for ii in glob.glob(os.path.join(work_path, 'task.*')): + self.assertTrue(os.path.isfile(os.path.join(ii, 'STRU'))) + stru_data = abacus_scf.get_abacus_STRU(os.path.realpath(os.path.join(ii, 'STRU'))) + self.assertTrue('H' in stru_data['atom_names']) + natom2 = np.array(stru_data['atom_numbs']).sum() + self.assertTrue(natom1==natom2-1) + + def test_make_property_surface(self): + property = {"type": "surface", + "min_slab_size": 15, + "min_vacuum_size":11, + "pert_xz": 0.01, + "max_miller": 2, + "cal_type": "static" + } + work_path = os.path.join(self.conf_path,"surface_00") + surface = Surface(property,self.inter_param) + surface.make_confs(work_path, self.equi_path, refine=False) + + self.assertEqual(os.path.realpath(os.path.join(work_path, 'STRU')), + os.path.realpath(os.path.join(self.equi_path, 'OUT.ABACUS', 'STRU_ION_D'))) + for ii in glob.glob(os.path.join(work_path, 'task.*')): + self.assertTrue(os.path.isfile(os.path.join(ii, 'STRU'))) + self.assertTrue(os.path.isfile(os.path.join(ii, 'miller.json'))) + + def test_make_property_gamma(self): + property = {"type": "gamma", + "lattice_type": "fcc", + "miller_index": [1, 1, 1], + "displace_direction": [1, 1, 0], + "supercell_size": [1, 1, 10], + "min_vacuum_size": 10, + "add_fix": ["true", "true", "false"], + "n_steps": 20 + } + work_path = os.path.join(self.conf_path,"gamma_00") + gamma = Gamma(property,self.inter_param) + gamma.make_confs(work_path, self.equi_path, refine=False) + + dfm_dirs = glob.glob(os.path.join(work_path, 'task.*')) + self.assertEqual(len(dfm_dirs), gamma.n_steps+1) + + self.assertEqual(os.path.realpath(os.path.join(work_path, 'STRU')), + os.path.realpath(os.path.join(self.equi_path, 'OUT.ABACUS', 'STRU_ION_D'))) + for ii in glob.glob(os.path.join(work_path, 'task.*')): + self.assertTrue(os.path.isfile(os.path.join(ii, 'STRU'))) + self.assertTrue(os.path.isfile(os.path.join(ii, 'miller.json'))) + + def test_make_property_refine(self): + property = {"type": "eos", + "vol_start": 0.85, + "vol_end": 1.15, + "vol_step": 0.01 + } + pwd=os.getcwd() + target_path_0 = 'confs/fcc-Al/eos_00' + target_path_2 = 'confs/fcc-Al/eos_02' + path_to_work = os.path.abspath(target_path_0) + + make_property(self.jdata["structures"], self.jdata["interaction"], [property]) + dfm_dirs_0 = glob.glob(os.path.join(target_path_0, 'task.*')) + for ii in dfm_dirs_0: + self.assertTrue(os.path.isfile(os.path.join(ii, 'STRU'))) + os.makedirs(os.path.join(ii,'OUT.ABACUS')) + shutil.copy(os.path.join(ii, 'STRU'),os.path.join(ii, 'OUT.ABACUS', 'STRU_ION_D')) + + new_prop_list=[ + { + "type": "eos", + "init_from_suffix": "00", + "output_suffix": "02", + "cal_setting": { + "relax_pos": True, + "relax_shape": True, + "relax_vol": False} + } + ] + make_property(self.jdata["structures"], self.jdata["interaction"], new_prop_list) + self.assertTrue(os.path.isdir(path_to_work.replace('00','02'))) + os.chdir(pwd) + dfm_dirs_2 = glob.glob(os.path.join(target_path_2, 'task.*')) + self.assertEqual(len(dfm_dirs_2),len(dfm_dirs_0)) \ No newline at end of file diff --git a/tests/auto_test/test_gamma.py b/tests/auto_test/test_gamma.py new file mode 100644 index 000000000..2f7a57f28 --- /dev/null +++ b/tests/auto_test/test_gamma.py @@ -0,0 +1,129 @@ +import os, sys, json, glob, shutil +import dpdata +import numpy as np +import unittest +import dpdata + +from monty.serialization import loadfn, dumpfn +from pymatgen.core.structure import Structure +from pymatgen.core.surface import SlabGenerator +from pymatgen.io.vasp import Incar +from pymatgen.io.ase import AseAtomsAdaptor +from ase.lattice.cubic import BodyCenteredCubic as bcc +from ase.lattice.cubic import FaceCenteredCubic as fcc +from ase.lattice.hexagonal import HexagonalClosedPacked as hcp + +import dpgen.auto_test.lib.vasp as vasp +from dpgen import dlog +from dpgen.auto_test.Property import Property +from dpgen.auto_test.refine import make_refine +from dpgen.auto_test.reproduce import make_repro +from dpgen.auto_test.reproduce import post_repro + +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +__package__ = 'auto_test' + +from .context import make_kspacing_kpoints +from .context import setUpModule + +from dpgen.auto_test.Gamma import Gamma + +class TestGamma(unittest.TestCase): + + def setUp(self): + _jdata = { + "structures": ["confs/std-fcc"], + "interaction": { + "type": "vasp", + "incar": "vasp_input/INCAR_Mo", + "potcar_prefix": "vasp_input", + "potcars": {"Mo": "POTCAR_Mo"} + }, + "properties": [ + { + "type": "gamma", + "lattice_type": "fcc", + "miller_index": [1, 1, 1], + "displace_direction": [1, 1, 0], + "supercell_size": [1, 1, 10], + "min_vacuum_size": 10, + "add_fix": ["true", "true", "false"], + "n_steps": 20 + } + ] + } + + self.equi_path = 'confs/hp-Mo/relaxation/relax_task' + self.source_path = 'equi/vasp' + self.target_path = 'confs/hp-Mo/gamma_00' + self.res_data = 'output/gamma_00/result.json' + self.ptr_data = 'output/gamma_00/result.out' + + if not os.path.exists(self.equi_path): + os.makedirs(self.equi_path) + if not os.path.exists(self.target_path): + os.makedirs(self.target_path) + + self.confs = _jdata["structures"] + self.inter_param = _jdata["interaction"] + self.prop_param = _jdata['properties'] + + self.gamma = Gamma(_jdata['properties'][0]) + + def tearDown(self): + if os.path.exists(self.equi_path): + shutil.rmtree(self.equi_path) + if os.path.exists(self.target_path): + shutil.rmtree(self.target_path) + if os.path.exists(self.res_data): + os.remove(self.res_data) + if os.path.exists(self.ptr_data): + os.remove(self.ptr_data) + + def test_task_type(self): + self.assertEqual('gamma', self.gamma.task_type()) + + def test_task_param(self): + self.assertEqual(self.prop_param[0], self.gamma.task_param()) + + def test_make_confs_bcc(self): + if not os.path.exists(os.path.join(self.equi_path, 'CONTCAR')): + with self.assertRaises(RuntimeError): + self.gamma.make_confs(self.target_path, self.equi_path) + shutil.copy(os.path.join(self.source_path, 'CONTCAR_Mo_bcc'), os.path.join(self.equi_path, 'CONTCAR')) + task_list = self.gamma.make_confs(self.target_path, self.equi_path) + dfm_dirs = glob.glob(os.path.join(self.target_path, 'task.*')) + self.assertEqual(len(dfm_dirs), self.gamma.n_steps+1) + + incar0 = Incar.from_file(os.path.join('vasp_input', 'INCAR.rlx')) + incar0['ISIF'] = 4 + + self.assertEqual(os.path.realpath(os.path.join(self.equi_path, 'CONTCAR')), + os.path.realpath(os.path.join(self.target_path, 'POSCAR'))) + ref_st = Structure.from_file(os.path.join(self.target_path, 'POSCAR')) + dfm_dirs.sort() + for ii in dfm_dirs: + st_file = os.path.join(ii, 'POSCAR') + self.assertTrue(os.path.isfile(st_file)) + st0 = Structure.from_file(st_file) + st1_file = os.path.join(ii, 'POSCAR.tmp') + self.assertTrue(os.path.isfile(st1_file)) + st1 = Structure.from_file(st1_file) + with open(st1_file, mode='r') as f: + z_coord_str = f.readlines()[-1].split()[-2] + z_coord = float(z_coord_str) + self.assertTrue(z_coord <= 1) + + def test_compute_lower(self): + cwd = os.getcwd() + output_file = os.path.join(cwd, 'output/gamma_00/result.json') + all_tasks = glob.glob('output/gamma_00/task.*') + all_tasks.sort() + all_res = [os.path.join(task, 'result_task.json') for task in all_tasks] + + self.gamma._compute_lower(output_file, + all_tasks, + all_res) + + self.assertTrue(os.path.isfile(self.res_data)) + diff --git a/tests/auto_test/test_interstitial.py b/tests/auto_test/test_interstitial.py index dc1652535..6d646e3de 100644 --- a/tests/auto_test/test_interstitial.py +++ b/tests/auto_test/test_interstitial.py @@ -85,16 +85,16 @@ def test_make_confs_bcc(self): st_file = os.path.join(ii, 'POSCAR') self.assertTrue(os.path.isfile(st_file)) st0 = Structure.from_file(st_file) - inter_site = st0[-1] - inter = pmg_Interstitial(ref_st, inter_site, charge=0.0) - st1 = inter.generate_defect_structure(self.prop_param[0]['supercell']) + inter_site = st0[0] + inter = pmg_Interstitial(ref_st, inter_site) + st1 = inter.get_supercell_structure(sc_mat=np.eye(3)*self.prop_param[0]['supercell']) self.assertEqual(st0, st1) for ii in dfm_dirs[4:]: st_file = os.path.join(ii, 'POSCAR') self.assertTrue(os.path.isfile(st_file)) st0 = Structure.from_file(st_file) - inter_site1 = st0.pop(-1) + inter_site1 = st0.pop(0) inter_site2 = st0.pop(-1) center = (inter_site1.coords + inter_site2.coords) / 2 self.assertTrue((center[0] - center[1]) < 1e-4) diff --git a/tests/auto_test/test_vacancy.py b/tests/auto_test/test_vacancy.py index fa8894ed6..f76626f88 100644 --- a/tests/auto_test/test_vacancy.py +++ b/tests/auto_test/test_vacancy.py @@ -85,6 +85,6 @@ def test_make_confs_0(self): self.assertTrue(os.path.isfile(st_file)) st0 = Structure.from_file(st_file) vac_site = equiv_site_seq.pop(0) - vac = pmg_Vacancy(ref_st, vac_site[0], charge=0.0) - st1 = vac.generate_defect_structure(self.prop_param[0]['supercell']) + vac = pmg_Vacancy(ref_st, vac_site[0]) + st1 = vac.get_supercell_structure(sc_mat=np.eye(3)*self.prop_param[0]['supercell']) self.assertEqual(st0, st1) diff --git a/tests/auto_test/test_vasp.py b/tests/auto_test/test_vasp.py index ccaa5fc6c..2f74055ec 100644 --- a/tests/auto_test/test_vasp.py +++ b/tests/auto_test/test_vasp.py @@ -70,7 +70,7 @@ def test_make_input_file_1(self): "relax_vol":False} self.VASP.make_input_file(self.equi_path,'relaxation',param) incar=incar_upper(Incar.from_file(os.path.join(self.equi_path, "INCAR"))) - self.assertTrue(incar['ISIF'],4) + self.assertEqual(incar['ISIF'],4) def test_make_input_file_2(self): self.VASP.make_input_file(self.equi_path,'relaxation',self.task_param) @@ -78,7 +78,7 @@ def test_make_input_file_2(self): self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPOINTS"))) self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INCAR"))) incar=incar_upper(Incar.from_file(os.path.join(self.equi_path, "INCAR"))) - self.assertTrue(incar['ISIF'],3) + self.assertEqual(incar['ISIF'],3) def test_make_input_file_3(self): param=self.task_param.copy() @@ -87,7 +87,7 @@ def test_make_input_file_3(self): "relax_vol":False} self.VASP.make_input_file(self.equi_path,'relaxation',param) incar=incar_upper(Incar.from_file(os.path.join(self.equi_path, "INCAR"))) - self.assertTrue(incar['ISIF'],2) + self.assertEqual(incar['ISIF'],2) def test_make_input_file_4(self): param=self.task_param.copy() @@ -96,7 +96,7 @@ def test_make_input_file_4(self): "relax_vol":False} self.VASP.make_input_file(self.equi_path,'relaxation',param) incar=incar_upper(Incar.from_file(os.path.join(self.equi_path, "INCAR"))) - self.assertTrue(incar['ISIF'],5) + self.assertEqual(incar['ISIF'],5) def test_make_input_file_5(self): param=self.task_param.copy() @@ -105,7 +105,7 @@ def test_make_input_file_5(self): "relax_vol":True} self.VASP.make_input_file(self.equi_path,'relaxation',param) incar=incar_upper(Incar.from_file(os.path.join(self.equi_path, "INCAR"))) - self.assertTrue(incar['ISIF'],6) + self.assertEqual(incar['ISIF'],6) def test_make_input_file_5(self): param=self.task_param.copy() @@ -115,8 +115,8 @@ def test_make_input_file_5(self): "kspacing":0.01} self.VASP.make_input_file(self.equi_path,'relaxation',param) incar=incar_upper(Incar.from_file(os.path.join(self.equi_path, "INCAR"))) - self.assertTrue(incar['ISIF'],6) - self.assertTrue(incar['KSPACING'],0.01) + self.assertEqual(incar['ISIF'],6) + self.assertEqual(incar['KSPACING'],0.01) def test_compuate(self): ret=self.VASP.compute(os.path.join(self.conf_path,'relaxation')) @@ -124,7 +124,22 @@ def test_compuate(self): shutil.copy(os.path.join(self.source_path, 'OUTCAR'), os.path.join(self.equi_path, 'OUTCAR')) ret=self.VASP.compute(self.equi_path) ret_ref=loadfn(os.path.join(self.source_path, 'outcar.json')) - self.assertTrue(ret,ret_ref.as_dict()) + + def compare_dict(dict1,dict2): + self.assertEqual(dict1.keys(),dict2.keys()) + for key in dict1: + if key == 'stress': + self.assertTrue((np.array(dict1[key]['data']) == dict2[key]).all()) + elif type(dict1[key]) is dict: + compare_dict(dict1[key],dict2[key]) + else: + if type(dict1[key]) is np.ndarray: + self.assertTrue((dict1[key] == dict2[key]).all()) + else: + self.assertTrue(dict1[key] == dict2[key]) + + compare_dict(ret,ret_ref.as_dict()) + def test_backward_files(self): backward_files = ['OUTCAR', 'outlog', 'CONTCAR', 'OSZICAR', 'XDATCAR'] diff --git a/tests/auto_test/vasp_input/INCAR_Mo b/tests/auto_test/vasp_input/INCAR_Mo new file mode 100644 index 000000000..3750b7794 --- /dev/null +++ b/tests/auto_test/vasp_input/INCAR_Mo @@ -0,0 +1,33 @@ +#Parameters +SYSTEM = Mo_hcp +PREC = Accurate +ISTART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 800 # test +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 # test +LREAL = False +ALGO = Normal # or normal +#Ionic relaxation +IBRION = 2 +#POTIM = 0.3 +ISIF = 3 +EDIFFG = -0.01 # test +#ISYM = 0 +NSW = 100 +ISMEAR = 1 +SIGMA = 0.1 # test +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +#KPAR = 1 +KSPACING = 0.1 # test +KGAMMA = False + +PSTRESS = 0.0 diff --git a/tests/auto_test/vasp_input/POTCAR_Mo b/tests/auto_test/vasp_input/POTCAR_Mo new file mode 100644 index 000000000..70dfaf57c --- /dev/null +++ b/tests/auto_test/vasp_input/POTCAR_Mo @@ -0,0 +1 @@ +2731df97e41766cc617548c5a8267718fdef1f509ac6bafa01e745abea2bdfaa diff --git a/tests/data/STRU.hcp b/tests/data/STRU.hcp new file mode 100644 index 000000000..d55f24cb6 --- /dev/null +++ b/tests/data/STRU.hcp @@ -0,0 +1,23 @@ +ATOMIC_SPECIES +Al 26.982 Al.PD04.PBE.UPF + +NUMERICAL_ORBITAL +./Al_gga_10au_100Ry_3s3p3d.orb + +LATTICE_CONSTANT +1.889716 + +LATTICE_VECTORS + 1.42857 -2.47436 0.00000 + 1.42857 2.47436 0.00000 + 0.00000 0.00000 9.29698 + +ATOMIC_POSITIONS +Direct +Al +0.0 +4 + 0.0000000 0.0000000 0.5000000 1 1 1 + 0.6666670 0.3333330 0.7500000 1 1 1 + 0.0000000 0.0000000 0.0000000 1 1 1 + 0.3333330 0.6666670 0.2500000 1 1 1 diff --git a/tests/data/context.py b/tests/data/context.py index b1d625352..d99d19c1f 100644 --- a/tests/data/context.py +++ b/tests/data/context.py @@ -4,5 +4,6 @@ param_file = 'al.json' abacus_param_file = 'ch4.json' +abacus_stru_file = 'STRU.hcp' def setUpModule(): os.chdir(os.path.abspath(os.path.dirname(__file__))) diff --git a/tests/data/surf.json b/tests/data/surf.json index 63c7bc418..f0bcc45b1 100644 --- a/tests/data/surf.json +++ b/tests/data/surf.json @@ -11,7 +11,7 @@ 1 ], "layer_numb": 3, - "vacuum_max": 9, + "vacuum_max": 9.0, "vacuum_resol": [ 0.5, 1 diff --git a/tests/data/test_disturb_abacus.py b/tests/data/test_disturb_abacus.py new file mode 100644 index 000000000..eca24bc2d --- /dev/null +++ b/tests/data/test_disturb_abacus.py @@ -0,0 +1,50 @@ +import sys, os +import unittest +import numpy as np +from dpgen.data.tools.create_random_disturb import create_disturbs_abacus_dev +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) +__package__ = 'data' +from .context import * + +class TestPertAbacus(unittest.TestCase): + def setUp(self): + create_disturbs_abacus_dev(abacus_stru_file,1) + def tearDown(self): + if os.path.isfile('STRU.hcp1.abacus'): + os.remove('STRU.hcp1.abacus') + def test_stru(self): + if os.path.isfile('STRU.hcp1.abacus'): + stru1 = get_abacus_STRU('STRU.hcp1.abacus') + stru0 = get_abacus_STRU(abacus_stru_file) + self.assertEqual(stru0['atom_names'],stru1['atom_names']) + self.assertEqual(stru0['atom_numbs'],stru1['atom_numbs']) + self.assertEqual(stru0['atom_masses'],stru1['atom_masses']) + coords = stru1['coords'] + cells = stru1['cells'] + mindis = 100 + minm = minn = mini = minj = mink = 0 + maxdis = 0 + volume = np.linalg.det(np.array(cells)) + for m in range(len(coords)): + x1,y1,z1 = coords[m] + + for n in range(m,len(coords)): + for i in range(-1,2): + for j in range(-1,2): + for k in range(-1,2): + if m==n and i==0 and j==0 and k==0:continue + x2 = coords[n][0] + i * cells[0][0] + j * cells[1][0] + k * cells[2][0] + y2 = coords[n][1] + i * cells[0][1] + j * cells[1][1] + k * cells[2][1] + z2 = coords[n][2] + i * cells[0][2] + j * cells[1][2] + k * cells[2][2] + + distance = ((x1-x2)**2 + (y1-y2)**2 + (z1-z2)**2)**0.5 + if distance < mindis: + mindis = distance + self.assertTrue(volume>0.0) + self.assertTrue(mindis>0.01) + + def test_FileExist(self): + self.assertTrue(os.path.isfile('STRU.hcp1.abacus')) + +if __name__ == '__main__': + unittest.main() diff --git a/tests/dispatcher/loc/task0/dir0/test2 b/tests/dispatcher/loc/task0/dir0/test2 new file mode 100644 index 000000000..48e9eaa49 --- /dev/null +++ b/tests/dispatcher/loc/task0/dir0/test2 @@ -0,0 +1 @@ +140c75e5-993c-4644-b877-cd3ceb2b254a \ No newline at end of file diff --git a/tests/dispatcher/loc/task0/test0 b/tests/dispatcher/loc/task0/test0 new file mode 100644 index 000000000..2271a069f --- /dev/null +++ b/tests/dispatcher/loc/task0/test0 @@ -0,0 +1 @@ +dfea7618-49df-42ac-b723-f7c04e349203 \ No newline at end of file diff --git a/tests/dispatcher/loc/task0/test1 b/tests/dispatcher/loc/task0/test1 new file mode 100644 index 000000000..8b014a575 --- /dev/null +++ b/tests/dispatcher/loc/task0/test1 @@ -0,0 +1 @@ +99cee2e2-0de4-43ba-a296-805f4e551ace \ No newline at end of file diff --git a/tests/dispatcher/loc/task1/dir0/test2 b/tests/dispatcher/loc/task1/dir0/test2 new file mode 100644 index 000000000..abb717f2c --- /dev/null +++ b/tests/dispatcher/loc/task1/dir0/test2 @@ -0,0 +1 @@ +0d7eaf5f-0a04-492a-b9ae-c7d77781c928 \ No newline at end of file diff --git a/tests/dispatcher/loc/task1/test0 b/tests/dispatcher/loc/task1/test0 new file mode 100644 index 000000000..c44e41aff --- /dev/null +++ b/tests/dispatcher/loc/task1/test0 @@ -0,0 +1 @@ +b96519be-c495-4150-b634-39b61b54ffd9 \ No newline at end of file diff --git a/tests/dispatcher/loc/task1/test1 b/tests/dispatcher/loc/task1/test1 new file mode 100644 index 000000000..514520d9d --- /dev/null +++ b/tests/dispatcher/loc/task1/test1 @@ -0,0 +1 @@ +00bc5947-dfb6-47e4-909e-3c647b551c82 \ No newline at end of file diff --git a/tests/dispatcher/test_local_context.py b/tests/dispatcher/test_local_context.py index 1b050250d..c5b046485 100644 --- a/tests/dispatcher/test_local_context.py +++ b/tests/dispatcher/test_local_context.py @@ -55,7 +55,7 @@ def test_upload_non_exist(self) : self.job = LocalContext('loc', work_profile) tasks = ['task0', 'task1'] # test uploading non-existing file - with self.assertRaises(RuntimeError): + with self.assertRaises(OSError): self.job.upload(tasks, ['foo']) def test_upload(self) : diff --git a/tests/generator/abacus/INPUT.diy b/tests/generator/abacus/INPUT.diy new file mode 100644 index 000000000..c3018db6a --- /dev/null +++ b/tests/generator/abacus/INPUT.diy @@ -0,0 +1,22 @@ +ntype 2 +ecutwfc 80 +scf_thr 1e-7 +scf_nmax 50 +basis_type pw +gamma_only 1 +dft_functional pbe +mixing_type pulay +mixing_beta 0.4 +symmetry 1 +nbands 5 +nspin 1 +ks_solver cg +smearing_method fixed +smearing_sigma 0.001 +cal_force 1 +cal_stress 1 +deepks_out_labels 0 +deepks_descriptor_lmax 0 +deepks_scf 0 +deepks_model model.ptg +_kspacing 0.04 diff --git a/tests/generator/abacus/KPT b/tests/generator/abacus/KPT new file mode 100644 index 000000000..f5f7f4ec3 --- /dev/null +++ b/tests/generator/abacus/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/generator/context.py b/tests/generator/context.py index f16ea89a1..7e7113a93 100644 --- a/tests/generator/context.py +++ b/tests/generator/context.py @@ -2,13 +2,15 @@ sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..', '..'))) from dpgen.generator.run import * -from dpgen.generator.lib.gaussian import detect_multiplicity +from dpgen.generator.lib.gaussian import detect_multiplicity, _crd2frag from dpgen.generator.lib.ele_temp import NBandsEsti from dpgen.generator.lib.lammps import get_dumped_forces +from dpgen.generator.lib.lammps import get_all_dumped_forces from dpgen.generator.lib.make_calypso import make_calypso_input,write_model_devi_out from dpgen.generator.lib.parse_calypso import _parse_calypso_input,_parse_calypso_dis_mtx param_file = 'param-mg-vasp.json' +param_file_merge_traj = 'param-mg-vasp_merge_traj.json' param_file_v1 = 'param-mg-vasp-v1.json' param_file_v1_et = 'param-mg-vasp-v1-et.json' param_old_file = 'param-mg-vasp-old.json' @@ -26,6 +28,7 @@ param_pwmat_file = 'param-pyridine-pwmat.json' param_abacus_file = 'param-pyridine-abacus.json' param_abacus_post_file = 'param-methane-abacus.json' +param_diy_abacus_post_file = 'param-methane-abacus-diy.json' param_amber_file = "param-amber.json" param_multiple_trust_file = 'param-mg-vasp-multi-trust.json' diff --git a/tests/generator/param-methane-abacus-diy.json b/tests/generator/param-methane-abacus-diy.json new file mode 100644 index 000000000..f7dbbe3d3 --- /dev/null +++ b/tests/generator/param-methane-abacus-diy.json @@ -0,0 +1,138 @@ +{ + "type_map": ["H", "C"], + "mass_map": [1.0, 12.0], + + "_comment": "initial data set for Training and the number of frames in each training batch", + "init_data_prefix": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run_abacus/", + "init_data_sys": [ + "abacus_init_data" + ], + "init_batch_size": [ + 8 + ], + + "_comment": "configurations for starting MD in Exploration and batch sizes when traning snapshots derived from these configs (if they were selected)", + "sys_configs_prefix": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run", + "sys_configs": [ + [ + "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/000000/POSCAR", + "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/000001/POSCAR", + "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000[2-9]/POSCAR" + ], + [ + "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR" + ] + ], + "sys_batch_size": [ + 8, + 8 + ], + + "_comment": " 00.train ", + "numb_models": 4, + + "default_training_param": { + "model": { + "type_map": ["H","C"], + "descriptor": { + "type": "se_a", + "sel": [16,4], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [10,20,40], + "resnet_dt": false, + "axis_neuron": 12, + "seed": 0 + }, + "fitting_net": { + "neuron": [120,120,120], + "resnet_dt": true, + "coord_norm": true, + "type_fitting_net": false, + "seed": 0 + } + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0, + "limit_pref_v": 0 + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 180, + "decay_rate": 0.95 + }, + "training": { + "systems": [], + "set_prefix": "set", + "stop_batch": 36000, + "batch_size": 1, + "seed": 1, + "_comment": "frequencies counted in batch", + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "load_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json" + } + }, + + "_comment": " 01.model_devi ", + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": false, + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "temps": [ + 50 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 1000, + "ensemble": "nvt", + "_idx": "00" + }, + { + "sys_idx": [ + 1 + ], + "temps": [ + 50 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 3000, + "ensemble": "nvt", + "_idx": "01" + } + ], + + "_comment": " 02.fp ", + "fp_style": "abacus", + "shuffle_poscar": false, + "fp_task_max": 30, + "fp_task_min": 8, + "fp_pp_path": ".", + "fp_pp_files": [ "./H_HSCV_PBE-1.0.UPF","./C_HSCV_PBE-1.0.UPF"], + "fp_incar": "abacus/INPUT.diy", + "_k_points": [3, 3, 3, 0, 0, 0], + "_fp_kpt_file": "./abacus/KPT" +} diff --git a/tests/generator/param-methane-abacus.json b/tests/generator/param-methane-abacus.json index e9fb42cff..0b2ab547a 100644 --- a/tests/generator/param-methane-abacus.json +++ b/tests/generator/param-methane-abacus.json @@ -126,33 +126,36 @@ ], "_comment": " 02.fp ", - "fp_style": "abacus/scf", + "fp_style": "abacus", "shuffle_poscar": false, "fp_task_max": 30, "fp_task_min": 8, "fp_pp_path": ".", "fp_pp_files": [ "./H_HSCV_PBE-1.0.UPF","./C_HSCV_PBE-1.0.UPF"], + "_fp_kpt_file": "./abacus/KPT", + "_k_points": [3,3,3,0,0,0], "user_fp_params":{ "ntype": 2, "ecutwfc": 80, - "dr2": 1e-7, - "niter": 50, + "scf_thr": 1e-7, + "scf_nmax": 50, "basis_type": "pw", - "gamma_only": true, + "gamma_only": 1, + "_kspacing": 0.04, "dft_functional": "pbe", - "mixing_type": "pulay", + "mixing_type": "pulay", "mixing_beta": 0.4, "symmetry": 1, "nbands": 5, "nspin": 1, "ks_solver": "cg", - "smearing": "fixed", - "sigma": 0.001, - "force":1, - "stress":1, - "out_descriptor":0, - "lmax_descriptor":0, + "smearing_method": "fixed", + "smearing_sigma": 0.001, + "cal_force":1, + "cal_stress":1, + "deepks_out_labels":0, + "deepks_descriptor_lmax":0, "deepks_scf":0, - "model_file":"model.ptg" + "deepks_model":"model.ptg" } } diff --git a/tests/generator/param-mg-vasp-diy.json b/tests/generator/param-mg-vasp-diy.json index cc2071c31..f095f85f1 100644 --- a/tests/generator/param-mg-vasp-diy.json +++ b/tests/generator/param-mg-vasp-diy.json @@ -70,8 +70,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,1], "temps": [50,100], "press": [1.0,2.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"} diff --git a/tests/generator/param-mg-vasp-old.json b/tests/generator/param-mg-vasp-old.json index 8b85990f0..3926876c2 100644 --- a/tests/generator/param-mg-vasp-old.json +++ b/tests/generator/param-mg-vasp-old.json @@ -70,8 +70,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,1], "temps": [50,100], "press": [1.0,2.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"} diff --git a/tests/generator/param-mg-vasp-v1-et.json b/tests/generator/param-mg-vasp-v1-et.json index 7397eac67..cfa8071d1 100644 --- a/tests/generator/param-mg-vasp-v1-et.json +++ b/tests/generator/param-mg-vasp-v1-et.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 } diff --git a/tests/generator/param-mg-vasp-v1.json b/tests/generator/param-mg-vasp-v1.json index 59c953e9e..9355bea0d 100644 --- a/tests/generator/param-mg-vasp-v1.json +++ b/tests/generator/param-mg-vasp-v1.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 } diff --git a/tests/generator/param-mg-vasp.json b/tests/generator/param-mg-vasp.json index 9693f4c1f..df2c86172 100644 --- a/tests/generator/param-mg-vasp.json +++ b/tests/generator/param-mg-vasp.json @@ -70,8 +70,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,1], "temps": [50,100], "press": [1.0,2.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"} diff --git a/tests/generator/param-mg-vasp_merge_traj.json b/tests/generator/param-mg-vasp_merge_traj.json new file mode 100644 index 000000000..4d8f1c75f --- /dev/null +++ b/tests/generator/param-mg-vasp_merge_traj.json @@ -0,0 +1,108 @@ +{ + "type_map": ["Mg", "Al"], + "mass_map": [24, 27], + + "init_data_prefix": "data", + "init_data_sys": ["deepmd" + ], + "init_batch_size": [16], + "sys_configs": [ + ["data/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale*/000000/POSCAR"], + ["data/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale*/000001/POSCAR"] + ], + "_comment": "0 1 2 3", + "_comment": "4 5 6 7", + "sys_batch_size": [1, 1 + ], + + "_comment": " 00.train ", + "numb_models": 4, + "default_training_param" : { + "_comment": " model parameters", + "use_smooth": true, + "sel_a": [90], + "rcut_smth": 2.00, + "rcut": 6.00, + "filter_neuron": [25, 50, 100], + "filter_resnet_dt": false, + "n_axis_neuron": 12, + "n_neuron": [240, 240, 240], + "resnet_dt": true, + "coord_norm": true, + "type_fitting_net": false, + + "_comment": " traing controls", + "systems": [], + "set_prefix": "set", + "stop_batch": 400000, + "batch_size": 1, + "start_lr": 0.002, + "decay_steps": 2000, + "decay_rate": 0.95, + "seed": 0, + + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0, + + "_comment": " display and restart", + "_comment": " frequencies counted in batch", + "disp_file": "lcurve.out", + "disp_freq": 2000, + "numb_test": 10, + "save_freq": 20000, + "save_ckpt": "model.ckpt", + "load_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + + "_comment": "that's all" + }, + + "_comment": " 01.model_devi ", + "_comment": "model_devi_skip: the first x of the recorded frames", + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.050, + "model_devi_f_trust_hi": 0.150, + "model_devi_merge_traj": true, + "model_devi_jobs": [ + {"sys_idx": [0,1], "temps": [50,100], "press": [1.0,2.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"} + ], + + "_comment": " 02.fp ", + "fp_style": "vasp", + "shuffle_poscar": false, + "fp_task_max": 100, + "fp_task_min": 10, + "fp_pp_path": ".", + "fp_pp_files": ["vasp/potcars/POTCAR.mg", "vasp/potcars/POTCAR.al"], + "_comment": " user provided vasp script ", + "user_fp_params": { + "PREC": "A", + "ENCUT": 600, + "ISYM": 0, + "ALGO": "fast", + "EDIFF": 1e-05, + "LREAL": "A", + "NPAR": 1, + "KPAR": 1, + "NELMIN": 4, + "ISIF": 2, + "ISMEAR": 1, + "SIGMA": 0.25, + "IBRION": -1, + "NSW": 0, + "LWAVE": false, + "LCHARG": false, + "PSTRESS": 0, + "KSPACING": 0.16, + "KGAMMA": false + }, + "_comment": " that's all " +} diff --git a/tests/generator/param-mgo-cp2k-exinput.json b/tests/generator/param-mgo-cp2k-exinput.json index 88093ace4..0c4f33b75 100644 --- a/tests/generator/param-mgo-cp2k-exinput.json +++ b/tests/generator/param-mgo-cp2k-exinput.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-cp2k.json b/tests/generator/param-pyridine-cp2k.json index fba915b8e..1dd5f737c 100644 --- a/tests/generator/param-pyridine-cp2k.json +++ b/tests/generator/param-pyridine-cp2k.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-gaussian.json b/tests/generator/param-pyridine-gaussian.json index ecd0a9d96..a92f6ee6f 100644 --- a/tests/generator/param-pyridine-gaussian.json +++ b/tests/generator/param-pyridine-gaussian.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-pwmat.json b/tests/generator/param-pyridine-pwmat.json index 803068699..d19f71289 100644 --- a/tests/generator/param-pyridine-pwmat.json +++ b/tests/generator/param-pyridine-pwmat.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-pwscf-old.json b/tests/generator/param-pyridine-pwscf-old.json index 210a3325d..145d9aadf 100644 --- a/tests/generator/param-pyridine-pwscf-old.json +++ b/tests/generator/param-pyridine-pwscf-old.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-pwscf.json b/tests/generator/param-pyridine-pwscf.json index d3c69078a..94af3e8b6 100644 --- a/tests/generator/param-pyridine-pwscf.json +++ b/tests/generator/param-pyridine-pwscf.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-siesta.json b/tests/generator/param-pyridine-siesta.json index afffcddf0..d718d52ed 100644 --- a/tests/generator/param-pyridine-siesta.json +++ b/tests/generator/param-pyridine-siesta.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/test_calypso.py b/tests/generator/test_calypso.py index b302cfca6..958b9e40e 100644 --- a/tests/generator/test_calypso.py +++ b/tests/generator/test_calypso.py @@ -46,9 +46,9 @@ def test_write_model_devi_out(self): os.remove('model_devi.out') def test_make_calypso_input(self): - ret = make_calypso_input(["Mg","Al","Cu"],[1,1,1],[1,4],[30],[ + ret = make_calypso_input(["Mg","Al","Cu"],[1,1,1],[1,4],30,[ [1.48,1.44,1.59],[1.44,1.41,1.56],[1.59,1.56,1.70] - ],[0.6],[5],[3],[13],"T","T",[31],[[1,10],[1,10],[1,10]],[0],[0.01]) + ],0.6,5,3,13,"T","T",31,[[1,10],[1,10],[1,10]],0,0.01) #with open('calypso_test_path/input.dat','w') as fin: with open('input.dat','w') as fin: fin.write(ret) @@ -69,9 +69,9 @@ def test_make_calypso_input(self): break def test_parse_calypso_input(self): - ret = make_calypso_input(["Mg","Al","Cu"],[1,1,1],[1,4],[30],[ + ret = make_calypso_input(["Mg","Al","Cu"],[1,1,1],[1,4],30,[ [1.48,1.44,1.59],[1.44,1.41,1.56],[1.59,1.56,1.70] - ],[0.6],[5],[3],[13],"T","T",[31],[[1,10],[1,10],[1,10]],[0],[0.01]) + ],0.6,5,3,13,"T","T",31,[[1,10],[1,10],[1,10]],0,0.01) #with open('calypso_test_path/input.dat','w') as fin: with open('input.dat','w') as fin: fin.write(ret) diff --git a/tests/generator/test_cluster.py b/tests/generator/test_cluster.py index 8775d1319..4fcdeb551 100644 --- a/tests/generator/test_cluster.py +++ b/tests/generator/test_cluster.py @@ -6,7 +6,7 @@ sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) __package__ = 'generator' -from .context import take_cluster +from .context import take_cluster, _crd2frag from .context import setUpModule from .comp_sys import CompSys @@ -36,5 +36,21 @@ def setUp (self) : self.system_2.data['cells'] = self.system_1['cells'] self.places=0 + +class TestCrd2Frag(unittest.TestCase): + def test_crd2frag_pbc(self): + crds = np.array([[0., 0., 0.], [19., 19., 19.]]) + symbols = ["O", "O"] + cell = np.diag([20., 20., 20.]) + frag_numb, _ = _crd2frag(symbols, crds, pbc=True, cell=cell) + self.assertEqual(frag_numb, 1) + + def test_crd2frag_nopbc(self): + crds = np.array([[0., 0., 0.], [19., 19., 19.]]) + symbols = ["O", "O"] + frag_numb, _ = _crd2frag(symbols, crds, pbc=False) + self.assertEqual(frag_numb, 2) + + if __name__ == '__main__': unittest.main() diff --git a/tests/generator/test_gromacs_engine.py b/tests/generator/test_gromacs_engine.py index fe7da360e..b8b01a84b 100644 --- a/tests/generator/test_gromacs_engine.py +++ b/tests/generator/test_gromacs_engine.py @@ -40,8 +40,6 @@ def setUp(self): "model_devi_dt": 0.001, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.10, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": False, "model_devi_skip": 0, "model_devi_nopbc": True, @@ -88,7 +86,9 @@ def _copy_outputs(self, path_1, path_2): shutil.copy(os.path.join(path_1, "model_devi.out"), os.path.join(path_2, "model_devi.out")) shutil.copytree(os.path.join(path_1, "traj"), os.path.join(path_2, "traj")) - def test_make_model_devi_gromacs(self): + + @unittest.skipIf(importlib.util.find_spec("openbabel") != None, "when openbabel is found, this test will be skipped. ") + def test_make_model_devi_gromacs_without_openbabel(self): flag = make_model_devi(iter_index=0, jdata=self.jdata, mdata={"deepmd_version": "2.0"}) @@ -100,10 +100,13 @@ def test_make_model_devi_gromacs(self): self._check_dir(self.model_devi_task_path, post=True) @unittest.skipIf(importlib.util.find_spec("openbabel") is None, "requires openbabel") - def test_make_fp_gaussian(self): + def test_make_model_devi_gromacs_with_openbabel(self): + flag = make_model_devi(iter_index=0, + jdata=self.jdata, + mdata={"deepmd_version": "2.0"}) + self._copy_outputs(os.path.join(self.dirname, "outputs"), self.model_devi_task_path) make_fp_gaussian(iter_index=0, jdata=self.jdata) candi = np.loadtxt(os.path.join(self.fp_path, "candidate.shuffled.000.out"), dtype=np.str) - candi_ref = np.loadtxt(os.path.join(self.dirname, "outputs", "candidate.shuffled.000.out"), dtype=np.str) self.assertEqual(sorted([int(i) for i in candi[:,1]]), [0,10,20,30,50]) diff --git a/tests/generator/test_lammps.py b/tests/generator/test_lammps.py index b1dcc55a4..f1205162c 100644 --- a/tests/generator/test_lammps.py +++ b/tests/generator/test_lammps.py @@ -6,6 +6,7 @@ sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) __package__ = 'generator' from .context import get_dumped_forces +from .context import get_all_dumped_forces class TestGetDumpForce(unittest.TestCase): def setUp(self): @@ -36,3 +37,44 @@ def test_read_dump(self): ff = ff.reshape([-1]) for ii in range(6): self.assertAlmostEqual(ff[ii], self.expected_f[ii]) + +class TestGetDumpForce(unittest.TestCase): + def setUp(self): + file_content = textwrap.dedent("""\ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +2 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.0000000000000000e+01 0.0000000000000000e+00 +0.0000000000000000e+00 1.0000000000000000e+01 0.0000000000000000e+00 +0.0000000000000000e+00 1.0000000000000000e+01 0.0000000000000000e+00 +ITEM: ATOMS id type x y z fx fy fz +1 1 5.38154 4.06861 3.60573 0.000868817 -0.00100822 -0.000960258 +2 2 3.9454 4.80321 4.38469 0.000503458 -0.000374043 -9.15676e-05 +ITEM: TIMESTEP +10 +ITEM: NUMBER OF ATOMS +2 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.0000000000000000e+01 0.0000000000000000e+00 +0.0000000000000000e+00 1.0000000000000000e+01 0.0000000000000000e+00 +0.0000000000000000e+00 1.0000000000000000e+01 0.0000000000000000e+00 +ITEM: ATOMS id type x y z fx fy fz +1 1 5.35629 3.93297 3.70556 -0.125424 0.0481604 -0.0833015 +2 2 3.93654 4.79972 4.48179 0.134843 -0.0444238 -0.143111 +""") + with open('tmp.dump', 'w') as fp: + fp.write(file_content) + self.expected_f = [ 0.000868817 , -0.00100822 , -0.000960258 , 0.000503458 , -0.000374043 , -9.15676e-05 , -0.125424 , 0.0481604 , -0.0833015 , 0.134843 , -0.0444238 , -0.143111] + def tearDown(self): + if os.path.isfile('tmp.dump'): + os.remove('tmp.dump') + + def test_read_all_dump(self): + ff = get_all_dumped_forces('tmp.dump') + ff = np.array(ff) + self.assertEqual(ff.shape, (2,2,3)) + ff = ff.reshape([-1]) + for ii in range(12): + self.assertAlmostEqual(ff[ii], self.expected_f[ii]) diff --git a/tests/generator/test_make_fp.py b/tests/generator/test_make_fp.py index 65a371114..ae8e9d9a6 100644 --- a/tests/generator/test_make_fp.py +++ b/tests/generator/test_make_fp.py @@ -10,10 +10,12 @@ from .context import detect_multiplicity from .context import parse_cur_job from .context import param_file +from .context import param_file_merge_traj from .context import param_old_file from .context import param_pwscf_file from .context import param_pwscf_old_file from .context import param_abacus_post_file +from .context import param_diy_abacus_post_file from .context import param_siesta_file from .context import param_gaussian_file from .context import param_cp2k_file @@ -155,8 +157,8 @@ calculation scf\n\ ntype 2\n\ ecutwfc 80.000000\n\ -dr2 1.000000e-07\n\ -niter 50\n\ +scf_thr 1.000000e-07\n\ +scf_nmax 50\n\ basis_type pw\n\ gamma_only 1\n\ dft_functional pbe\n\ @@ -166,14 +168,14 @@ nbands 5\n\ nspin 1\n\ ks_solver cg\n\ -smearing fixed\n\ -sigma 0.001000\n\ -force 1\n\ -stress 1\n\ -out_descriptor 0\n\ -lmax_descriptor 0\n\ +smearing_method fixed\n\ +smearing_sigma 0.001000\n\ +cal_force 1\n\ +cal_stress 1\n\ +deepks_out_labels 0\n\ +deepks_descriptor_lmax 0\n\ deepks_scf 0\n\ -model_file model.ptg\n" +deepks_model model.ptg\n" abacus_kpt_ref = "K_POINTS\n\ 0\n\ @@ -218,7 +220,7 @@ def _write_lammps_dump(sys, dump_file, f_idx = 0) : bd, tilt = _box2dumpbox(np.zeros(3), cell) atype = sys['atom_types'] natoms = len(sys['atom_types']) - with open(dump_file, 'w') as fp: + with open(dump_file, 'a') as fp: fp.write('ITEM: TIMESTEP\n') fp.write('0\n') fp.write('ITEM: NUMBER OF ATOMS\n') @@ -270,6 +272,52 @@ def _make_fake_md(idx, md_descript, atom_types, type_map, ele_temp = None) : with open(os.path.join(task_dir, 'job.json'), 'w') as fp: json.dump({"ele_temp": ele_temp[sidx][midx]}, fp) +def _make_fake_md_merge_traj(idx, md_descript, atom_types, type_map, ele_temp = None) : + """ + md_descript: list of dimension + [n_sys][n_MD][n_frame] + ele_temp: list of dimension + [n_sys][n_MD] + """ + natoms = len(atom_types) + ntypes = len(type_map) + atom_types = np.array(atom_types, dtype = int) + atom_numbs = [np.sum(atom_types == ii) for ii in range(ntypes)] + sys = dpdata.System() + sys.data['atom_names'] = type_map + sys.data['atom_numbs'] = atom_numbs + sys.data['atom_types'] = atom_types + for sidx,ss in enumerate(md_descript) : + for midx,mm in enumerate(ss) : + nframes = len(mm) + cells = np.random.random([nframes,3,3]) + coords = np.random.random([nframes,natoms,3]) + sys.data['coords'] = coords + sys.data['cells'] = cells + task_dir = os.path.join('iter.%06d' % idx, + '01.model_devi', + 'task.%03d.%06d' % (sidx, midx)) + cwd = os.getcwd() + os.makedirs(task_dir,exist_ok = True) + for ii in range(nframes): + _write_lammps_dump(sys,os.path.join(task_dir,'all.lammpstrj'),ii) + file_content = """\ +0.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 +1.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.899999999999999800e-02 0.000000000000000000e+00 0.000000000000000000e+00 +2.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 5.799999999999999600e-02 0.000000000000000000e+00 0.000000000000000000e+00 +3.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 8.699999999999999400e-02 0.000000000000000000e+00 0.000000000000000000e+00 +4.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.159999999999999920e-01 0.000000000000000000e+00 0.000000000000000000e+00 +5.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.449999999999999900e-01 0.000000000000000000e+00 0.000000000000000000e+00 +6.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.739999999999999880e-01 0.000000000000000000e+00 0.000000000000000000e+00 +7.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.029999999999999860e-01 0.000000000000000000e+00 0.000000000000000000e+00 +8.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.319999999999999840e-01 0.000000000000000000e+00 0.000000000000000000e+00 +9.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.610000000000000098e-01 0.000000000000000000e+00 0.000000000000000000e+00 +""" + with open(os.path.join(task_dir, 'model_devi.out') , 'w') as fp: + fp.write(file_content) + if ele_temp is not None: + with open(os.path.join(task_dir, 'job.json'), 'w') as fp: + json.dump({"ele_temp": ele_temp[sidx][midx]}, fp) def _check_poscars(testCase, idx, fp_task_max, type_map) : fp_path = os.path.join('iter.%06d' % idx, '02.fp') @@ -296,6 +344,40 @@ def _check_poscars(testCase, idx, fp_task_max, type_map) : sys1 = dpdata.System(poscar_file, fmt = 'vasp/poscar') test_atom_names(testCase, sys0, sys1) +def _check_poscars_merge_traj(testCase, idx, fp_task_max, type_map ) : + fp_path = os.path.join('iter.%06d' % idx, '02.fp') + candi_files = glob.glob(os.path.join(fp_path, 'candidate.shuffled.*.out')) + candi_files.sort() + sys_idx = [str(os.path.basename(ii).split('.')[2]) for ii in candi_files] + for sidx,ii in zip(sys_idx, candi_files) : + md_task = [] + f_idx = [] + with open(ii) as fp: + for ii in fp : + md_task.append(ii.split()[0]) + f_idx.append(ii.split()[1]) + md_task = md_task[:fp_task_max] + f_idx = f_idx[:fp_task_max] + cc = 0 + label_0 = 0 + label_1 = 0 + + for tt,ff in zip(md_task, f_idx) : + traj_file = os.path.join(tt, 'all.lammpstrj') + poscar_file = os.path.join(fp_path, + 'task.%03d.%06d' % (int(sidx), cc), + 'POSCAR') + cc += 1 + sys0 = dpdata.System(traj_file, fmt = 'lammps/dump', type_map = type_map) + sys1 = dpdata.System(poscar_file, fmt = 'vasp/poscar') + new_coords_0 = float(sys1["coords"][0][0][0]) + new_coords_1 = float(sys1["coords"][0][1][0]) + if (label_0 == new_coords_0 and label_1 == new_coords_1): + raise RuntimeError("The exact same POSCAR is generated under different first-principles calculation catalogs") + label_0 = new_coords_0 + label_1 = new_coords_1 + test_atom_names(testCase, sys0[int(int(ff)/10)], sys1) + def _check_kpoints_exists(testCase, idx) : fp_path = os.path.join('iter.%06d' % idx, '02.fp') tasks = glob.glob(os.path.join(fp_path, 'task.*')) @@ -575,8 +657,10 @@ def test_make_fp_abacus(self): shutil.rmtree('iter.000000') with open (param_abacus_post_file, 'r') as fp : jdata = json.load (fp) + fp.close() with open (machine_file, 'r') as fp: mdata = json.load (fp) + fp.close() md_descript = [] nsys = 2 nmd = 3 @@ -592,6 +676,36 @@ def test_make_fp_abacus(self): make_fp(0, jdata, {}) _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi']) _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map']) + _check_abacus_input(self, 0) + _check_abacus_kpt(self, 0) + _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files']) + shutil.rmtree('iter.000000') + + def test_make_fp_abacus_from_input(self): + ## Verify if user chooses to diy ABACUS INPUT totally. + setUpModule() + if os.path.isdir('iter.000000') : + shutil.rmtree('iter.000000') + with open (param_diy_abacus_post_file, 'r') as fp : + jdata = json.load (fp) + fp.close() + with open (machine_file, 'r') as fp: + mdata = json.load (fp) + fp.close() + md_descript = [] + nsys = 2 + nmd = 3 + n_frame = 10 + for ii in range(nsys) : + tmp = [] + for jj in range(nmd) : + tmp.append(np.arange(0, 0.29, 0.29/10)) + md_descript.append(tmp) + atom_types = [0, 1, 0, 1] + type_map = jdata['type_map'] + _make_fake_md(0, md_descript, atom_types, type_map) + make_fp(0, jdata, {}) + _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi']) _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map']) _check_abacus_input(self, 0) _check_abacus_kpt(self, 0) @@ -677,6 +791,37 @@ def test_make_fp_vasp(self): # checked elsewhere # _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files']) shutil.rmtree('iter.000000') + + def test_make_fp_vasp_merge_traj(self): + setUpModule() + if os.path.isdir('iter.000000') : + shutil.rmtree('iter.000000') + with open (param_file_merge_traj, 'r') as fp : + jdata = json.load (fp) + with open (machine_file, 'r') as fp: + mdata = json.load (fp) + md_descript = [] + nsys = 2 + nmd = 3 + n_frame = 10 + for ii in range(nsys) : + tmp = [] + for jj in range(nmd) : + tmp.append(np.arange(0, 0.29, 0.29/10)) + md_descript.append(tmp) + atom_types = [0, 1, 0, 1] + type_map = jdata['type_map'] + + _make_fake_md_merge_traj(0, md_descript, atom_types, type_map) + make_fp(0, jdata, {"fp_user_forward_files" : ["vdw_kernel.bindat"] }) + _check_poscars_merge_traj(self, 0, jdata['fp_task_max'], jdata['type_map']) + #_check_incar_exists(self, 0) + _check_incar(self, 0) + _check_kpoints_exists(self, 0) + _check_kpoints(self,0) + # checked elsewhere + # _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files']) + shutil.rmtree('iter.000000') def test_make_fp_vasp_old(self): setUpModule() diff --git a/tests/generator/test_make_md.py b/tests/generator/test_make_md.py index e41afeeae..1f756f29b 100644 --- a/tests/generator/test_make_md.py +++ b/tests/generator/test_make_md.py @@ -53,9 +53,8 @@ def _check_confs(testCase, idx, jdata) : for ii in sys_idx : sys_poscars = [] for ss in sys_configs[ii]: - tmp_poscars = glob.glob(ss) + tmp_poscars = sorted(glob.glob(ss)) sys_poscars += tmp_poscars - sys_poscars.sort() poscars.append(sys_poscars) for ii in tasks : conf_file = os.path.join(ii, 'conf.lmp') @@ -206,8 +205,6 @@ def test_make_model_devi (self) : "shuffle_poscar": False, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_plumed": True, "model_devi_jobs": [ {"sys_idx": [0, 1], 'traj_freq': 10, "template": {"lmp": "lmp/input.lammps", "plm": "lmp/input.plumed"}, @@ -323,8 +320,6 @@ def test_make_model_devi_null (self) : "shuffle_poscar": False, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_plumed": True, "model_devi_jobs": [ {"sys_idx": [0, 1], 'traj_freq': 10, "template":{"lmp": "lmp/input.lammps", "plm": "lmp/input.plumed"}, diff --git a/tests/generator/test_make_train.py b/tests/generator/test_make_train.py index 583447a35..12fbd9cf7 100644 --- a/tests/generator/test_make_train.py +++ b/tests/generator/test_make_train.py @@ -6,7 +6,8 @@ sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))) __package__ = 'generator' -from .context import make_train +import tempfile +from .context import make_train, run_train from .context import param_file from .context import param_file_v1 from .context import param_file_v1_et @@ -306,6 +307,61 @@ def test_1_data_v1_eletron_temp(self) : shutil.rmtree('iter.000001') shutil.rmtree('iter.000000') + def test_1_data_v1_h5(self) : + """Test HDF5 file as input data.""" + dpdata.LabeledSystem("data/deepmd", fmt='deepmd/npy').to_deepmd_hdf5('data/deepmd.hdf5') + with open (param_file_v1, 'r') as fp : + jdata = json.load (fp) + jdata.pop('use_ele_temp', None) + jdata['init_data_sys'].append('deepmd.hdf5') + jdata['init_batch_size'].append('auto') + with open (machine_file_v1, 'r') as fp: + mdata = json.load (fp) + make_train(0, jdata, mdata) + # make fake fp results #data == fp_task_min + _make_fake_fp(0, 0, jdata['fp_task_min']) + # make iter1 train + make_train(1, jdata, mdata) + # check data is linked + self.assertTrue(os.path.isdir(os.path.join('iter.000001', '00.train', 'data.iters', 'iter.000000', '02.fp'))) + # check models inputs + with open(os.path.join('iter.%06d' % 1, + '00.train', + '%03d' % 0, + "input.json")) as fp: + jdata0 = json.load(fp) + self.assertEqual(jdata0['training']['systems'], [ + '../data.init/deepmd', + '../data.init/deepmd.hdf5#', + '../data.iters/iter.000000/02.fp/data.000', + ]) + # test run_train -- confirm transferred files are correct + with tempfile.TemporaryDirectory() as remote_root: + run_train(1, jdata, { + "api_version": "1.0", + "train_command": ( + "test -d ../data.init/deepmd" + "&& test -f ../data.init/deepmd.hdf5" + "&& test -d ../data.iters/iter.000000/02.fp/data.000" + "&& touch frozen_model.pb lcurve.out model.ckpt.meta model.ckpt.index model.ckpt.data-00000-of-00001 checkpoint" + "&& echo dp" + ), + "train_machine": { + "batch_type": "shell", + "local_root": "./", + "remote_root": remote_root, + "context_type": "local", + }, + "train_resources": { + "group_size": 1, + }, + }) + + # remove testing dirs + shutil.rmtree('iter.000001') + shutil.rmtree('iter.000000') + os.remove('data/deepmd.hdf5') + if __name__ == '__main__': unittest.main() diff --git a/tests/generator/test_post_fp.py b/tests/generator/test_post_fp.py index 30f30b747..ffa65652b 100644 --- a/tests/generator/test_post_fp.py +++ b/tests/generator/test_post_fp.py @@ -276,8 +276,9 @@ def setUp(self): self.system_1 = list(ms.systems.values())[0] with open (param_amber_file, 'r') as fp : jdata = json.load (fp) + jdata['type_map'] = self.system_1.get_atom_names() post_fp(0, jdata) - self.system_2 = list(dpdata.MultiSystems().from_deepmd_raw('iter.000000/02.fp/data.000').systems.values())[0] + self.system_2 = list(dpdata.MultiSystems(type_map = jdata['type_map']).from_deepmd_raw('iter.000000/02.fp/data.000').systems.values())[0] if __name__ == '__main__': diff --git a/tests/simplify/context.py b/tests/simplify/context.py new file mode 100644 index 000000000..3e7d3fc0b --- /dev/null +++ b/tests/simplify/context.py @@ -0,0 +1,6 @@ +import sys +import os + +sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..', '..'))) + +import dpgen.simplify.simplify \ No newline at end of file diff --git a/tests/simplify/test_get_multi_system.py b/tests/simplify/test_get_multi_system.py new file mode 100644 index 000000000..31cadb963 --- /dev/null +++ b/tests/simplify/test_get_multi_system.py @@ -0,0 +1,51 @@ +import unittest +import os +import shutil + +import numpy as np +import dpdata + +from context import dpgen + + +class TestGetMultiSystem(unittest.TestCase): + def setUp(self) -> None: + system = dpdata.System(data={ + "atom_names": ["H"], + "atom_numbs": [1], + "atom_types": np.zeros((1,), dtype=int), + "coords": np.zeros((1, 1, 3), dtype=np.float32), + "cells": np.zeros((1, 3, 3), dtype=np.float32), + "orig": np.zeros(3, dtype=np.float32), + "nopbc": True, + "energies": np.zeros((1,), dtype=np.float32), + "forces": np.zeros((1, 1, 3), dtype=np.float32), + }) + system.to_deepmd_npy("data0") + system.to_deepmd_npy("data1") + system.to_deepmd_hdf5("data2.hdf5") + self.data = [ + "data0", + "data1", + "data2.hdf5", + ] + + def tearDown(self) -> None: + for dd in self.data: + if dd.endswith(".hdf5"): + os.remove(dd) + else: + shutil.rmtree(dd) + + def test_get_multi_system(self): + for list_data in (True, False): + for labeled in (True, False): + with self.subTest(list_data=list_data, labeled=labeled): + ms = dpgen.simplify.simplify.get_multi_system( + self.data if list_data else self.data[0], + {"labeled": labeled}, + ) + assert isinstance(ms, dpdata.MultiSystems) + for ss in ms.systems.values(): + assert isinstance(ss, dpdata.LabeledSystem if labeled else dpdata.System) + assert ms.get_nframes() == len(self.data) if list_data else 1 diff --git a/tests/test_check_examples.py b/tests/test_check_examples.py index 61dbbc977..a8029c644 100644 --- a/tests/test_check_examples.py +++ b/tests/test_check_examples.py @@ -7,14 +7,26 @@ from dpgen.util import normalize from dpgen.data.arginfo import ( + init_bulk_jdata_arginfo, + init_surf_jdata_arginfo, init_reaction_jdata_arginfo, ) from dpgen.simplify.arginfo import ( simplify_jdata_arginfo, + simplify_mdata_arginfo, +) +from dpgen.generator.arginfo import ( + run_jdata_arginfo, + run_mdata_arginfo, ) +init_bulk_jdata = init_bulk_jdata_arginfo() +init_surf_jdata = init_surf_jdata_arginfo() init_reaction_jdata = init_reaction_jdata_arginfo() simplify_jdata = simplify_jdata_arginfo() +simplify_mdata = simplify_mdata_arginfo() +run_jdata = run_jdata_arginfo() +run_mdata = run_mdata_arginfo() # directory of examples p_examples = Path(__file__).parent.parent / "examples" @@ -22,8 +34,57 @@ # input_files : tuple[tuple[Argument, Path]] # tuple of example list input_files = ( + (init_bulk_jdata, p_examples / "init" / "ch4.json"), + (init_surf_jdata, p_examples / "init" / "surf.json"), + # (init_surf_jdata, p_examples / "init" / "al.json"), + # (init_surf_jdata, p_examples / "init" / "cu.surf.hcp.111.json"), (init_reaction_jdata, p_examples / "init" / "reaction.json"), (simplify_jdata, p_examples / "simplify" / "qm7.json"), + (simplify_jdata, p_examples / "simplify-MAPbI3-scan-lebesgue" / "simplify_example" / "simplify.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-vasp" / "param_CH4_deepmd-kit-2.0.1.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-cp2k" / "param_CH4_deepmd-kit-2.0.1.json"), + #(run_jdata, p_examples / "run" / "dp2.x-gromacs-gaussian" / "param.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "CH4" / "param_CH4_deepmd-kit-1.1.0.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "Al" / "param_al_all_gpu-deepmd-kit-1.1.0.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp-et" / "param_elet.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-ABACUS-lcao" / "fcc-al" / "run_param.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-ABACUS-pw" / "fcc-al" / "run_param.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-cp2k" / "methane" / "param-ch4.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-pw" / "methane" / "param.json"), + (run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-lcao-dpks" / "methane" / "param.json"), + (run_jdata, p_examples / "run" / "dp1.x_lammps_gaussian" / "dodecane" / "dodecane.json"), + (run_jdata, p_examples / "run" / "dp-lammps-enhance_sampling" / "param.json"), + #(run_jdata, p_examples / "run" / "deprecated" / "param-mg-vasp.json"), + #(run_jdata, p_examples / "run" / "deprecated" / "param-mg-vasp-ucloud.json"), + #(run_jdata, p_examples / "run" / "deprecated" / "param-pyridine-pwscf.json"), + #(run_jdata, p_examples / "run" / "deprecated" / "param-h2oscan-vasp.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-cp2k" / "CH4" / "param_CH4.json"), + #(run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-pwmat" / "param_CH4.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-siesta" / "dp-lammps-siesta" / "CH4" / "param_CH4.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "Al" / "param_al_all_gpu.json"), + (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "CH4" / "param_CH4.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-gaussian" / "param_C4H16N4_deepmd-kit-2.0.1.json"), + (run_jdata, p_examples / "run" / "dprc" / "generator.json"), + # machines + #(run_mdata, p_examples / "machine" / "DeePMD-kit-2.x" / "lebesgue_v2_machine.json"), + #(run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-ali.json"), + (run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-local.json"), + (run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-lsf-slurm-cp2k.json"), + (run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-pbs-gaussian.json"), + (run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-slurm-qe.json"), + (run_mdata, p_examples / "machine" / "DeePMD-kit-1.0" / "machine-local-4GPU.json"), + #(run_mdata, p_examples / "machine" / "deprecated" / "machine-hnu.json"), + #(run_mdata, p_examples / "machine" / "deprecated" / "machine-tiger-pwscf-della.json"), + #(run_mdata, p_examples / "machine" / "deprecated" / "machine-tiger-vasp-della.json"), + #(run_mdata, p_examples / "machine" / "deprecated" / "machine-tiger.json"), + #(run_mdata, p_examples / "machine" / "deprecated" / "machine-ucloud.json"), + (run_mdata, p_examples / "CH4-refact-dpdispatcher" / "machine-ali-ehpc.json"), + (run_mdata, p_examples / "CH4-refact-dpdispatcher" / "machine-dpcloudserver.json"), + (run_mdata, p_examples / "run" / "dp2.x-lammps-ABACUS-lcao" / "fcc-al" / "machine.json"), + (run_mdata, p_examples / "run" / "dp2.x-lammps-ABACUS-pw" / "fcc-al" / "machine.json"), + (run_mdata, p_examples / "run" / "dp2.x-lammps-gaussian" / "machine.json"), + #(run_mdata, p_examples / "run" / "dp2.x-gromacs-gaussian" / "machine.json"), + (simplify_mdata, p_examples / "simplify-MAPbI3-scan-lebesgue" / "simplify_example" / "machine.json"), ) diff --git a/tests/test_cli.py b/tests/test_cli.py new file mode 100644 index 000000000..0174c838c --- /dev/null +++ b/tests/test_cli.py @@ -0,0 +1,10 @@ +import sys +import unittest +import subprocess as sp + + +class TestCLI(unittest.TestCase): + def test_cli(self): + sp.check_output(["dpgen", "-h"]) + for subcommand in ('run', 'simplify', 'init_surf', 'init_bulk', 'init_reaction', 'autotest'): + sp.check_output(["dpgen", subcommand, "-h"]) diff --git a/tests/tools/run_report_test_output/param.json b/tests/tools/run_report_test_output/param.json index 202232382..e8d11b9a8 100644 --- a/tests/tools/run_report_test_output/param.json +++ b/tests/tools/run_report_test_output/param.json @@ -70,8 +70,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 }