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Issue with maker Attribute Revision in atomate2 #895

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hongyi-zhao opened this issue Jun 23, 2024 · 8 comments
Open

Issue with maker Attribute Revision in atomate2 #895

hongyi-zhao opened this issue Jun 23, 2024 · 8 comments

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@hongyi-zhao
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hongyi-zhao commented Jun 23, 2024 •
edited
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Dear atomate2 Development Team,

I try to revise the maker attribute of a job after it has been created according to the documentation here as shown below:

Description of the Issue

According to the official documentation, it is possible to modify the input_set_generator attribute of a job's maker after the job has been created. However, in my experience, these modifications do not take effect, leading to failures during job execution.

Steps to Reproduce

Here is a minimal example to illustrate the issue:

from atomate2.vasp.sets.core import RelaxSetGenerator
from atomate2.vasp.jobs.core import RelaxMaker
from pymatgen.core import Structure
from jobflow import run_locally

# Define silicon structure
structure = Structure(
    lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
    species=["Si", "Si"],
    coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
)

# Define user custom INCAR settings
user_incar_settings = {
    'ALGO': 'N',
    'GGA': 'pe',
    "ISPIN": 1,
}

user_potcar_functional = "PBE_64"

# Create RelaxMaker object
custom_maker = RelaxMaker()

# Create job
custom_job = custom_maker.make(structure)

# Modify maker's input_set_generator attribute
custom_job.maker.input_set_generator.user_incar_settings = user_incar_settings
custom_job.maker.input_set_generator.user_potcar_functional = user_potcar_functional

# Run job
run_locally(custom_job, create_folders=True)

Error Message

The job fails with the following error:

In [11]: from atomate2.vasp.sets.core import RelaxSetGenerator
    ...: from atomate2.vasp.jobs.core import RelaxMaker
    ...: from pymatgen.core import Structure
    ...: from jobflow import run_locally
    ...: 
    ...: # Define silicon structure
    ...: structure = Structure(
    ...:     lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
    ...:     species=["Si", "Si"],
    ...:     coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
    ...: )
    ...: 
    ...: # Define user custom INCAR settings
    ...: user_incar_settings = {
    ...:     'ALGO': 'N',
    ...:     'GGA': 'pe',
    ...:     "ISPIN": 1,
    ...: }
    ...: 
    ...: user_potcar_functional = "PBE_64"
    ...: 
    ...: # Create RelaxMaker object
    ...: custom_maker = RelaxMaker()
    ...: 
    ...: # Create job
    ...: custom_job = custom_maker.make(structure)
    ...: 
    ...: # Modify maker's input_set_generator attribute
    ...: custom_job.maker.input_set_generator.user_incar_settings.update(user_incar_settings)
    ...: custom_job.maker.input_set_generator.user_potcar_functional = user_potcar_functional
    ...: 
    ...: # Run job
    ...: run_locally(custom_job, create_folders=True)
2024-06-23 11:51:23,698 INFO Started executing jobs locally
2024-06-23 11:51:23,700 INFO Starting job - relax (9e72e522-7ae2-4096-a83e-00587afc9b61)
2024-06-23 11:51:23,706 INFO relax failed with exception:
Traceback (most recent call last):
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/jobflow/managers/local.py", line 114, in _run_job
    response = job.run(store=store)
               ^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/jobflow/core/job.py", line 583, in run
    response = function(*self.function_args, **self.function_kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/jobs/base.py", line 217, in make
    write_vasp_input_set(
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/files.py", line 190, in write_vasp_input_set
    vis = input_set_generator.get_input_set(
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/sets/base.py", line 442, in get_input_set
    potcar=self._get_potcar(structure, potcar_spec=potcar_spec),
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/sets/base.py", line 601, in _get_potcar
    potcar = Potcar(potcar_symbols, functional=self.potcar_functional)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/pymatgen/io/vasp/inputs.py", line 2614, in __init__
    self.set_symbols(symbols, functional, sym_potcar_map)
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/pymatgen/io/vasp/inputs.py", line 2721, in set_symbols
    self.extend(PotcarSingle.from_symbol_and_functional(el, functional) for el in symbols)
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/pymatgen/io/vasp/inputs.py", line 2721, in <genexpr>
    self.extend(PotcarSingle.from_symbol_and_functional(el, functional) for el in symbols)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/pymatgen/io/vasp/inputs.py", line 2304, in from_symbol_and_functional
    raise FileNotFoundError(
FileNotFoundError: You do not have the right POTCAR with functional='PBE_54' and symbol='Si'
in your PMG_VASP_PSP_DIR='/home/werner/Public/hpc/vasp/pot/pmg_potcar'.
Paths tried:
- /home/werner/Public/hpc/vasp/pot/pmg_potcar/POT_GGA_PAW_PBE_54/POTCAR.Si
- /home/werner/Public/hpc/vasp/pot/pmg_potcar/POT_GGA_PAW_PBE_54/Si/POTCAR

2024-06-23 11:51:23,706 INFO Finished executing jobs locally
Out[11]: {}

This suggests that the modifications to input_set_generator are not being applied, as the job is still looking for the default PBE_54 POTCAR files.

Expected Behavior

The modifications to input_set_generator should be applied, and the job should use the specified PBE_64 functional and the updated INCAR settings.

Additional Information

  • atomate2 version:
$ pip list|grep atomate2
atomate2                      0.0.14.post82+g46798066 /home/werner/Public/repo/github.com/materialsproject/atomate2.git
  • pymatgen version:
$ pip list|grep pymatgen
pymatgen                      2024.6.10
  • Python version:
$ python --version
Python 3.11.1
  • Operating system:
$ lsb_release -a
No LSB modules are available.
Distributor ID:	Ubuntu
Description:	Ubuntu 22.04.4 LTS
Release:	22.04
Codename:	jammy

I would greatly appreciate any guidance or suggestions you might have to resolve this issue. If there are any additional details or logs required, please let me know.

Thank you for your time and assistance.

Best regards,
Zhao
@QuantumChemist
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I can't say why the setting is not updating (one of the atomate2 maintainers has to look into it), but in the meanwhile, you can achieve the same effect with:

from atomate2.vasp.sets.core import RelaxSetGenerator
from atomate2.vasp.jobs.core import RelaxMaker
from pymatgen.core import Structure
from jobflow import run_locally
 
# Define silicon structure
structure = Structure(
    lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
    species=["Si", "Si"],
    coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
)
 
# Define user custom INCAR settings
user_incar_settings = {
    'ALGO': 'N',
    'GGA': 'pe',
    "ISPIN": 1,
}
 
user_potcar_functional = "PBE_64"
 
input_set = RelaxSetGenerator(user_potcar_functional=user_potcar_functional, user_incar_settings=user_incar_settings)
 
# Create RelaxMaker object
custom_maker = RelaxMaker(input_set_generator=input_set)
 
# Create job
custom_job = custom_maker.make(structure)
 
# Run job
run_locally(custom_job, create_folders=False)

@hongyi-zhao
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hongyi-zhao commented Jun 24, 2024 •
edited
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@QuantumChemist In fact, before asking here, I've tried the method you posted above and it works. But the problematic one I mentioned in this issue is also one of the suggested methods in the official documentation. That's why I'm confused about this unexpected behavior.

BTW, the last line of your code above must be modified as follows:

# Run job
run_locally(custom_job, create_folders=False)
# Run job
run_locally(custom_job, create_folders=True)

More specifically, your above code will trigger the following error:

$ pyenv shell datasci
$ module load vasp
$ ipython
In [1]: from atomate2.vasp.sets.core import RelaxSetGenerator
   ...: from atomate2.vasp.jobs.core import RelaxMaker
   ...: from pymatgen.core import Structure
   ...: from jobflow import run_locally
   ...: 
   ...: # Define silicon structure
   ...: structure = Structure(
   ...:     lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
   ...:     species=["Si", "Si"],
   ...:     coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
   ...: )
   ...: 
   ...: # Define user custom INCAR settings
   ...: user_incar_settings = {
   ...:     'ALGO': 'N',
   ...:     'GGA': 'pe',
   ...:     "ISPIN": 1,
   ...: }
   ...: 
   ...: user_potcar_functional = "PBE_64"
   ...: 
   ...: input_set = RelaxSetGenerator(user_potcar_functional=user_potcar_functional, user_incar_settings=user_incar_settings)
   ...: 
   ...: # Create RelaxMaker object
   ...: custom_maker = RelaxMaker(input_set_generator=input_set)
   ...: 
   ...: # Create job
   ...: custom_job = custom_maker.make(structure)
   ...: 
   ...: # Run job
   ...: run_locally(custom_job, create_folders=False)
/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/sets/base.py:348: BadInputSetWarning: Overriding the POTCAR functional is generally not recommended as it can significantly affect the results of calculations and compatibility with other calculations done with the same input set. Note that some POTCAR symbols specified in the configuration file may not be available in the selected functional.
  warnings.warn(
2024-06-24 22:00:29,539 INFO Started executing jobs locally
2024-06-24 22:00:29,543 INFO Starting job - relax (8d53e574-bb46-4517-aa1c-8edf950a6c6b)
2024-06-24 22:00:30,741 INFO relax failed with exception:
Traceback (most recent call last):
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/jobflow/managers/local.py", line 114, in _run_job
    response = job.run(store=store)
               ^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/jobflow/core/job.py", line 583, in run
    response = function(*self.function_args, **self.function_kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/jobs/base.py", line 226, in make
    run_vasp(**self.run_vasp_kwargs)
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/run.py", line 167, in run_vasp
    custodian_manager.run()
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/custodian/custodian.py", line 385, in run
    self._run_job(job_n, job)
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/custodian/custodian.py", line 448, in _run_job
    job.setup(self.directory)
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/custodian/vasp/jobs.py", line 174, in setup
    decompress_dir(directory)
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/monty/shutil.py", line 176, in decompress_dir
    decompress_file(Path(parent, f))
  File "/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/monty/shutil.py", line 158, in decompress_file
    f_out.writelines(f_in)
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 399, in readline
    return self._buffer.readline(size)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/_compression.py", line 68, in readinto
    data = self.read(len(byte_view))
           ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 499, in read
    if not self._read_gzip_header():
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 468, in _read_gzip_header
    last_mtime = _read_gzip_header(self._fp)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 428, in _read_gzip_header
    raise BadGzipFile('Not a gzipped file (%r)' % magic)
gzip.BadGzipFile: Not a gzipped file (b'ZF')

2024-06-24 22:00:30,742 INFO Finished executing jobs locally
Out[1]: {}

With the modifications I mentioned above, the result would look like this:

$ pyenv shell datasci
$ module load vasp
$ ipython
In [2]: from atomate2.vasp.sets.core import RelaxSetGenerator
   ...: from atomate2.vasp.jobs.core import RelaxMaker
   ...: from pymatgen.core import Structure
   ...: from jobflow import run_locally
   ...: 
   ...: # Define silicon structure
   ...: structure = Structure(
   ...:     lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
   ...:     species=["Si", "Si"],
   ...:     coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
   ...: )
   ...: 
   ...: # Define user custom INCAR settings
   ...: user_incar_settings = {
   ...:     'ALGO': 'N',
   ...:     'GGA': 'pe',
   ...:     "ISPIN": 1,
   ...: }
   ...: 
   ...: user_potcar_functional = "PBE_64"
   ...: 
   ...: input_set = RelaxSetGenerator(user_potcar_functional=user_potcar_functional, user_incar_settings=user_incar_settings)
   ...: 
   ...: # Create RelaxMaker object
   ...: custom_maker = RelaxMaker(input_set_generator=input_set)
   ...: 
   ...: # Create job
   ...: custom_job = custom_maker.make(structure)
   ...: 
   ...: # Run job
   ...: run_locally(custom_job, create_folders=True)
/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/sets/base.py:348: BadInputSetWarning: Overriding the POTCAR functional is generally not recommended as it can significantly affect the results of calculations and compatibility with other calculations done with the same input set. Note that some POTCAR symbols specified in the configuration file may not be available in the selected functional.
  warnings.warn(
2024-06-24 22:04:46,670 INFO Started executing jobs locally
2024-06-24 22:04:46,672 INFO Starting job - relax (b5a0dcec-de68-4a14-86fc-720de606bd01)
2024-06-24 22:04:57,377 INFO Finished job - relax (b5a0dcec-de68-4a14-86fc-720de606bd01)
2024-06-24 22:04:57,378 WARNING Response.stored_data is not supported with local manager.
2024-06-24 22:04:57,378 INFO Finished executing jobs locally
Out[2]: 
{'b5a0dcec-de68-4a14-86fc-720de606bd01': {1: Response(output=TaskDoc(builder_meta=EmmetMeta(emmet_version='0.82.2', pymatgen_version='2024.6.10', pull_request=None, database_version=None, build_date=datetime.datetime(2024, 6, 24, 14, 4, 57, 297164), license=None), nsites=2, elements=[Element Si], nelements=1, composition=Composition('Si2'), composition_reduced=Composition('Si1'), formula_pretty='Si', formula_anonymous='A', chemsys='Si', volume=40.900152505237735, density=2.2805328145914316, density_atomic=20.450076252618867, symmetry=SymmetryData(crystal_system=<CrystalSystem.cubic: 'Cubic'>, symbol='Fd-3m', number=227, point_group='m-3m', symprec=0.1, version='2.4.0'), tags=None, dir_name='x13dai-t:/home/werner/job_2024-06-24-14-04-46-671942-67944', state=<TaskState.SUCCESS: 'successful'>, calcs_reversed=[Calculation(dir_name='/home/werner/job_2024-06-24-14-04-46-671942-67944', vasp_version='6.4.3', has_vasp_completed=<TaskState.SUCCESS: 'successful'>, input=CalculationInput(incar={'PREC': 'Accurate', 'ALGO': 'N', 'ISPIN': 1, 'NELM': 200, 'IBRION': 2, 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'NSW': 99, 'ISIF': 3, 'ENCUT': 680.0, 'ENAUG': 1360.0, 'LREAL': False, 'ISMEAR': 0, 'SIGMA': 0.2, 'LWAVE': False, 'LCHARG': False, 'LVTOT': True, 'LORBIT': 11, 'LELF': False, 'LASPH': True, 'LAECHG': True, 'GGA': 'Pe', 'LMIXTAU': True}, kpoints=Kpoints from vasprun.xml
  0
  Gamma
  7 7 7
  , nkpoints=20, potcar=['PAW_PBE'], potcar_spec=[PotcarSpec(titel='PAW_PBE Si 05Jan2001', hash='c27340a9c98542122fbad458bbb5d441', summary_stats={'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}})], potcar_type=['PAW_PBE'], parameters={'SYSTEM': 'unknown system', 'LCOMPAT': False, 'PREC': 'accura', 'ENMAX': 680.0, 'ENAUG': 1360.0, 'EDIFF': 1e-05, 'IALGO': 38, 'IWAVPR': 11, 'NBANDS': 16, 'NBANDSLOW': -1, 'NBANDSHIGH': -1, 'NELECT': 8.0, 'TURBO': 0, 'IRESTART': 0, 'NREBOOT': 0, 'NMIN': 0, 'EREF': 0.0, 'ISMEAR': 0, 'SIGMA': 0.2, 'KSPACING': 0.5, 'KGAMMA': True, 'KBLOWUP': True, 'LREAL': False, 'ROPT': [0.0], 'LMAXPAW': -100, 'LMAXMIX': 2, 'NLSPLINE': False, 'ISTART': 0, 'ICHARG': 2, 'INIWAV': 1, 'ISPIN': 1, 'LNONCOLLINEAR': False, 'MAGMOM': [1.0, 1.0], 'NUPDOWN': -1.0, 'LSORBIT': False, 'SAXIS': [0.0, 0.0, 1.0], 'LSPIRAL': False, 'QSPIRAL': [0.0, 0.0, 0.0], 'LZEROZ': False, 'LASPH': True, 'NELM': 200, 'NELMDL': -5, 'NELMIN': 2, 'ENINI': 680.0, 'LDIAG': True, 'LSUBROT': False, 'WEIMIN': 0.001, 'EBREAK': 1.6e-07, 'DEPER': 0.3, 'NRMM': 4, 'TIME': 0.4, 'AMIX': 0.4, 'BMIX': 1.0, 'AMIN': 0.1, 'AMIX_MAG': 1.6, 'BMIX_MAG': 1.0, 'IMIX': 4, 'MIXFIRST': False, 'MAXMIX': -45, 'WC': 100.0, 'INIMIX': 1, 'MIXPRE': 1, 'MREMOVE': 5, 'LDIPOL': False, 'LMONO': False, 'IDIPOL': 0, 'EPSILON': 1.0, 'DIPOL': [-100.0, -100.0, -100.0], 'EFIELD': 0.0, 'LVACPOTAV': False, 'NGX': 36, 'NGY': 36, 'NGZ': 36, 'NGXF': 72, 'NGYF': 72, 'NGZF': 72, 'ADDGRID': False, 'NSW': 99, 'IBRION': 2, 'MDALGO': 0, 'ISIF': 3, 'PSTRESS': 0.0, 'EDIFFG': -0.02, 'NFREE': 1, 'POTIM': 0.5, 'SMASS': -3.0, 'SCALEE': 1.0, 'TEBEG': 0.0001, 'TEEND': 0.0001, 'NBLOCK': 1, 'KBLOCK': 99, 'NPACO': 256, 'APACO': 10.0, 'ISYM': 2, 'SYMPREC': 1e-05, 'LORBIT': 11, 'RWIGS': [-1.0], 'NEDOS': 301, 'EMIN': 10.0, 'EMAX': -10.0, 'EFERMI': 0.0, 'NWRITE': 2, 'LWAVE': False, 'LDOWNSAMPLE': False, 'LCHARG': False, 'LPARD': False, 'LVTOT': True, 'LVHAR': False, 'LELF': False, 'LOPTICS': False, 'STM': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NPAR': 16, 'NSIM': 4, 'NBLK': -1, 'LPLANE': True, 'LSCALAPACK': True, 'LSCAAWARE': False, 'LSCALU': False, 'LASYNC': False, 'LORBITALREAL': False, 'IDIOT': 3, 'PHON_NSTRUCT': -1, 'LMUSIC': False, 'POMASS': [28.085], 'DARWINR': [0.0], 'DARWINV': [1.0], 'LCORR': True, 'GGA_COMPAT': True, 'LBERRY': False, 'ICORELEVEL': 0, 'LDAU': False, 'I_CONSTRAINED_M': 0, 'GGA': 'PE', 'XC_C': '1', 'VOSKOWN': 0, 'LHFCALC': False, 'PRECFOCK': '', 'LSYMGRAD': False, 'LHFONE': False, 'LRHFCALC': False, 'LTHOMAS': False, 'LMODELHF': False, 'LFOCKACE': False, 'ENCUT4O': -1.0, 'EXXOEP': 0, 'FOURORBIT': 0, 'AEXX': 0.0, 'HFALPHA': 0.0, 'MCALPHA': 0.0, 'ALDAX': 1.0, 'AGGAX': 1.0, 'AMGGAX': 1.0, 'ALDAC': 1.0, 'AGGAC': 1.0, 'AMGGAC': 1.0, 'NKREDX': 1, 'NKREDY': 1, 'NKREDZ': 1, 'SHIFTRED': False, 'ODDONLY': False, 'EVENONLY': False, 'LMAXFOCK': 0, 'NMAXFOCKAE': 0, 'LFOCKAEDFT': False, 'HFSCREEN': 0.0, 'HFSCREENC': 0.0, 'NBANDSGWLOW': 0, 'LUSE_VDW': False, 'IVDW_NL': -1, 'LSPIN_VDW': False, 'ZAB_VDW': -0.8491, 'GAMMA_VDW': 1.3962634, 'ALPHA_VDW': 0.0, 'PARAM1': 0.1234, 'PARAM2': 1.0, 'BPARAM': 6.3, 'CPARAM': 0.0093, 'MODEL_GW': 0, 'MODEL_EPS0': 12.2078502, 'MODEL_ALPHA': 1.0, 'LEPSILON': False, 'LRPA': False, 'LNABLA': False, 'LVEL': False, 'CSHIFT': 0.1, 'OMEGAMAX': -1.0, 'DEG_THRESHOLD': 0.002, 'RTIME': -0.1, 'WPLASMAI': 0.0, 'DFIELD': [0.0, 0.0, 0.0], 'WPLASMA': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NUCIND': False, 'MAGPOS': [0.0, 0.0, 0.0], 'LNICSALL': True, 'ORBITALMAG': False, 'LMAGBLOCH': False, 'LCHIMAG': False, 'LGAUGE': True, 'MAGATOM': 0, 'MAGDIPOL': [0.0, 0.0, 0.0], 'AVECCONST': [0.0, 0.0, 0.0], 'LALL_IN_ONE': False, 'IALL_IN_ONE': -1, 'NBANDS_WAVE': -1, 'LFINITE_TEMPERATURE': False, 'LADDER': False, 'LRPAFORCE': False, 'LFXC': False, 'LHARTREE': True, 'IBSE': 0, 'KPOINT': [-1, 0, 0, 0], 'LTCTC': False, 'LTCTE': False, 'LTETE': False, 'LTRIPLET': False, 'LFXCEPS': False, 'LFXHEG': False, 'NATURALO': 2, 'LHOLEGF': False, 'L2ORDER': False, 'LDMP1': False, 'LMP2LT': False, 'LSMP2LT': False, 'LGWLF': False, 'ENCUTGW': -1.60000002, 'ENCUTGWSOFT': -1.60000002, 'ENCUTLF': -1.0, 'ESF_SPLINES': False, 'ESF_CONV': 0.01, 'ESF_NINTER': 15, 'LMAXMP2': -1, 'SCISSOR': 0.0, 'NOMEGA': 0, 'NOMEGAR': 0, 'NBANDSGW': -1, 'NBANDSO': -1, 'NBANDSV': -1, 'NELMGW': 1, 'NELMHF': 1, 'DIM': 3, 'IESPILON': 4, 'ANTIRES': 0, 'OMEGAMIN': -30.0, 'OMEGATL': -200.0, 'OMEGAGRID': 0, 'LSELFENERGY': False, 'LSPECTRAL': False, 'LSPECTRALGW': False, 'LSINGLES': False, 'LFERMIGW': False, 'ODDONLYGW': False, 'EVENONLYGW': False, 'NKREDLFX': 1, 'NKREDLFY': 1, 'NKREDLFZ': 1, 'MAXMEM': 2800, 'TELESCOPE': 0, 'NTAUPAR': -1, 'NOMEGAPAR': -1, 'DAMP_NEWTON': 0.80000001, 'LAMBDA': 1.0, 'OFIELD_KAPPA': 0.0, 'OFIELD_K': [0.0, 0.0, 0.0], 'OFIELD_Q6_NEAR': 0.0, 'OFIELD_Q6_FAR': 0.0, 'OFIELD_A': 0.0, 'KPOINTS_OPT_MODE': 1, 'LKPOINTS_OPT': False}, lattice_rec=Lattice
      abc : 1.9931861145430965 1.9931861145430965 1.9931861145430965
   angles : 109.47122063449069 109.47122063449069 109.47122063449069
   volume : 6.095673096702936
        A : -1.150766539776481 1.150766539776481 1.150766539776481
        B : 1.150766539776481 -1.150766539776481 1.150766539776481
        C : 1.150766539776481 1.150766539776481 -1.1507665397764812
      pbc : True True True, structure=Structure Summary
  Lattice
      abc : 3.8608030252785492 3.8608030252785492 3.8608030252785492
   angles : 59.99999999999999 59.99999999999999 59.99999999999999
   volume : 40.692834
        A : 0.0 2.73 2.73
        B : 2.73 0.0 2.73
        C : 2.73 2.73 0.0
      pbc : True True True
  PeriodicSite: Si (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
  PeriodicSite: Si (1.365, 1.365, 1.365) [0.25, 0.25, 0.25], is_hubbard=False, hubbards={}), output=CalculationOutput(energy=-10.84071618, energy_per_atom=-5.42035809, structure=Structure Summary
  Lattice
      abc : 3.8673484893507184 3.8673484893507184 3.8673484893507184
   angles : 60.00000000000001 60.00000000000001 60.00000000000001
   volume : 40.900152505237735
        A : -0.0 2.7346283420314434 2.7346283420314434
        B : 2.7346283420314434 -0.0 2.7346283420314434
        C : 2.7346283420314434 2.7346283420314434 0.0
      pbc : True True True
  PeriodicSite: Si (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
  PeriodicSite: Si (1.367, 1.367, 1.367) [0.25, 0.25, 0.25], efermi=5.90254552, is_metal=False, bandgap=0.6113, cbm=6.2277, vbm=5.6164, is_gap_direct=False, direct_gap=2.5553999999999997, transition='(0.000,0.000,0.000)-(0.429,0.429,0.000)', mag_density=None, epsilon_static=None, epsilon_static_wolfe=None, epsilon_ionic=None, frequency_dependent_dielectric=FrequencyDependentDielectric(real=None, imaginary=None, energy=None), ionic_steps=[IonicStep(e_fr_energy=-10.84056788, e_wo_entrp=-10.84027985, e_0_energy=-10.84042386, forces=[(-0.0, -0.0, -0.0), (0.0, 0.0, 0.0)], stress=((4.57773411, -0.0, -0.0), (-0.0, 4.57773411, 0.0), (-0.0, 0.0, 4.57773411)), electronic_steps=[ElectronicStep(alphaZ=3.30899841, ewald=-227.30768138, hartreedc=-11.25054504, XCdc=-18.66655115, pawpsdc=176.24759923, pawaedc=-141.06103558, eentropy=-0.0141608, bandstr=13.2517095, atom=206.13322186, e_fr_energy=0.64155505, e_wo_entrp=0.65571585, e_0_energy=0.64863545), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.91807532, e_wo_entrp=-10.91805437, e_0_energy=-10.91806485), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-11.01282972, e_wo_entrp=-11.01281267, e_0_energy=-11.0128212), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-11.01306541, e_wo_entrp=-11.01304837, e_0_energy=-11.01305689), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-11.01306544, e_wo_entrp=-11.0130484, e_0_energy=-11.01305692), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.89406615, e_wo_entrp=-10.89399119, e_0_energy=-10.89402867), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.83924735, e_wo_entrp=-10.83889446, e_0_energy=-10.8390709), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.84034312, e_wo_entrp=-10.84004376, e_0_energy=-10.84019344), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.84055253, e_wo_entrp=-10.84026219, e_0_energy=-10.84040736), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.8405659, e_wo_entrp=-10.8402763, e_0_energy=-10.8404211), ElectronicStep(alphaZ=3.30899841, ewald=-227.30768138, hartreedc=-15.13859483, XCdc=-18.03649027, pawpsdc=838.42650521, pawaedc=-803.44980407, eentropy=-0.00028803, bandstr=5.22356523, atom=206.13322186, e_fr_energy=-10.84056788, e_wo_entrp=-10.84027985, e_0_energy=-10.84042386)], structure=Structure Summary
  Lattice
      abc : 3.8608030252785492 3.8608030252785492 3.8608030252785492
   angles : 59.99999999999999 59.99999999999999 59.99999999999999
   volume : 40.692834
        A : 0.0 2.73 2.73
        B : 2.73 0.0 2.73
        C : 2.73 2.73 0.0
      pbc : True True True
  PeriodicSite: Si (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
  PeriodicSite: Si (1.365, 1.365, 1.365) [0.25, 0.25, 0.25]), IonicStep(e_fr_energy=-10.84072058, e_wo_entrp=-10.8404629, e_0_energy=-10.84059174, forces=[(-0.0, -0.0, -0.0), (0.0, 0.0, 0.0)], stress=((-2.96984127, 0.0, 0.0), (0.0, -2.96984127, -0.0), (-0.0, 0.0, -2.96984127)), electronic_steps=[ElectronicStep(alphaZ=3.28131335, ewald=-226.67197446, hartreedc=-15.09751423, XCdc=-18.0775477, pawpsdc=838.05075419, pawaedc=-803.07413203, eentropy=-0.00023175, bandstr=4.61498801, atom=206.13322186, e_fr_energy=-10.84112275, e_wo_entrp=-10.840891, e_0_energy=-10.84100688), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.84085978, e_wo_entrp=-10.84061672, e_0_energy=-10.84073825), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.84072081, e_wo_entrp=-10.8404628, e_0_energy=-10.8405918), ElectronicStep(alphaZ=3.28131335, ewald=-226.67197446, hartreedc=-15.24033653, XCdc=-18.07407001, pawpsdc=818.44750012, pawaedc=-783.4652401, eentropy=-0.00025767, bandstr=4.74912286, atom=206.13322186, e_fr_energy=-10.84072058, e_wo_entrp=-10.8404629, e_0_energy=-10.84059174)], structure=Structure Summary
  Lattice
      abc : 3.8716307392868248 3.8716307392868248 3.8716307392868248
   angles : 59.99999999999999 59.99999999999999 59.99999999999999
   volume : 41.03616715372519
        A : -0.0 2.73765635 2.73765635
        B : 2.73765635 -0.0 2.73765635
        C : 2.73765635 2.73765635 0.0
      pbc : True True True
  PeriodicSite: Si (5.475, 5.475, 5.475) [1.0, 1.0, 1.0]
  PeriodicSite: Si (1.369, 1.369, 1.369) [0.25, 0.25, 0.25]), IonicStep(e_fr_energy=-10.84085039, e_wo_entrp=-10.84058197, e_0_energy=-10.84071618, forces=[(-0.0, -0.0, -0.0), (0.0, 0.0, 0.0)], stress=((-0.05027011, -0.0, 0.0), (0.0, -0.05027011, 0.0), (0.0, -0.0, -0.05027011)), electronic_steps=[ElectronicStep(alphaZ=3.29222546, ewald=-226.9229645, hartreedc=-15.25731336, XCdc=-18.05846344, pawpsdc=822.4150455, pawaedc=-787.4314293, eentropy=-0.00027985, bandstr=4.98904944, atom=206.13322186, e_fr_energy=-10.84090817, e_wo_entrp=-10.84062832, e_0_energy=-10.84076825), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.8408688, e_wo_entrp=-10.84059409, e_0_energy=-10.84073145), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-10.84085026, e_wo_entrp=-10.84058199, e_0_energy=-10.84071612), ElectronicStep(alphaZ=3.29222546, ewald=-226.9229645, hartreedc=-15.20077393, XCdc=-18.05996481, pawpsdc=830.256217, pawaedc=-795.2746001, eentropy=-0.00026842, bandstr=4.93605705, atom=206.13322186, e_fr_energy=-10.84085039, e_wo_entrp=-10.84058197, e_0_energy=-10.84071618)], structure=Structure Summary
  Lattice
      abc : 3.867348486477823 3.867348486477823 3.867348486477823
   angles : 59.99999999999999 59.99999999999999 59.99999999999999
   volume : 40.90015241408859
        A : -0.0 2.73462834 2.73462834
        B : 2.73462834 -0.0 2.73462834
        C : 2.73462834 2.73462834 0.0
      pbc : True True True
  PeriodicSite: Si (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
  PeriodicSite: Si (1.367, 1.367, 1.367) [0.25, 0.25, 0.25])], locpot={0: [-16.740135581821978, -17.172018222827507, -17.55639065610076, -17.896892783485832, -18.19408191669734, -18.444673695477434, -18.645923281317813, -18.793201779457792, -18.88356193793039, -18.913761714343323, -18.88356193793048, -18.79320177945789, -18.64592328131771, -18.444673695477316, -18.194081916697268, -17.896892783486056, -17.556390656100675, -17.172018222827393, -16.740135581822045, -16.251159969400366, -15.696457399393857, -15.063797843941252, -14.342949386274427, -13.520313523402194, -12.60678392292168, -11.632522527959566, -10.612159681607276, -9.563018333309081, -8.50308737401465, -7.451812953104071, -6.428466569808023, -5.4516942824678445, -4.53811230543036, -3.7000503421404756, -2.9445148271824335, -2.275078139343945, -1.697401684569608, -1.2140925041362565, -0.818783991561419, -0.49666580792062553, -0.23129478139039905, -0.0011021081964845982, 0.19254078324976603, 0.33088175309348705, 0.41449120425017827, 0.44201427286506706, 0.414491204250002, 0.33088175309343026, 0.19254078324982685, -0.0011021081964808872, -0.2312947813903557, -0.4966658079203586, -0.8187839915611447, -1.2140925041364645, -1.6974016845695141, -2.2750781393440684, -2.944514827182405, -3.700050342140391, -4.538112305430494, -5.451694282467976, -6.428466569807693, -7.45181295310412, -8.503087374014477, -9.56301833330931, -10.612159681607444, -11.632522527959534, -12.606783922921974, -13.52031352340232, -14.3429493862743, -15.063797843941437, -15.696457399393946, -16.25115996940025], 1: [-16.740135581821892, -17.172018222827187, -17.55639065610069, -17.896892783486066, -18.194081916697286, -18.444673695477363, -18.64592328131782, -18.793201779457895, -18.883561937930363, -18.913761714343245, -18.883561937930427, -18.79320177945788, -18.645923281317828, -18.444673695477285, -18.19408191669725, -17.89689278348597, -17.55639065610069, -17.1720182228275, -16.74013558182186, -16.251159969400288, -15.696457399393832, -15.06379784394139, -14.342949386274528, -13.52031352340226, -12.606783922921718, -11.632522527959418, -10.612159681607352, -9.563018333309238, -8.503087374014557, -7.451812953103994, -6.4284665698079415, -5.451694282467908, -4.5381123054305155, -3.700050342140438, -2.9445148271822226, -2.2750781393441466, -1.6974016845693265, -1.2140925041363417, -0.8187839915613586, -0.4966658079207483, -0.23129478139027823, -0.0011021081967013578, 0.19254078324996646, 0.33088175309349965, 0.41449120425010644, 0.44201427286510075, 0.41449120425011965, 0.33088175309348195, 0.1925407832497683, -0.0011021081965518285, -0.231294781390355, -0.4966658079206164, -0.8187839915611855, -1.2140925041363582, -1.69740168456947, -2.2750781393441337, -2.944514827182292, -3.700050342140294, -4.538112305430823, -5.451694282467923, -6.428466569807973, -7.451812953103957, -8.503087374014733, -9.563018333309069, -10.612159681607487, -11.63252252795946, -12.606783922921794, -13.520313523402372, -14.342949386274679, -15.063797843941094, -15.696457399394026, -16.25115996940039], 2: [-16.74013558182194, -17.17201822282761, -17.556390656100714, -17.89689278348612, -18.194081916697314, -18.44467369547733, -18.64592328131799, -18.793201779457895, -18.883561937930466, -18.913761714343284, -18.88356193793047, -18.793201779457913, -18.645923281317703, -18.444673695477107, -18.194081916697275, -17.896892783486024, -17.556390656100696, -17.172018222827454, -16.740135581821807, -16.25115996940032, -15.696457399393896, -15.063797843941236, -14.342949386274334, -13.520313523402317, -12.606783922921752, -11.632522527959477, -10.612159681607343, -9.563018333309154, -8.503087374014607, -7.451812953103893, -6.428466569807931, -5.4516942824679155, -4.5381123054304195, -3.7000503421404463, -2.944514827182293, -2.275078139344102, -1.697401684569454, -1.2140925041362522, -0.8187839915611386, -0.496665807920605, -0.2312947813904158, -0.0011021081965744948, 0.19254078324984172, 0.3308817530933633, 0.41449120425034164, 0.44201427286511136, 0.41449120425003316, 0.33088175309349604, 0.1925407832496467, -0.00110210819660983, -0.23129478139041262, -0.49666580792068366, -0.8187839915611952, -1.2140925041362503, -1.6974016845695277, -2.275078139344213, -2.944514827182346, -3.70005034214044, -4.538112305430424, -5.451694282467936, -6.42846656980802, -7.451812953103848, -8.50308737401468, -9.563018333309175, -10.612159681607393, -11.632522527959427, -12.606783922921888, -13.520313523402343, -14.342949386274414, -15.063797843941323, -15.696457399393934, -16.25115996940034]}, outcar={'@module': 'pymatgen.io.vasp.outputs', '@class': 'Outcar', 'efermi': 5.948, 'magnetization': (), 'charge': ({'s': 0.75, 'p': 0.929, 'd': 0.0, 'tot': 1.679}, {'s': 0.75, 'p': 0.929, 'd': 0.0, 'tot': 1.679}), 'total_magnetization': None, 'nelect': 8.0, 'is_stopped': False, 'drift': [[0.0, 0.0, -0.0], [0.0, 0.0, -0.0], [0.0, 0.0, -0.0]], 'ngf': [72, 72, 72], 'sampling_radii': [0.9892], 'electrostatic_potential': [-83.4818, -83.4818]}, force_constants=None, normalmode_frequencies=None, normalmode_eigenvals=None, normalmode_eigenvecs=None, elph_displaced_structures=ElectronPhononDisplacedStructures(temperatures=None, structures=None), dos_properties={'Si': {'s': {'filling': 0.5762234382419053, 'center': -1.374558366080687, 'bandwidth': 8.598671705414151, 'skewness': 0.6387706050145633, 'kurtosis': 2.114793683965471, 'upper_edge': -6.4954455200000005}, 'p': {'filling': 0.3216098055912379, 'center': 5.337356658693321, 'bandwidth': 7.300380151186333, 'skewness': 0.014853217415449848, 'kurtosis': 1.8638754800560613, 'upper_edge': 6.521354479999999}}}, run_stats=RunStatistics(average_memory=0.0, max_memory=164132.0, elapsed_time=4.275, system_time=0.613, user_time=3.407, total_time=4.02, cores=16)), completed_at='2024-06-24 22:04:51.339811', task_name='standard', output_file_paths={'chgcar': 'CHGCAR', 'aeccar0': 'AECCAR0', 'aeccar1': 'AECCAR1', 'aeccar2': 'AECCAR2', 'locpot': 'LOCPOT'}, bader=None, ddec6=None, run_type=<RunType.PBE: 'PBE'>, task_type=<TaskType.Structure_Optimization: 'Structure Optimization'>, calc_type=<CalcType.PBE_Structure_Optimization: 'PBE Structure Optimization'>)], structure=Structure Summary
  Lattice
      abc : 3.8673484893507184 3.8673484893507184 3.8673484893507184
   angles : 60.00000000000001 60.00000000000001 60.00000000000001
   volume : 40.900152505237735
        A : -0.0 2.7346283420314434 2.7346283420314434
        B : 2.7346283420314434 -0.0 2.7346283420314434
        C : 2.7346283420314434 2.7346283420314434 0.0
      pbc : True True True
  PeriodicSite: Si (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
  PeriodicSite: Si (1.367, 1.367, 1.367) [0.25, 0.25, 0.25], task_type=<TaskType.Structure_Optimization: 'Structure Optimization'>, task_id=None, orig_inputs=OrigInputs(incar={'ALGO': 'N', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'GGA': 'Pe', 'IBRION': 2, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 1, 'LAECHG': True, 'LASPH': True, 'LCHARG': False, 'LELF': False, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': False, 'LVTOT': True, 'LWAVE': False, 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.2}, poscar=Si2
  1.0
     0.0000000000000000    2.7300000000000000    2.7300000000000000
     2.7300000000000000    0.0000000000000000    2.7300000000000000
     2.7300000000000000    2.7300000000000000    0.0000000000000000
  Si
  2
  direct
     0.0000000000000000    0.0000000000000000    0.0000000000000000 Si
     0.2500000000000000    0.2500000000000000    0.2500000000000000 Si
  , kpoints=Automatic kpoint scheme
  0
  Gamma
  7.0 7.0 7.0
  , potcar=[PotcarSpec(titel='Si', hash='c27340a9c98542122fbad458bbb5d441', summary_stats={'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}})]), input=InputDoc(structure=Structure Summary
  Lattice
      abc : 3.8608030252785492 3.8608030252785492 3.8608030252785492
   angles : 59.99999999999999 59.99999999999999 59.99999999999999
   volume : 40.692834
        A : 0.0 2.73 2.73
        B : 2.73 0.0 2.73
        C : 2.73 2.73 0.0
      pbc : True True True
  PeriodicSite: Si (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
  PeriodicSite: Si (1.365, 1.365, 1.365) [0.25, 0.25, 0.25], parameters={'SYSTEM': 'unknown system', 'LCOMPAT': False, 'PREC': 'accura', 'ENMAX': 680.0, 'ENAUG': 1360.0, 'EDIFF': 1e-05, 'IALGO': 38, 'IWAVPR': 11, 'NBANDS': 16, 'NBANDSLOW': -1, 'NBANDSHIGH': -1, 'NELECT': 8.0, 'TURBO': 0, 'IRESTART': 0, 'NREBOOT': 0, 'NMIN': 0, 'EREF': 0.0, 'ISMEAR': 0, 'SIGMA': 0.2, 'KSPACING': 0.5, 'KGAMMA': True, 'KBLOWUP': True, 'LREAL': False, 'ROPT': [0.0], 'LMAXPAW': -100, 'LMAXMIX': 2, 'NLSPLINE': False, 'ISTART': 0, 'ICHARG': 2, 'INIWAV': 1, 'ISPIN': 1, 'LNONCOLLINEAR': False, 'MAGMOM': [1.0, 1.0], 'NUPDOWN': -1.0, 'LSORBIT': False, 'SAXIS': [0.0, 0.0, 1.0], 'LSPIRAL': False, 'QSPIRAL': [0.0, 0.0, 0.0], 'LZEROZ': False, 'LASPH': True, 'NELM': 200, 'NELMDL': -5, 'NELMIN': 2, 'ENINI': 680.0, 'LDIAG': True, 'LSUBROT': False, 'WEIMIN': 0.001, 'EBREAK': 1.6e-07, 'DEPER': 0.3, 'NRMM': 4, 'TIME': 0.4, 'AMIX': 0.4, 'BMIX': 1.0, 'AMIN': 0.1, 'AMIX_MAG': 1.6, 'BMIX_MAG': 1.0, 'IMIX': 4, 'MIXFIRST': False, 'MAXMIX': -45, 'WC': 100.0, 'INIMIX': 1, 'MIXPRE': 1, 'MREMOVE': 5, 'LDIPOL': False, 'LMONO': False, 'IDIPOL': 0, 'EPSILON': 1.0, 'DIPOL': [-100.0, -100.0, -100.0], 'EFIELD': 0.0, 'LVACPOTAV': False, 'NGX': 36, 'NGY': 36, 'NGZ': 36, 'NGXF': 72, 'NGYF': 72, 'NGZF': 72, 'ADDGRID': False, 'NSW': 99, 'IBRION': 2, 'MDALGO': 0, 'ISIF': 3, 'PSTRESS': 0.0, 'EDIFFG': -0.02, 'NFREE': 1, 'POTIM': 0.5, 'SMASS': -3.0, 'SCALEE': 1.0, 'TEBEG': 0.0001, 'TEEND': 0.0001, 'NBLOCK': 1, 'KBLOCK': 99, 'NPACO': 256, 'APACO': 10.0, 'ISYM': 2, 'SYMPREC': 1e-05, 'LORBIT': 11, 'RWIGS': [-1.0], 'NEDOS': 301, 'EMIN': 10.0, 'EMAX': -10.0, 'EFERMI': 0.0, 'NWRITE': 2, 'LWAVE': False, 'LDOWNSAMPLE': False, 'LCHARG': False, 'LPARD': False, 'LVTOT': True, 'LVHAR': False, 'LELF': False, 'LOPTICS': False, 'STM': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NPAR': 16, 'NSIM': 4, 'NBLK': -1, 'LPLANE': True, 'LSCALAPACK': True, 'LSCAAWARE': False, 'LSCALU': False, 'LASYNC': False, 'LORBITALREAL': False, 'IDIOT': 3, 'PHON_NSTRUCT': -1, 'LMUSIC': False, 'POMASS': [28.085], 'DARWINR': [0.0], 'DARWINV': [1.0], 'LCORR': True, 'GGA_COMPAT': True, 'LBERRY': False, 'ICORELEVEL': 0, 'LDAU': False, 'I_CONSTRAINED_M': 0, 'GGA': 'PE', 'XC_C': '1', 'VOSKOWN': 0, 'LHFCALC': False, 'PRECFOCK': '', 'LSYMGRAD': False, 'LHFONE': False, 'LRHFCALC': False, 'LTHOMAS': False, 'LMODELHF': False, 'LFOCKACE': False, 'ENCUT4O': -1.0, 'EXXOEP': 0, 'FOURORBIT': 0, 'AEXX': 0.0, 'HFALPHA': 0.0, 'MCALPHA': 0.0, 'ALDAX': 1.0, 'AGGAX': 1.0, 'AMGGAX': 1.0, 'ALDAC': 1.0, 'AGGAC': 1.0, 'AMGGAC': 1.0, 'NKREDX': 1, 'NKREDY': 1, 'NKREDZ': 1, 'SHIFTRED': False, 'ODDONLY': False, 'EVENONLY': False, 'LMAXFOCK': 0, 'NMAXFOCKAE': 0, 'LFOCKAEDFT': False, 'HFSCREEN': 0.0, 'HFSCREENC': 0.0, 'NBANDSGWLOW': 0, 'LUSE_VDW': False, 'IVDW_NL': -1, 'LSPIN_VDW': False, 'ZAB_VDW': -0.8491, 'GAMMA_VDW': 1.3962634, 'ALPHA_VDW': 0.0, 'PARAM1': 0.1234, 'PARAM2': 1.0, 'BPARAM': 6.3, 'CPARAM': 0.0093, 'MODEL_GW': 0, 'MODEL_EPS0': 12.2078502, 'MODEL_ALPHA': 1.0, 'LEPSILON': False, 'LRPA': False, 'LNABLA': False, 'LVEL': False, 'CSHIFT': 0.1, 'OMEGAMAX': -1.0, 'DEG_THRESHOLD': 0.002, 'RTIME': -0.1, 'WPLASMAI': 0.0, 'DFIELD': [0.0, 0.0, 0.0], 'WPLASMA': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NUCIND': False, 'MAGPOS': [0.0, 0.0, 0.0], 'LNICSALL': True, 'ORBITALMAG': False, 'LMAGBLOCH': False, 'LCHIMAG': False, 'LGAUGE': True, 'MAGATOM': 0, 'MAGDIPOL': [0.0, 0.0, 0.0], 'AVECCONST': [0.0, 0.0, 0.0], 'LALL_IN_ONE': False, 'IALL_IN_ONE': -1, 'NBANDS_WAVE': -1, 'LFINITE_TEMPERATURE': False, 'LADDER': False, 'LRPAFORCE': False, 'LFXC': False, 'LHARTREE': True, 'IBSE': 0, 'KPOINT': [-1, 0, 0, 0], 'LTCTC': False, 'LTCTE': False, 'LTETE': False, 'LTRIPLET': False, 'LFXCEPS': False, 'LFXHEG': False, 'NATURALO': 2, 'LHOLEGF': False, 'L2ORDER': False, 'LDMP1': False, 'LMP2LT': False, 'LSMP2LT': False, 'LGWLF': False, 'ENCUTGW': -1.60000002, 'ENCUTGWSOFT': -1.60000002, 'ENCUTLF': -1.0, 'ESF_SPLINES': False, 'ESF_CONV': 0.01, 'ESF_NINTER': 15, 'LMAXMP2': -1, 'SCISSOR': 0.0, 'NOMEGA': 0, 'NOMEGAR': 0, 'NBANDSGW': -1, 'NBANDSO': -1, 'NBANDSV': -1, 'NELMGW': 1, 'NELMHF': 1, 'DIM': 3, 'IESPILON': 4, 'ANTIRES': 0, 'OMEGAMIN': -30.0, 'OMEGATL': -200.0, 'OMEGAGRID': 0, 'LSELFENERGY': False, 'LSPECTRAL': False, 'LSPECTRALGW': False, 'LSINGLES': False, 'LFERMIGW': False, 'ODDONLYGW': False, 'EVENONLYGW': False, 'NKREDLFX': 1, 'NKREDLFY': 1, 'NKREDLFZ': 1, 'MAXMEM': 2800, 'TELESCOPE': 0, 'NTAUPAR': -1, 'NOMEGAPAR': -1, 'DAMP_NEWTON': 0.80000001, 'LAMBDA': 1.0, 'OFIELD_KAPPA': 0.0, 'OFIELD_K': [0.0, 0.0, 0.0], 'OFIELD_Q6_NEAR': 0.0, 'OFIELD_Q6_FAR': 0.0, 'OFIELD_A': 0.0, 'KPOINTS_OPT_MODE': 1, 'LKPOINTS_OPT': False}, pseudo_potentials=Potcar(pot_type='PAW', functional='P_B_E', symbols=['PAW_PBE']), potcar_spec=[PotcarSpec(titel='PAW_PBE Si 05Jan2001', hash='c27340a9c98542122fbad458bbb5d441', summary_stats={'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}})], xc_override='PE', is_lasph=True, is_hubbard=False, hubbards={}, magnetic_moments=[1.0, 1.0]), output=OutputDoc(structure=Structure Summary
  Lattice
      abc : 3.8673484893507184 3.8673484893507184 3.8673484893507184
   angles : 60.00000000000001 60.00000000000001 60.00000000000001
   volume : 40.900152505237735
        A : -0.0 2.7346283420314434 2.7346283420314434
        B : 2.7346283420314434 -0.0 2.7346283420314434
        C : 2.7346283420314434 2.7346283420314434 0.0
      pbc : True True True
  PeriodicSite: Si (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
  PeriodicSite: Si (1.367, 1.367, 1.367) [0.25, 0.25, 0.25], density=2.2805328145914316, energy=-10.84071618, forces=[[-0.0, -0.0, -0.0], [0.0, 0.0, 0.0]], stress=[[-0.05027011, -0.0, 0.0], [0.0, -0.05027011, 0.0], [0.0, -0.0, -0.05027011]], energy_per_atom=-5.42035809, bandgap=0.6113), included_objects=None, vasp_objects={}, entry=None ComputedEntry - Si2          (Si)
  Energy (Uncorrected)     = -10.8407  eV (-5.4204  eV/atom)
  Correction               = 0.0000    eV (0.0000   eV/atom)
  Energy (Final)           = -10.8407  eV (-5.4204  eV/atom)
  Energy Adjustments:
    None
  Parameters:
    potcar_spec            = [{'titel': 'PAW_PBE Si 05Jan2001', 'hash': 'c27340a9c98542122fbad458bbb5d441', 'summary_stats': {'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}}}]
    run_type               = PBE
    is_hubbard             = False
    hubbards               = {}
  Data:
    oxide_type             = None
    aspherical             = True
    last_updated           = 2024-06-24 14:04:57.297740, task_label='relax', author=None, icsd_id=None, transformations={}, additional_json={}, custodian=[CustodianDoc(corrections=[], job={'@module': 'custodian.vasp.jobs', '@class': 'VaspJob', '@version': '2024.4.18', 'vasp_cmd': ['mpirun', '-n', '16', 'vasp_std'], 'output_file': 'vasp.out', 'stderr_file': 'std_err.txt', 'suffix': '', 'final': True, 'backup': True, 'auto_npar': False, 'auto_gamma': True, 'settings_override': None, 'gamma_vasp_cmd': ['vasp_gam'], 'copy_magmom': False, 'auto_continue': False})], analysis=AnalysisDoc(delta_volume=0.20731850523773687, delta_volume_percent=0.5094717788339266, max_force=0.0, warnings=[], errors=[]), last_updated=None, include_structure=True, completed_at='2024-06-24 22:04:51.339811', run_stats={'standard': RunStatistics(average_memory=0.0, max_memory=164132.0, elapsed_time=4.275, system_time=0.613, user_time=3.407, total_time=4.02, cores=16), 'overall': RunStatistics(average_memory=0.0, max_memory=164132.0, elapsed_time=4.275, system_time=0.613, user_time=3.407, total_time=4.02, cores=16)}), detour=None, addition=None, replace=None, stored_data={'custodian': [CustodianDoc(corrections=[], job={'@module': 'custodian.vasp.jobs', '@class': 'VaspJob', '@version': '2024.4.18', 'vasp_cmd': ['mpirun', '-n', '16', 'vasp_std'], 'output_file': 'vasp.out', 'stderr_file': 'std_err.txt', 'suffix': '', 'final': True, 'backup': True, 'auto_npar': False, 'auto_gamma': True, 'settings_override': None, 'gamma_vasp_cmd': ['vasp_gam'], 'copy_magmom': False, 'auto_continue': False})]}, stop_children=False, stop_jobflow=False)}}

In [3]:

@QuantumChemist
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@QuantumChemist In fact, before asking here, I've tried the method you posted above and it works. But the problematic one I mentioned in this issue is also one of the suggested methods in the official documentation. That's why I'm confused about this unexpected behavior.

BTW, the last line of your code above must be modified as follows:

ok... good.
I just checked if self.user_potcar_functional

atomate2/src/atomate2/vasp/sets/base.py

Line 357 in 3875bac

self.potcar_functional = self.user_potcar_functional
is properly updated and did not run any calculation... therfore turned the creation of folders off to have nothing to clean up afterwards... You have to, of course, set the settings you need.

@hongyi-zhao
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I just checked if self.user_potcar_functional

Ok, now I fully understand your intention.

@hongyi-zhao
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hongyi-zhao commented Jun 25, 2024 •
edited
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Got it. According to the documentation here, the correct usage should be as follows:

$ pyenv shell datasci
$ module load vasp
$ ipython
In [1]: from atomate2.vasp.sets.core import RelaxSetGenerator
   ...: from atomate2.vasp.jobs.core import RelaxMaker
   ...: from pymatgen.core import Structure
   ...: from jobflow import run_locally
   ...: 
   ...: # Example structure (you can replace this with your actual structure)
   ...: structure = Structure(
   ...:     lattice=[[3.57, 0, 0], [0, 3.57, 0], [0, 0, 3.57]],
   ...:     species=["Si", "Si"],
   ...:     coords=[[0, 0, 0], [0.25, 0.25, 0.25]]
   ...: )
   ...: 
   ...: # Create a default input generator set
   ...: default_set = RelaxSetGenerator()
   ...: 
   ...: # Initialize the relax maker to use the default input set generator
   ...: relax_maker = RelaxMaker(input_set_generator=default_set)
   ...: 
   ...: # Create a job using the default maker
   ...: relax_job = relax_maker.make(structure)
   ...: 
   ...: # Define user custom INCAR settings
   ...: user_incar_settings = {
   ...:     'ALGO': 'N',
   ...:     'GGA': 'pe',
   ...:     "ISPIN": 1,
   ...: }
   ...: 
   ...: # Define user POTCAR functional
   ...: user_potcar_functional = "PBE_64"
   ...: 
   ...: # Modify the job after it has been made using .maker.input_set_generator
   ...: relax_job.maker.input_set_generator.user_incar_settings.update(user_incar_settings)
   ...: relax_job.maker.input_set_generator.potcar_functional = user_potcar_functional
   ...: 
   ...: # Print the updated INCAR settings and POTCAR functional to verify the changes
   ...: print("Updated INCAR settings:", relax_job.maker.input_set_generator.user_incar_settings)
   ...: print("Updated POTCAR functional:", relax_job.maker.input_set_generator.potcar_functional)
   ...: run_locally(relax_job, create_folders=True)
Updated INCAR settings: {'ALGO': 'N', 'GGA': 'pe', 'ISPIN': 1}
Updated POTCAR functional: PBE_64
2024-06-25 17:05:17,110 INFO Started executing jobs locally
2024-06-25 17:05:17,115 INFO Starting job - relax (1cbd5d9d-602f-432e-a163-41a9c13a8739)
/home/werner/Public/repo/github.com/materialsproject/pymatgen.git/pymatgen/io/vasp/outputs.py:350: UnconvergedVASPWarning: /home/werner/job_2024-06-25-09-05-17-112922-53222/vasprun.xml is an unconverged VASP run.
Electronic convergence reached: True.
Ionic convergence reached: False.
  warnings.warn(msg, UnconvergedVASPWarning)
ERROR:custodian.custodian:UnconvergedErrorHandler
2024-06-25 17:07:00,130 INFO Finished job - relax (1cbd5d9d-602f-432e-a163-41a9c13a8739)
INFO:jobflow.core.job:Finished job - relax (1cbd5d9d-602f-432e-a163-41a9c13a8739)
2024-06-25 17:07:00,130 WARNING Response.stored_data is not supported with local manager.
WARNING:jobflow.managers.local:Response.stored_data is not supported with local manager.
2024-06-25 17:07:00,130 INFO Finished executing jobs locally
INFO:jobflow.managers.local:Finished executing jobs locally
Out[1]: 
{'1cbd5d9d-602f-432e-a163-41a9c13a8739': {1: Response(output=TaskDoc(builder_meta=EmmetMeta(emmet_version='0.82.2', pymatgen_version='2024.6.10', pull_request=None, database_version=None, build_date=datetime.datetime(2024, 6, 25, 9, 7, 0, 91649), license=None), nsites=2, elements=[Element Si], nelements=1, composition=Composition('Si2'), composition_reduced=Composition('Si1'), formula_pretty='Si', formula_anonymous='A', chemsys='Si', volume=29.041948653852877, density=3.21170390533055, density_atomic=14.520974326926439, symmetry=SymmetryData(crystal_system=<CrystalSystem.cubic: 'Cubic'>, symbol='Im-3m', number=229, point_group='m-3m', symprec=0.1, version='2.4.0'), tags=None, dir_name='x13dai-t:/home/werner/job_2024-06-25-09-05-17-112922-53222', state=<TaskState.SUCCESS: 'successful'>, calcs_reversed=[Calculation(dir_name='/home/werner/job_2024-06-25-09-05-17-112922-53222', vasp_version='6.4.3', has_vasp_completed=<TaskState.SUCCESS: 'successful'>, input=CalculationInput(incar={'PREC': 'Accurate', 'ALGO': 'N', 'ISPIN': 1, 'NELM': 200, 'IBRION': 1, 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'NSW': 99, 'ISIF': 3, 'ENCUT': 680.0, 'ENAUG': 1360.0, 'LREAL': False, 'ISMEAR': 0, 'SIGMA': 0.2, 'LWAVE': False, 'LCHARG': False, 'LVTOT': True, 'LORBIT': 11, 'LELF': False, 'LASPH': True, 'LAECHG': True, 'GGA': 'Pe', 'LMIXTAU': True}, kpoints=Kpoints from vasprun.xml
  0
  Gamma
  7 7 7
  , nkpoints=44, potcar=['PAW_PBE'], potcar_spec=[PotcarSpec(titel='PAW_PBE Si 05Jan2001', hash='c27340a9c98542122fbad458bbb5d441', summary_stats={'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}})], potcar_type=['PAW_PBE'], parameters={'SYSTEM': 'unknown system', 'LCOMPAT': False, 'PREC': 'accura', 'ENMAX': 680.0, 'ENAUG': 1360.0, 'EDIFF': 1e-05, 'IALGO': 38, 'IWAVPR': 11, 'NBANDS': 16, 'NBANDSLOW': -1, 'NBANDSHIGH': -1, 'NELECT': 8.0, 'TURBO': 0, 'IRESTART': 0, 'NREBOOT': 0, 'NMIN': 0, 'EREF': 0.0, 'ISMEAR': 0, 'SIGMA': 0.2, 'KSPACING': 0.5, 'KGAMMA': True, 'KBLOWUP': True, 'LREAL': False, 'ROPT': [0.0], 'LMAXPAW': -100, 'LMAXMIX': 2, 'NLSPLINE': False, 'ISTART': 0, 'ICHARG': 2, 'INIWAV': 1, 'ISPIN': 1, 'LNONCOLLINEAR': False, 'MAGMOM': [1.0, 1.0], 'NUPDOWN': -1.0, 'LSORBIT': False, 'SAXIS': [0.0, 0.0, 1.0], 'LSPIRAL': False, 'QSPIRAL': [0.0, 0.0, 0.0], 'LZEROZ': False, 'LASPH': True, 'NELM': 200, 'NELMDL': 0, 'NELMIN': 2, 'ENINI': 680.0, 'LDIAG': True, 'LSUBROT': False, 'WEIMIN': 0.001, 'EBREAK': 1.6e-07, 'DEPER': 0.3, 'NRMM': 4, 'TIME': 0.4, 'AMIX': 0.4, 'BMIX': 1.0, 'AMIN': 0.1, 'AMIX_MAG': 1.6, 'BMIX_MAG': 1.0, 'IMIX': 4, 'MIXFIRST': False, 'MAXMIX': -45, 'WC': 100.0, 'INIMIX': 1, 'MIXPRE': 1, 'MREMOVE': 5, 'LDIPOL': False, 'LMONO': False, 'IDIPOL': 0, 'EPSILON': 1.0, 'DIPOL': [-100.0, -100.0, -100.0], 'EFIELD': 0.0, 'LVACPOTAV': False, 'NGX': 30, 'NGY': 30, 'NGZ': 30, 'NGXF': 60, 'NGYF': 60, 'NGZF': 60, 'ADDGRID': False, 'NSW': 99, 'IBRION': 1, 'MDALGO': 0, 'ISIF': 3, 'PSTRESS': 0.0, 'EDIFFG': -0.02, 'NFREE': 0, 'POTIM': 0.5, 'SMASS': -3.0, 'SCALEE': 1.0, 'TEBEG': 0.0001, 'TEEND': 0.0001, 'NBLOCK': 1, 'KBLOCK': 99, 'NPACO': 256, 'APACO': 10.0, 'ISYM': 2, 'SYMPREC': 1e-05, 'LORBIT': 11, 'RWIGS': [-1.0], 'NEDOS': 301, 'EMIN': 10.0, 'EMAX': -10.0, 'EFERMI': 0.0, 'NWRITE': 2, 'LWAVE': False, 'LDOWNSAMPLE': False, 'LCHARG': False, 'LPARD': False, 'LVTOT': True, 'LVHAR': False, 'LELF': False, 'LOPTICS': False, 'STM': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NPAR': 16, 'NSIM': 4, 'NBLK': -1, 'LPLANE': True, 'LSCALAPACK': True, 'LSCAAWARE': False, 'LSCALU': False, 'LASYNC': False, 'LORBITALREAL': False, 'IDIOT': 3, 'PHON_NSTRUCT': -1, 'LMUSIC': False, 'POMASS': [28.085], 'DARWINR': [0.0], 'DARWINV': [1.0], 'LCORR': True, 'GGA_COMPAT': True, 'LBERRY': False, 'ICORELEVEL': 0, 'LDAU': False, 'I_CONSTRAINED_M': 0, 'GGA': 'PE', 'XC_C': '1', 'VOSKOWN': 0, 'LHFCALC': False, 'PRECFOCK': '', 'LSYMGRAD': False, 'LHFONE': False, 'LRHFCALC': False, 'LTHOMAS': False, 'LMODELHF': False, 'LFOCKACE': False, 'ENCUT4O': -1.0, 'EXXOEP': 0, 'FOURORBIT': 0, 'AEXX': 0.0, 'HFALPHA': 0.0, 'MCALPHA': 0.0, 'ALDAX': 1.0, 'AGGAX': 1.0, 'AMGGAX': 1.0, 'ALDAC': 1.0, 'AGGAC': 1.0, 'AMGGAC': 1.0, 'NKREDX': 1, 'NKREDY': 1, 'NKREDZ': 1, 'SHIFTRED': False, 'ODDONLY': False, 'EVENONLY': False, 'LMAXFOCK': 0, 'NMAXFOCKAE': 0, 'LFOCKAEDFT': False, 'HFSCREEN': 0.0, 'HFSCREENC': 0.0, 'NBANDSGWLOW': 0, 'LUSE_VDW': False, 'IVDW_NL': -1, 'LSPIN_VDW': False, 'ZAB_VDW': -0.8491, 'GAMMA_VDW': 1.3962634, 'ALPHA_VDW': 0.0, 'PARAM1': 0.1234, 'PARAM2': 1.0, 'BPARAM': 6.3, 'CPARAM': 0.0093, 'MODEL_GW': 0, 'MODEL_EPS0': 13.6497879, 'MODEL_ALPHA': 1.0, 'LEPSILON': False, 'LRPA': False, 'LNABLA': False, 'LVEL': False, 'CSHIFT': 0.1, 'OMEGAMAX': -1.0, 'DEG_THRESHOLD': 0.002, 'RTIME': -0.1, 'WPLASMAI': 0.0, 'DFIELD': [0.0, 0.0, 0.0], 'WPLASMA': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NUCIND': False, 'MAGPOS': [0.0, 0.0, 0.0], 'LNICSALL': True, 'ORBITALMAG': False, 'LMAGBLOCH': False, 'LCHIMAG': False, 'LGAUGE': True, 'MAGATOM': 0, 'MAGDIPOL': [0.0, 0.0, 0.0], 'AVECCONST': [0.0, 0.0, 0.0], 'LALL_IN_ONE': False, 'IALL_IN_ONE': -1, 'NBANDS_WAVE': -1, 'LFINITE_TEMPERATURE': False, 'LADDER': False, 'LRPAFORCE': False, 'LFXC': False, 'LHARTREE': True, 'IBSE': 0, 'KPOINT': [-1, 0, 0, 0], 'LTCTC': False, 'LTCTE': False, 'LTETE': False, 'LTRIPLET': False, 'LFXCEPS': False, 'LFXHEG': False, 'NATURALO': 2, 'LHOLEGF': False, 'L2ORDER': False, 'LDMP1': False, 'LMP2LT': False, 'LSMP2LT': False, 'LGWLF': False, 'ENCUTGW': -1.60000002, 'ENCUTGWSOFT': -1.60000002, 'ENCUTLF': -1.0, 'ESF_SPLINES': False, 'ESF_CONV': 0.01, 'ESF_NINTER': 15, 'LMAXMP2': -1, 'SCISSOR': 0.0, 'NOMEGA': 0, 'NOMEGAR': 0, 'NBANDSGW': -1, 'NBANDSO': -1, 'NBANDSV': -1, 'NELMGW': 1, 'NELMHF': 1, 'DIM': 3, 'IESPILON': 4, 'ANTIRES': 0, 'OMEGAMIN': -30.0, 'OMEGATL': -200.0, 'OMEGAGRID': 0, 'LSELFENERGY': False, 'LSPECTRAL': False, 'LSPECTRALGW': False, 'LSINGLES': False, 'LFERMIGW': False, 'ODDONLYGW': False, 'EVENONLYGW': False, 'NKREDLFX': 1, 'NKREDLFY': 1, 'NKREDLFZ': 1, 'MAXMEM': 2800, 'TELESCOPE': 0, 'NTAUPAR': -1, 'NOMEGAPAR': -1, 'DAMP_NEWTON': 0.80000001, 'LAMBDA': 1.0, 'OFIELD_KAPPA': 0.0, 'OFIELD_K': [0.0, 0.0, 0.0], 'OFIELD_Q6_NEAR': 0.0, 'OFIELD_Q6_FAR': 0.0, 'OFIELD_A': 0.0, 'KPOINTS_OPT_MODE': 1, 'LKPOINTS_OPT': False}, lattice_rec=Lattice
      abc : 1.7599958843640298 1.7599958843640298 1.7599958843640298
   angles : 90.0 90.0 90.0
   volume : 5.451737754307491
        A : 1.7599958843640298 0.0 0.0
        B : 0.0 1.7599958843640298 0.0
        C : 0.0 0.0 1.7599958843640298
      pbc : True True True, structure=Structure Summary
  Lattice
      abc : 3.57 3.57 3.57
   angles : 90.0 90.0 90.0
   volume : 45.499292999999994
        A : 3.57 0.0 0.0
        B : 0.0 3.57 0.0
        C : 0.0 0.0 3.57
      pbc : True True True
  PeriodicSite: Si (3.158, 3.158, 3.158) [0.8845, 0.8845, 0.8845]
  PeriodicSite: Si (1.305, 1.305, 1.305) [0.3655, 0.3655, 0.3655], is_hubbard=False, hubbards={}), output=CalculationOutput(energy=-9.87829467, energy_per_atom=-4.939147335, structure=Structure Summary
  Lattice
      abc : 3.073797486206506 3.073797486206506 3.0737974862065056
   angles : 90.0002223540951 90.0002223540951 90.0002223540951
   volume : 29.041948653852877
        A : 3.073797486194932 -5.9644194342e-06 -5.9644194342e-06
        B : -5.9644194342e-06 3.073797486194932 -5.9644194343e-06
        C : -5.9644194342e-06 -5.9644194343e-06 3.073797486194932
      pbc : True True True
  PeriodicSite: Si (2.69, 2.69, 2.69) [0.8753, 0.8753, 0.8753]
  PeriodicSite: Si (1.152, 1.152, 1.152) [0.3747, 0.3747, 0.3747], efermi=9.95494278, is_metal=True, bandgap=0.0, cbm=None, vbm=None, is_gap_direct=False, direct_gap=0.0, transition=None, mag_density=None, epsilon_static=None, epsilon_static_wolfe=None, epsilon_ionic=None, frequency_dependent_dielectric=FrequencyDependentDielectric(real=None, imaginary=None, energy=None), ionic_steps=[IonicStep(e_fr_energy=-8.66480458, e_wo_entrp=-8.62873335, e_0_energy=-8.64676897, forces=[(0.10165609, 0.10165609, 0.10165609), (-0.10165609, -0.10165609, -0.10165609)], stress=((-153.39557341, 0.2474191, 0.2474191), (0.2474191, -153.39557341, 0.2474191), (0.2474191, 0.2474191, -153.39557341)), electronic_steps=[ElectronicStep(alphaZ=2.9594421, ewald=-234.71909625, hartreedc=-4.64429684, XCdc=-19.65453199, pawpsdc=176.24759923, pawaedc=-141.06103558, eentropy=-0.01746203, bandstr=15.83126286, atom=206.13322186, e_fr_energy=1.07510335, e_wo_entrp=1.09256538, e_0_energy=1.08383436), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-8.63700499, e_wo_entrp=-8.60090391, e_0_energy=-8.61895445), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-8.69284823, e_wo_entrp=-8.65648223, e_0_energy=-8.67466523), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-8.69296268, e_wo_entrp=-8.65659609, e_0_energy=-8.67477938), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-8.69296268, e_wo_entrp=-8.6565961, e_0_energy=-8.67477939), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-8.67368429, e_wo_entrp=-8.6374281, e_0_energy=-8.65555619), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-8.66476373, e_wo_entrp=-8.62867306, e_0_energy=-8.6467184), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-8.66479712, e_wo_entrp=-8.62871954, e_0_energy=-8.64675833), ElectronicStep(alphaZ=2.9594421, ewald=-234.71909625, hartreedc=-3.73401194, XCdc=-19.74077404, pawpsdc=273.33732101, pawaedc=-238.07564388, eentropy=-0.03607122, bandstr=5.21080778, atom=206.13322186, e_fr_energy=-8.66480458, e_wo_entrp=-8.62873335, e_0_energy=-8.64676897)], structure=Structure Summary
  Lattice
      abc : 3.57 3.57 3.57
   angles : 90.0 90.0 90.0
   volume : 45.499292999999994
        A : 3.57 0.0 0.0
        B : 0.0 3.57 0.0
        C : 0.0 0.0 3.57
      pbc : True True True
  PeriodicSite: Si (3.158, 3.158, 3.158) [0.8845, 0.8845, 0.8845]
  PeriodicSite: Si (1.305, 1.305, 1.305) [0.3655, 0.3655, 0.3655]), IonicStep(e_fr_energy=-9.76688929, e_wo_entrp=-9.75460518, e_0_energy=-9.76074724, forces=[(-0.0544062, -0.0544062, -0.0544062), (0.0544062, 0.0544062, 0.0544062)], stress=((-84.58912079, 1.53860788, 1.53860788), (1.53860788, -84.58912079, 1.53860788), (1.53860788, 1.53860788, -84.58912079)), electronic_steps=[ElectronicStep(alphaZ=4.1290775, ewald=-262.22799344, hartreedc=-4.20309482, XCdc=-18.3065365, pawpsdc=272.85077886, pawaedc=-237.58911847, eentropy=-0.00923812, bandstr=28.86023129, atom=206.13322186, e_fr_energy=-10.36267183, e_wo_entrp=-10.35343371, e_0_energy=-10.35805277), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.98528979, e_wo_entrp=-9.97501724, e_0_energy=-9.98015352), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.76764303, e_wo_entrp=-9.75534062, e_0_energy=-9.76149182), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.76766093, e_wo_entrp=-9.75536236, e_0_energy=-9.76151164), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.76773434, e_wo_entrp=-9.75543602, e_0_energy=-9.76158518), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.76684381, e_wo_entrp=-9.75454381, e_0_energy=-9.76069381), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.76686844, e_wo_entrp=-9.75457602, e_0_energy=-9.76072223), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.76688749, e_wo_entrp=-9.75460215, e_0_energy=-9.76074482), ElectronicStep(alphaZ=4.1290775, ewald=-262.22799344, hartreedc=-1.39793138, XCdc=-18.16375156, pawpsdc=469.13013549, pawaedc=-433.9326715, eentropy=-0.0122841, bandstr=26.57530784, atom=206.13322186, e_fr_energy=-9.76688929, e_wo_entrp=-9.75460518, e_0_energy=-9.76074724)], structure=Structure Summary
  Lattice
      abc : 3.1948748545890298 3.1948748545890298 3.1948748545890298
   angles : 89.97829607214693 89.97829607214693 89.97829607214693
   volume : 32.610800545287894
        A : 3.19487474 0.00060506 0.00060506
        B : 0.00060506 3.19487474 0.00060506
        C : 0.00060506 0.00060506 3.19487474
      pbc : True True True
  PeriodicSite: Si (2.831, 2.831, 2.831) [0.8858, 0.8858, 0.8858]
  PeriodicSite: Si (1.164, 1.164, 1.164) [0.3642, 0.3642, 0.3642]), IonicStep(e_fr_energy=-9.79645575, e_wo_entrp=-9.79095065, e_0_energy=-9.7937032, forces=[(-0.21003101, -0.21003101, -0.21003101), (0.21003101, 0.21003101, 0.21003101)], stress=((105.10062789, -4.83719456, -4.83719456), (-4.83719456, 105.10062789, -4.83719456), (-4.83719456, -4.83719456, 105.10062789)), electronic_steps=[ElectronicStep(alphaZ=5.03808625, ewald=-280.26064367, hartreedc=-1.47111058, XCdc=-17.18748967, pawpsdc=470.04922039, pawaedc=-434.85173968, eentropy=-0.00562811, bandstr=42.6109693, atom=206.13322186, e_fr_energy=-9.9451139, e_wo_entrp=-9.93948579, e_0_energy=-9.94229985), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.85228476, e_wo_entrp=-9.8467315, e_0_energy=-9.84950813), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.79667333, e_wo_entrp=-9.79116992, e_0_energy=-9.79392163), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.79664333, e_wo_entrp=-9.79113928, e_0_energy=-9.79389131), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.79645632, e_wo_entrp=-9.79095047, e_0_energy=-9.79370339), ElectronicStep(alphaZ=5.03808625, ewald=-280.26064367, hartreedc=-0.71760016, XCdc=-17.02234197, pawpsdc=733.84646058, pawaedc=-698.73171267, eentropy=-0.0055051, bandstr=41.92357913, atom=206.13322186, e_fr_energy=-9.79645575, e_wo_entrp=-9.79095065, e_0_energy=-9.7937032)], structure=Structure Summary
  Lattice
      abc : 2.9898639429065033 2.9898639429065033 2.989863942906503
   angles : 89.83522810192571 89.83522810192571 89.83522810192571
   volume : 26.726919145138172
        A : 2.98985777 0.00429606 0.00429606
        B : 0.00429606 2.98985777 0.00429606
        C : 0.00429606 0.00429606 2.98985777
      pbc : True True True
  PeriodicSite: Si (2.652, 2.652, 2.652) [0.8846, 0.8846, 0.8846]
  PeriodicSite: Si (1.096, 1.096, 1.096) [0.3654, 0.3654, 0.3654]), IonicStep(e_fr_energy=-9.87266672, e_wo_entrp=-9.86516019, e_0_energy=-9.86891346, forces=[(-0.10010557, -0.10010557, -0.10010557), (0.10010557, 0.10010557, 0.10010557)], stress=((-11.62778429, 0.75273918, 0.75273918), (0.75273918, -11.62778429, 0.75273918), (0.75273918, 0.75273918, -11.62778429)), electronic_steps=[ElectronicStep(alphaZ=4.56500829, ewald=-271.24789745, hartreedc=-0.67238527, XCdc=-17.5461902, pawpsdc=729.31532429, pawaedc=-694.20214284, eentropy=-0.0079499, bandstr=33.75826906, atom=206.13322186, e_fr_energy=-9.90474217, e_wo_entrp=-9.89679226, e_0_energy=-9.90076722), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.8847742, e_wo_entrp=-9.87701315, e_0_energy=-9.88089367), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.87267483, e_wo_entrp=-9.86517137, e_0_energy=-9.8689231), ElectronicStep(alphaZ=4.56500829, ewald=-271.24789745, hartreedc=-0.94757186, XCdc=-17.60719039, pawpsdc=548.09648656, pawaedc=-512.94456051, eentropy=-0.00750653, bandstr=34.0873433, atom=206.13322186, e_fr_energy=-9.87266672, e_wo_entrp=-9.86516019, e_0_energy=-9.86891346)], structure=Structure Summary
  Lattice
      abc : 3.089757276984419 3.089757276984419 3.089757276984419
   angles : 89.97106248768557 89.97106248768557 89.97106248768557
   volume : 29.496665633009346
        A : 3.08975708 0.00078015 0.00078015
        B : 0.00078015 3.08975708 0.00078015
        C : 0.00078015 0.00078015 3.08975708
      pbc : True True True
  PeriodicSite: Si (2.73, 2.73, 2.73) [0.8831, 0.8831, 0.8831]
  PeriodicSite: Si (1.134, 1.134, 1.134) [0.3669, 0.3669, 0.3669]), IonicStep(e_fr_energy=-9.87679305, e_wo_entrp=-9.86956429, e_0_energy=-9.87317867, forces=[(-0.08399958, -0.08399958, -0.08399958), (0.08399958, 0.08399958, 0.08399958)], stress=((-2.43565714, -1.00873205, -1.00873205), (-1.00873205, -2.43565714, -1.00873205), (-1.00873205, -1.00873205, -2.43565714)), electronic_steps=[ElectronicStep(alphaZ=4.6157174, ewald=-272.29230638, hartreedc=-0.93239394, XCdc=-17.55468405, pawpsdc=584.15239894, pawaedc=-548.98960759, eentropy=-0.00719481, bandstr=34.99765041, atom=206.13322186, e_fr_energy=-9.87719815, e_wo_entrp=-9.87000334, e_0_energy=-9.87360074), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.87697315, e_wo_entrp=-9.86976634, e_0_energy=-9.87336975), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.87679795, e_wo_entrp=-9.86957292, e_0_energy=-9.87318544), ElectronicStep(alphaZ=4.6157174, ewald=-272.29230638, hartreedc=-0.89080676, XCdc=-17.54849249, pawpsdc=595.52816435, pawaedc=-560.36942635, eentropy=-0.00722876, bandstr=34.95436408, atom=206.13322186, e_fr_energy=-9.87679305, e_wo_entrp=-9.86956429, e_0_energy=-9.87317867)], structure=Structure Summary
  Lattice
      abc : 3.07840170935041 3.07840170935041 3.07840170935041
   angles : 89.945368788807 89.945368788807 89.945368788807
   volume : 29.172609768271737
        A : 3.07840101 0.00146727 0.00146727
        B : 0.00146727 3.07840101 0.00146727
        C : 0.00146727 0.00146727 3.07840101
      pbc : True True True
  PeriodicSite: Si (2.716, 2.716, 2.716) [0.8815, 0.8815, 0.8815]
  PeriodicSite: Si (1.136, 1.136, 1.136) [0.3685, 0.3685, 0.3685]), IonicStep(e_fr_energy=-9.87986731, e_wo_entrp=-9.87265894, e_0_energy=-9.87626313, forces=[(-0.05475218, -0.05475218, -0.05475218), (0.05475218, 0.05475218, 0.05475218)], stress=((0.87864202, 2.1613396, 2.1613396), (2.1613396, 0.87864202, 2.1613396), (2.1613396, 2.1613396, 0.87864202)), electronic_steps=[ElectronicStep(alphaZ=4.63597411, ewald=-272.73735385, hartreedc=-0.868588, XCdc=-17.52707554, pawpsdc=593.77862761, pawaedc=-558.62060995, eentropy=-0.00720233, bandstr=35.33307873, atom=206.13322186, e_fr_energy=-9.87992736, e_wo_entrp=-9.87272503, e_0_energy=-9.8763262), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.87993071, e_wo_entrp=-9.87272776, e_0_energy=-9.87632923), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.87986909, e_wo_entrp=-9.87266298, e_0_energy=-9.87626603), ElectronicStep(alphaZ=4.63597411, ewald=-272.73735385, hartreedc=-0.85065015, XCdc=-17.52517436, pawpsdc=598.42683406, pawaedc=-563.26973897, eentropy=-0.00720837, bandstr=35.31422836, atom=206.13322186, e_fr_energy=-9.87986731, e_wo_entrp=-9.87265894, e_0_energy=-9.87626313)], structure=Structure Summary
  Lattice
      abc : 3.07391092148962 3.07391092148962 3.07391092148962
   angles : 90.04140622444713 90.04140622444713 90.04140622444713
   volume : 29.04514129681957
        A : 3.07391052 -0.00111092 -0.00111092
        B : -0.00111092 3.07391052 -0.00111092
        C : -0.00111092 -0.00111092 3.07391052
      pbc : True True True
  PeriodicSite: Si (2.7, 2.7, 2.7) [0.8791, 0.8791, 0.8791]
  PeriodicSite: Si (1.139, 1.139, 1.139) [0.3709, 0.3709, 0.3709]), IonicStep(e_fr_energy=-9.88015529, e_wo_entrp=-9.87289148, e_0_energy=-9.87652338, forces=[(-0.05014423, -0.05014423, -0.05014423), (0.05014423, 0.05014423, 0.05014423)], stress=((-0.34950827, -0.97601743, -0.97601743), (-0.97601743, -0.34950827, -0.97601743), (-0.97601743, -0.97601743, -0.34950827)), electronic_steps=[ElectronicStep(alphaZ=4.62993496, ewald=-272.62266374, hartreedc=-0.84767025, XCdc=-17.53181434, pawpsdc=597.75826375, pawaedc=-562.6014603, eentropy=-0.00726989, bandstr=35.20926627, atom=206.13322186, e_fr_energy=-9.88019168, e_wo_entrp=-9.87292179, e_0_energy=-9.87655673), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.88016734, e_wo_entrp=-9.87290016, e_0_energy=-9.87653375), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.88015539, e_wo_entrp=-9.87289159, e_0_energy=-9.87652349), ElectronicStep(alphaZ=4.62993496, ewald=-272.62266374, hartreedc=-0.85133077, XCdc=-17.53268673, pawpsdc=595.03901139, pawaedc=-559.88179481, eentropy=-0.00726381, bandstr=35.21341637, atom=206.13322186, e_fr_energy=-9.88015529, e_wo_entrp=-9.87289148, e_0_energy=-9.87652338)], structure=Structure Summary
  Lattice
      abc : 3.0752465968778293 3.0752465968778293 3.075246596877829
   angles : 89.9656108157445 89.9656108157445 89.9656108157445
   volume : 29.083026909532293
        A : 3.07524632 0.00092275 0.00092275
        B : 0.00092275 3.07524632 0.00092275
        C : 0.00092275 0.00092275 3.07524632
      pbc : True True True
  PeriodicSite: Si (2.704, 2.704, 2.704) [0.8788, 0.8788, 0.8788]
  PeriodicSite: Si (1.142, 1.142, 1.142) [0.3712, 0.3712, 0.3712]), IonicStep(e_fr_energy=-9.88167119, e_wo_entrp=-9.87436005, e_0_energy=-9.87801562, forces=[(-0.01978248, -0.01978248, -0.01978248), (0.01978248, 0.01978248, 0.01978248)], stress=((-0.29222233, 0.57154302, 0.57154302), (0.57154302, -0.29222233, 0.57154302), (0.57154302, 0.57154302, -0.29222233)), electronic_steps=[ElectronicStep(alphaZ=4.63291248, ewald=-272.70450409, hartreedc=-0.84017301, XCdc=-17.53016631, pawpsdc=595.20453054, pawaedc=-560.04724196, eentropy=-0.00731234, bandstr=35.2770903, atom=206.13322186, e_fr_energy=-9.88164254, e_wo_entrp=-9.8743302, e_0_energy=-9.87798637), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.88169933, e_wo_entrp=-9.87438799, e_0_energy=-9.87804366), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.88167061, e_wo_entrp=-9.87435975, e_0_energy=-9.87801518), ElectronicStep(alphaZ=4.63291248, ewald=-272.70450409, hartreedc=-0.83650646, XCdc=-17.53015427, pawpsdc=595.75471775, pawaedc=-560.59724594, eentropy=-0.00731114, bandstr=35.27319863, atom=206.13322186, e_fr_energy=-9.88167119, e_wo_entrp=-9.87436005, e_0_energy=-9.87801562)], structure=Structure Summary
  Lattice
      abc : 3.074587168452625 3.074587168452625 3.0745871684526245
   angles : 90.01281438975691 90.01281438975691 90.01281438975691
   volume : 29.064335525187754
        A : 3.07458713 -0.00034384 -0.00034384
        B : -0.00034384 3.07458713 -0.00034384
        C : -0.00034384 -0.00034384 3.07458713
      pbc : True True True
  PeriodicSite: Si (2.694, 2.694, 2.694) [0.8765, 0.8765, 0.8765]
  PeriodicSite: Si (1.148, 1.148, 1.148) [0.3735, 0.3735, 0.3735]), IonicStep(e_fr_energy=-9.88194322, e_wo_entrp=-9.87464611, e_0_energy=-9.87829467, forces=[(-0.00314573, -0.00314573, -0.00314573), (0.00314573, 0.00314573, 0.00314573)], stress=((0.31212146, 0.03222228, 0.03222228), (0.03222228, 0.31212146, 0.03222228), (0.03222228, 0.03222228, 0.31212146)), electronic_steps=[ElectronicStep(alphaZ=4.63648376, ewald=-272.77874903, hartreedc=-0.83432605, XCdc=-17.52632006, pawpsdc=595.53529431, pawaedc=-560.37785432, eentropy=-0.00729494, bandstr=35.33760927, atom=206.13322186, e_fr_energy=-9.88193521, e_wo_entrp=-9.87464027, e_0_energy=-9.87828774), ElectronicStep(alphaZ=None, ewald=None, hartreedc=None, XCdc=None, pawpsdc=None, pawaedc=None, eentropy=None, bandstr=None, atom=None, e_fr_energy=-9.88195179, e_wo_entrp=-9.87465573, e_0_energy=-9.87830376), ElectronicStep(alphaZ=4.63648376, ewald=-272.77874903, hartreedc=-0.83216802, XCdc=-17.52600066, pawpsdc=596.4475176, pawaedc=-561.29022378, eentropy=-0.00729712, bandstr=35.33527216, atom=206.13322186, e_fr_energy=-9.88194322, e_wo_entrp=-9.87464611, e_0_energy=-9.87829467)], structure=Structure Summary
  Lattice
      abc : 3.073797490011556 3.073797490011556 3.073797490011556
   angles : 90.00022218933807 90.00022218933807 90.00022218933807
   volume : 29.04194876170684
        A : 3.07379749 -5.96e-06 -5.96e-06
        B : -5.96e-06 3.07379749 -5.96e-06
        C : -5.96e-06 -5.96e-06 3.07379749
      pbc : True True True
  PeriodicSite: Si (2.69, 2.69, 2.69) [0.8753, 0.8753, 0.8753]
  PeriodicSite: Si (1.152, 1.152, 1.152) [0.3747, 0.3747, 0.3747])], locpot={0: [-11.351399486363164, -10.35292108261144, -9.378716100126814, -8.468606665433985, -7.629989675802528, -6.917196369760047, -6.401676544520928, -6.131678710737209, -6.131678710737293, -6.401676544520873, -6.917196369760114, -7.629989675802578, -8.468606665434015, -9.378716100126793, -10.352921082611434, -11.351399486363134, -12.331845568253096, -13.25374836121122, -14.081392256899845, -14.782915628862648, -15.332328671130233, -15.7090322044524, -15.899008209216023, -15.895047767609777, -15.697168335078803, -15.312851677851874, -14.756161910598205, -14.047998372501603, -13.214390905370205, -12.287520274696325, -11.30307051943069, -10.301889163921828, -9.326008254108276, -8.4161906008355, -7.57961686458279, -6.868458433811787, -6.354138649647813, -6.084700966988646, -6.084700966988702, -6.354138649647785, -6.868458433811778, -7.579616864582842, -8.41619060083576, -9.326008254107753, -10.301889163921741, -11.303070519430147, -12.287520274696362, -13.214390905370214, -14.047998372501587, -14.756161910598165, -15.312851677851807, -15.697168335078779, -15.895047767609281, -15.899008209215994, -15.709032204452512, -15.332328671130249, -14.782915628862645, -14.081392256900404, -13.25374836121126, -12.331845568253126], 1: [-11.351399486363173, -10.35292108261144, -9.378716100126828, -8.46860666543396, -7.629989675802549, -6.917196369760084, -6.401676544520961, -6.131678710736622, -6.131678710737293, -6.401676544520931, -6.917196369760112, -7.629989675802552, -8.468606665434049, -9.378716100126814, -10.35292108261141, -11.351399486363125, -12.33184556825284, -13.253748361211226, -14.081392256900143, -14.782915628862632, -15.332328671130217, -15.709032204452487, -15.899008209216081, -15.895047767609753, -15.697168335078805, -15.312851677851816, -14.756161910598223, -14.047998372501594, -13.214390905370212, -12.287520274696597, -11.303070519430689, -10.301889163921826, -9.32600825410855, -8.416190600835584, -7.579616864582783, -6.868458433811779, -6.354138649647754, -6.084700966988671, -6.0847009669886685, -6.3541386496478065, -6.868458433811778, -7.579616864582866, -8.416190600835721, -9.32600825410769, -10.301889163921796, -11.303070519430143, -12.287520274696359, -13.214390905370214, -14.047998372501574, -14.756161910598163, -15.312851677851803, -15.697168335078752, -15.895047767609254, -15.89900820921596, -15.709032204452438, -15.332328671130222, -14.782915628862643, -14.081392256900406, -13.253748361211262, -12.331845568253156], 2: [-11.351399486363222, -10.35292108261144, -9.378716100126793, -8.468606665433912, -7.6299896758024675, -6.917196369760023, -6.401676544520955, -6.131678710736622, -6.131678710737263, -6.401676544520872, -6.917196369760047, -7.629989675802548, -8.468606665433962, -9.378716100126764, -10.352921082611406, -11.351399486363118, -12.3318455682528, -13.25374836121121, -14.08139225690013, -14.782915628862632, -15.332328671130217, -15.709032204452516, -15.899008209216044, -15.895047767609801, -15.697168335078812, -15.3128516778518, -14.756161910598225, -14.047998372501599, -13.214390905370177, -12.287520274696618, -11.3030705194307, -10.301889163921853, -9.326008254108554, -8.416190600835652, -7.579616864582812, -6.868458433811757, -6.354138649647807, -6.084700966988782, -6.084700966988728, -6.354138649647836, -6.8684584338117505, -7.579616864582871, -8.416190600835751, -9.326008254107721, -10.3018891639218, -11.303070519430143, -12.287520274696355, -13.214390905370262, -14.047998372501553, -14.756161910598165, -15.31285167785186, -15.697168335078725, -15.89504776760926, -15.899008209215948, -15.709032204452516, -15.332328671130222, -14.782915628862645, -14.081392256900404, -13.253748361211246, -12.331845568253154]}, outcar={'@module': 'pymatgen.io.vasp.outputs', '@class': 'Outcar', 'efermi': 5.2325, 'magnetization': (), 'charge': ({'s': 0.834, 'p': 0.716, 'd': 0.0, 'tot': 1.55}, {'s': 0.834, 'p': 0.716, 'd': 0.0, 'tot': 1.55}), 'total_magnetization': None, 'nelect': 8.0, 'is_stopped': False, 'drift': [[-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0]], 'ngf': [60, 60, 60], 'sampling_radii': [0.9892], 'electrostatic_potential': [-79.9476, -79.9476]}, force_constants=None, normalmode_frequencies=None, normalmode_eigenvals=None, normalmode_eigenvecs=None, elph_displaced_structures=ElectronPhononDisplacedStructures(temperatures=None, structures=None), dos_properties={'Si': {'s': {'filling': 0.621155645815292, 'center': -1.0290982192993237, 'bandwidth': 8.851983995045316, 'skewness': 0.7007699473391523, 'kurtosis': 2.5566512868200295, 'upper_edge': -4.96484278}, 'p': {'filling': 0.22241553245955206, 'center': 6.206633458084376, 'bandwidth': 7.496064022758074, 'skewness': -0.06831925222535093, 'kurtosis': 2.320680300734272, 'upper_edge': 8.079557220000002}}}, run_stats=RunStatistics(average_memory=0.0, max_memory=169256.0, elapsed_time=11.132, system_time=0.46, user_time=10.431, total_time=10.89, cores=16)), completed_at='2024-06-25 17:06:50.953578', task_name='standard', output_file_paths={'chgcar': 'CHGCAR', 'aeccar0': 'AECCAR0', 'aeccar1': 'AECCAR1', 'aeccar2': 'AECCAR2', 'locpot': 'LOCPOT'}, bader=None, ddec6=None, run_type=<RunType.PBE: 'PBE'>, task_type=<TaskType.Structure_Optimization: 'Structure Optimization'>, calc_type=<CalcType.PBE_Structure_Optimization: 'PBE Structure Optimization'>)], structure=Structure Summary
  Lattice
      abc : 3.073797486206506 3.073797486206506 3.0737974862065056
   angles : 90.0002223540951 90.0002223540951 90.0002223540951
   volume : 29.041948653852877
        A : 3.073797486194932 -5.9644194342e-06 -5.9644194342e-06
        B : -5.9644194342e-06 3.073797486194932 -5.9644194343e-06
        C : -5.9644194342e-06 -5.9644194343e-06 3.073797486194932
      pbc : True True True
  PeriodicSite: Si (2.69, 2.69, 2.69) [0.8753, 0.8753, 0.8753]
  PeriodicSite: Si (1.152, 1.152, 1.152) [0.3747, 0.3747, 0.3747], task_type=<TaskType.Structure_Optimization: 'Structure Optimization'>, task_id=None, orig_inputs=OrigInputs(incar={'ALGO': 'N', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'GGA': 'Pe', 'IBRION': 2, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 1, 'LAECHG': True, 'LASPH': True, 'LCHARG': False, 'LELF': False, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': False, 'LVTOT': True, 'LWAVE': False, 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.2}, poscar=Si2
  1.0
     3.5699999999999998    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.5699999999999998    0.0000000000000000
     0.0000000000000000    0.0000000000000000    3.5699999999999998
  Si
  2
  direct
     0.0000000000000000    0.0000000000000000    0.0000000000000000 Si
     0.2500000000000000    0.2500000000000000    0.2500000000000000 Si
  , kpoints=Automatic kpoint scheme
  0
  Gamma
  7.0 7.0 7.0
  , potcar=[PotcarSpec(titel='Si', hash='c27340a9c98542122fbad458bbb5d441', summary_stats={'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}})]), input=InputDoc(structure=Structure Summary
  Lattice
      abc : 3.57 3.57 3.57
   angles : 90.0 90.0 90.0
   volume : 45.499292999999994
        A : 3.57 0.0 0.0
        B : 0.0 3.57 0.0
        C : 0.0 0.0 3.57
      pbc : True True True
  PeriodicSite: Si (3.158, 3.158, 3.158) [0.8845, 0.8845, 0.8845]
  PeriodicSite: Si (1.305, 1.305, 1.305) [0.3655, 0.3655, 0.3655], parameters={'SYSTEM': 'unknown system', 'LCOMPAT': False, 'PREC': 'accura', 'ENMAX': 680.0, 'ENAUG': 1360.0, 'EDIFF': 1e-05, 'IALGO': 38, 'IWAVPR': 11, 'NBANDS': 16, 'NBANDSLOW': -1, 'NBANDSHIGH': -1, 'NELECT': 8.0, 'TURBO': 0, 'IRESTART': 0, 'NREBOOT': 0, 'NMIN': 0, 'EREF': 0.0, 'ISMEAR': 0, 'SIGMA': 0.2, 'KSPACING': 0.5, 'KGAMMA': True, 'KBLOWUP': True, 'LREAL': False, 'ROPT': [0.0], 'LMAXPAW': -100, 'LMAXMIX': 2, 'NLSPLINE': False, 'ISTART': 0, 'ICHARG': 2, 'INIWAV': 1, 'ISPIN': 1, 'LNONCOLLINEAR': False, 'MAGMOM': [1.0, 1.0], 'NUPDOWN': -1.0, 'LSORBIT': False, 'SAXIS': [0.0, 0.0, 1.0], 'LSPIRAL': False, 'QSPIRAL': [0.0, 0.0, 0.0], 'LZEROZ': False, 'LASPH': True, 'NELM': 200, 'NELMDL': 0, 'NELMIN': 2, 'ENINI': 680.0, 'LDIAG': True, 'LSUBROT': False, 'WEIMIN': 0.001, 'EBREAK': 1.6e-07, 'DEPER': 0.3, 'NRMM': 4, 'TIME': 0.4, 'AMIX': 0.4, 'BMIX': 1.0, 'AMIN': 0.1, 'AMIX_MAG': 1.6, 'BMIX_MAG': 1.0, 'IMIX': 4, 'MIXFIRST': False, 'MAXMIX': -45, 'WC': 100.0, 'INIMIX': 1, 'MIXPRE': 1, 'MREMOVE': 5, 'LDIPOL': False, 'LMONO': False, 'IDIPOL': 0, 'EPSILON': 1.0, 'DIPOL': [-100.0, -100.0, -100.0], 'EFIELD': 0.0, 'LVACPOTAV': False, 'NGX': 30, 'NGY': 30, 'NGZ': 30, 'NGXF': 60, 'NGYF': 60, 'NGZF': 60, 'ADDGRID': False, 'NSW': 99, 'IBRION': 1, 'MDALGO': 0, 'ISIF': 3, 'PSTRESS': 0.0, 'EDIFFG': -0.02, 'NFREE': 0, 'POTIM': 0.5, 'SMASS': -3.0, 'SCALEE': 1.0, 'TEBEG': 0.0001, 'TEEND': 0.0001, 'NBLOCK': 1, 'KBLOCK': 99, 'NPACO': 256, 'APACO': 10.0, 'ISYM': 2, 'SYMPREC': 1e-05, 'LORBIT': 11, 'RWIGS': [-1.0], 'NEDOS': 301, 'EMIN': 10.0, 'EMAX': -10.0, 'EFERMI': 0.0, 'NWRITE': 2, 'LWAVE': False, 'LDOWNSAMPLE': False, 'LCHARG': False, 'LPARD': False, 'LVTOT': True, 'LVHAR': False, 'LELF': False, 'LOPTICS': False, 'STM': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NPAR': 16, 'NSIM': 4, 'NBLK': -1, 'LPLANE': True, 'LSCALAPACK': True, 'LSCAAWARE': False, 'LSCALU': False, 'LASYNC': False, 'LORBITALREAL': False, 'IDIOT': 3, 'PHON_NSTRUCT': -1, 'LMUSIC': False, 'POMASS': [28.085], 'DARWINR': [0.0], 'DARWINV': [1.0], 'LCORR': True, 'GGA_COMPAT': True, 'LBERRY': False, 'ICORELEVEL': 0, 'LDAU': False, 'I_CONSTRAINED_M': 0, 'GGA': 'PE', 'XC_C': '1', 'VOSKOWN': 0, 'LHFCALC': False, 'PRECFOCK': '', 'LSYMGRAD': False, 'LHFONE': False, 'LRHFCALC': False, 'LTHOMAS': False, 'LMODELHF': False, 'LFOCKACE': False, 'ENCUT4O': -1.0, 'EXXOEP': 0, 'FOURORBIT': 0, 'AEXX': 0.0, 'HFALPHA': 0.0, 'MCALPHA': 0.0, 'ALDAX': 1.0, 'AGGAX': 1.0, 'AMGGAX': 1.0, 'ALDAC': 1.0, 'AGGAC': 1.0, 'AMGGAC': 1.0, 'NKREDX': 1, 'NKREDY': 1, 'NKREDZ': 1, 'SHIFTRED': False, 'ODDONLY': False, 'EVENONLY': False, 'LMAXFOCK': 0, 'NMAXFOCKAE': 0, 'LFOCKAEDFT': False, 'HFSCREEN': 0.0, 'HFSCREENC': 0.0, 'NBANDSGWLOW': 0, 'LUSE_VDW': False, 'IVDW_NL': -1, 'LSPIN_VDW': False, 'ZAB_VDW': -0.8491, 'GAMMA_VDW': 1.3962634, 'ALPHA_VDW': 0.0, 'PARAM1': 0.1234, 'PARAM2': 1.0, 'BPARAM': 6.3, 'CPARAM': 0.0093, 'MODEL_GW': 0, 'MODEL_EPS0': 13.6497879, 'MODEL_ALPHA': 1.0, 'LEPSILON': False, 'LRPA': False, 'LNABLA': False, 'LVEL': False, 'CSHIFT': 0.1, 'OMEGAMAX': -1.0, 'DEG_THRESHOLD': 0.002, 'RTIME': -0.1, 'WPLASMAI': 0.0, 'DFIELD': [0.0, 0.0, 0.0], 'WPLASMA': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'NUCIND': False, 'MAGPOS': [0.0, 0.0, 0.0], 'LNICSALL': True, 'ORBITALMAG': False, 'LMAGBLOCH': False, 'LCHIMAG': False, 'LGAUGE': True, 'MAGATOM': 0, 'MAGDIPOL': [0.0, 0.0, 0.0], 'AVECCONST': [0.0, 0.0, 0.0], 'LALL_IN_ONE': False, 'IALL_IN_ONE': -1, 'NBANDS_WAVE': -1, 'LFINITE_TEMPERATURE': False, 'LADDER': False, 'LRPAFORCE': False, 'LFXC': False, 'LHARTREE': True, 'IBSE': 0, 'KPOINT': [-1, 0, 0, 0], 'LTCTC': False, 'LTCTE': False, 'LTETE': False, 'LTRIPLET': False, 'LFXCEPS': False, 'LFXHEG': False, 'NATURALO': 2, 'LHOLEGF': False, 'L2ORDER': False, 'LDMP1': False, 'LMP2LT': False, 'LSMP2LT': False, 'LGWLF': False, 'ENCUTGW': -1.60000002, 'ENCUTGWSOFT': -1.60000002, 'ENCUTLF': -1.0, 'ESF_SPLINES': False, 'ESF_CONV': 0.01, 'ESF_NINTER': 15, 'LMAXMP2': -1, 'SCISSOR': 0.0, 'NOMEGA': 0, 'NOMEGAR': 0, 'NBANDSGW': -1, 'NBANDSO': -1, 'NBANDSV': -1, 'NELMGW': 1, 'NELMHF': 1, 'DIM': 3, 'IESPILON': 4, 'ANTIRES': 0, 'OMEGAMIN': -30.0, 'OMEGATL': -200.0, 'OMEGAGRID': 0, 'LSELFENERGY': False, 'LSPECTRAL': False, 'LSPECTRALGW': False, 'LSINGLES': False, 'LFERMIGW': False, 'ODDONLYGW': False, 'EVENONLYGW': False, 'NKREDLFX': 1, 'NKREDLFY': 1, 'NKREDLFZ': 1, 'MAXMEM': 2800, 'TELESCOPE': 0, 'NTAUPAR': -1, 'NOMEGAPAR': -1, 'DAMP_NEWTON': 0.80000001, 'LAMBDA': 1.0, 'OFIELD_KAPPA': 0.0, 'OFIELD_K': [0.0, 0.0, 0.0], 'OFIELD_Q6_NEAR': 0.0, 'OFIELD_Q6_FAR': 0.0, 'OFIELD_A': 0.0, 'KPOINTS_OPT_MODE': 1, 'LKPOINTS_OPT': False}, pseudo_potentials=Potcar(pot_type='PAW', functional='P_B_E', symbols=['PAW_PBE']), potcar_spec=[PotcarSpec(titel='PAW_PBE Si 05Jan2001', hash='c27340a9c98542122fbad458bbb5d441', summary_stats={'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}})], xc_override='PE', is_lasph=True, is_hubbard=False, hubbards={}, magnetic_moments=[1.0, 1.0]), output=OutputDoc(structure=Structure Summary
  Lattice
      abc : 3.073797486206506 3.073797486206506 3.0737974862065056
   angles : 90.0002223540951 90.0002223540951 90.0002223540951
   volume : 29.041948653852877
        A : 3.073797486194932 -5.9644194342e-06 -5.9644194342e-06
        B : -5.9644194342e-06 3.073797486194932 -5.9644194343e-06
        C : -5.9644194342e-06 -5.9644194343e-06 3.073797486194932
      pbc : True True True
  PeriodicSite: Si (2.69, 2.69, 2.69) [0.8753, 0.8753, 0.8753]
  PeriodicSite: Si (1.152, 1.152, 1.152) [0.3747, 0.3747, 0.3747], density=3.21170390533055, energy=-9.87829467, forces=[[-0.00314573, -0.00314573, -0.00314573], [0.00314573, 0.00314573, 0.00314573]], stress=[[0.31212146, 0.03222228, 0.03222228], [0.03222228, 0.31212146, 0.03222228], [0.03222228, 0.03222228, 0.31212146]], energy_per_atom=-4.939147335, bandgap=0.0), included_objects=None, vasp_objects={}, entry=None ComputedEntry - Si2          (Si)
  Energy (Uncorrected)     = -9.8783   eV (-4.9391  eV/atom)
  Correction               = 0.0000    eV (0.0000   eV/atom)
  Energy (Final)           = -9.8783   eV (-4.9391  eV/atom)
  Energy Adjustments:
    None
  Parameters:
    potcar_spec            = [{'titel': 'PAW_PBE Si 05Jan2001', 'hash': 'c27340a9c98542122fbad458bbb5d441', 'summary_stats': {'keywords': {'header': ['copyr', 'dexc', 'eatom', 'eaug', 'enmax', 'enmin', 'icore', 'iunscr', 'lcor', 'lexch', 'lpaw', 'lultra', 'ndata', 'orbitaldescriptions', 'orbitals', 'pomass', 'raug', 'rcore', 'rdep', 'rdept', 'rmax', 'rpacor', 'rrkj', 'rwigs', 'sha256', 'step', 'titel', 'vrhfin', 'zval', 'nentries'], 'data': ['localpart', 'gradientcorrectionsusedforxc', 'corecharge-density(partial)', 'kineticenergydensity(partial)', 'atomicpseudocharge-density', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'nonlocalpart', 'reciprocalspacepart', 'realspacepart', 'reciprocalspacepart', 'realspacepart', 'pawradialsets', '(5e20.12)', 'augmentationcharges(nonsperical)', 'uccopanciesinatom', 'grid', 'aepotential', 'corecharge-density', 'kineticenergy-density', 'mkineticenergy-densitypseudized', 'localpseudopotentialcore', 'pspotentialvalenceonly', 'corecharge-density(pseudized)', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'pseudowavefunction', 'aewavefunction', 'endofdataset']}, 'stats': {'header': {'MEAN': 9.198469218699186, 'ABSMEAN': 9.198469218699186, 'VAR': 1790.7147656424072, 'MIN': 0.0, 'MAX': 322.069}, 'data': {'MEAN': 215.16613596661992, 'ABSMEAN': 237.9507629282115, 'VAR': 3381771.445249609, 'MIN': -872.57185, 'MAX': 24929.6947974}}}}]
    run_type               = PBE
    is_hubbard             = False
    hubbards               = {}
  Data:
    oxide_type             = None
    aspherical             = True
    last_updated           = 2024-06-25 09:07:00.091973, task_label='relax', author=None, icsd_id=None, transformations={}, additional_json={}, custodian=[CustodianDoc(corrections=[{'errors': ['Unconverged'], 'actions': [{'dict': 'INCAR', 'action': {'_set': {'IBRION': 1}}}, {'file': 'CONTCAR', 'action': {'_file_copy': {'dest': 'POSCAR'}}}], 'handler': {'@module': 'custodian.vasp.handlers', '@class': 'UnconvergedErrorHandler', '@version': '2024.4.18', 'output_filename': 'vasprun.xml'}}], job={'@module': 'custodian.vasp.jobs', '@class': 'VaspJob', '@version': '2024.4.18', 'vasp_cmd': ['mpirun', '-n', '16', 'vasp_std'], 'output_file': 'vasp.out', 'stderr_file': 'std_err.txt', 'suffix': '', 'final': True, 'backup': True, 'auto_npar': False, 'auto_gamma': True, 'settings_override': None, 'gamma_vasp_cmd': ['vasp_gam'], 'copy_magmom': False, 'auto_continue': False})], analysis=AnalysisDoc(delta_volume=-16.457344346147117, delta_volume_percent=-36.17054960864363, max_force=0.005448564186893644, warnings=['Volume change > 20.0%'], errors=[]), last_updated=None, include_structure=True, completed_at='2024-06-25 17:06:50.953578', run_stats={'standard': RunStatistics(average_memory=0.0, max_memory=169256.0, elapsed_time=11.132, system_time=0.46, user_time=10.431, total_time=10.89, cores=16), 'overall': RunStatistics(average_memory=0.0, max_memory=169256.0, elapsed_time=11.132, system_time=0.46, user_time=10.431, total_time=10.89, cores=16)}), detour=None, addition=None, replace=None, stored_data={'custodian': [CustodianDoc(corrections=[{'errors': ['Unconverged'], 'actions': [{'dict': 'INCAR', 'action': {'_set': {'IBRION': 1}}}, {'file': 'CONTCAR', 'action': {'_file_copy': {'dest': 'POSCAR'}}}], 'handler': {'@module': 'custodian.vasp.handlers', '@class': 'UnconvergedErrorHandler', '@version': '2024.4.18', 'output_filename': 'vasprun.xml'}}], job={'@module': 'custodian.vasp.jobs', '@class': 'VaspJob', '@version': '2024.4.18', 'vasp_cmd': ['mpirun', '-n', '16', 'vasp_std'], 'output_file': 'vasp.out', 'stderr_file': 'std_err.txt', 'suffix': '', 'final': True, 'backup': True, 'auto_npar': False, 'auto_gamma': True, 'settings_override': None, 'gamma_vasp_cmd': ['vasp_gam'], 'copy_magmom': False, 'auto_continue': False})]}, stop_children=False, stop_jobflow=False)}}

In [2]:

@hongyi-zhao
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hongyi-zhao commented Jun 25, 2024 •
edited
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A very interesting thing in this case is that: even if I set the create_folders=False, the job still will run successfully with all the input and output files populated in the same directory of the current directory (when running in ipython) or this python script itself:

from atomate2.vasp.jobs.core import RelaxMaker
from pymatgen.core import Structure
from jobflow import run_locally

# Example structure (you can replace this with your actual structure)
structure = Structure(
    lattice=[[3.57, 0, 0], [0, 3.57, 0], [0, 0, 3.57]],
    species=["Si", "Si"],
    coords=[[0, 0, 0], [0.25, 0.25, 0.25]]
)

# Initialize the relax maker to use the default input set generator
relax_maker = RelaxMaker()

# Create a job using the default maker
relax_job = relax_maker.make(structure)

# Define user custom INCAR settings
user_incar_settings = {
    'ALGO': 'N',
    'GGA': 'pe',
    "ISPIN": 1,
}

# Define user POTCAR functional
user_potcar_functional = "PBE_64"

# Modify the job after it has been made using .maker.input_set_generator
relax_job.maker.input_set_generator.user_incar_settings.update(user_incar_settings)
#or
# relax_job.maker.input_set_generator.user_incar_settings = user_incar_settings
relax_job.maker.input_set_generator.potcar_functional = user_potcar_functional

# Print the updated INCAR settings and POTCAR functional to verify the changes
print("Updated INCAR settings:", relax_job.maker.input_set_generator.user_incar_settings)
print("Updated POTCAR functional:", relax_job.maker.input_set_generator.potcar_functional)
run_locally(relax_job, create_folders=False)

@JaGeo
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JaGeo commented Jun 25, 2024

A very interesting thing in this case is that: even if I set the create_folders=False, the job still will run successfully with all the input and output files populated in the same directory of the current directory (when running in ipython) or this python script itself:

from atomate2.vasp.jobs.core import RelaxMaker
from pymatgen.core import Structure
from jobflow import run_locally

# Example structure (you can replace this with your actual structure)
structure = Structure(
    lattice=[[3.57, 0, 0], [0, 3.57, 0], [0, 0, 3.57]],
    species=["Si", "Si"],
    coords=[[0, 0, 0], [0.25, 0.25, 0.25]]
)

# Initialize the relax maker to use the default input set generator
relax_maker = RelaxMaker()

# Create a job using the default maker
relax_job = relax_maker.make(structure)

# Define user custom INCAR settings
user_incar_settings = {
    'ALGO': 'N',
    'GGA': 'pe',
    "ISPIN": 1,
}

# Define user POTCAR functional
user_potcar_functional = "PBE_64"

# Modify the job after it has been made using .maker.input_set_generator
relax_job.maker.input_set_generator.user_incar_settings.update(user_incar_settings)
relax_job.maker.input_set_generator.potcar_functional = user_potcar_functional

# Print the updated INCAR settings and POTCAR functional to verify the changes
print("Updated INCAR settings:", relax_job.maker.input_set_generator.user_incar_settings)
print("Updated POTCAR functional:", relax_job.maker.input_set_generator.potcar_functional)
run_locally(relax_job, create_folders=False)

Yeah. There is no restriction on the execution here. However, in the case of VASP runs, this might get messy

@hongyi-zhao
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hongyi-zhao commented Jun 26, 2024 •
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Yeah. There is no restriction on the execution here.

Got it: In this method #895 (comment), if I run the job directly under the $HOME directory, which is not empty directory, the error will occur as before, but if I run it in a manually pre-created empty directory, aka, test here, the error will disappear, as shown below:

This is the python script to run the testing job:

werner@x13dai-t:~$ cat RelaxSetGenerator_create_folders_False.py 
from atomate2.vasp.sets.core import RelaxSetGenerator
from atomate2.vasp.jobs.core import RelaxMaker
from pymatgen.core import Structure
from jobflow import run_locally

# Define silicon structure
structure = Structure(
    lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
    species=["Si", "Si"],
    coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
)

# Define user custom INCAR settings
user_incar_settings = {
    'ALGO': 'N',
    'GGA': 'pe',
    "ISPIN": 1,
}

user_potcar_functional = "PBE_64"

input_set = RelaxSetGenerator(user_potcar_functional=user_potcar_functional, user_incar_settings=user_incar_settings)

# Create RelaxMaker object
custom_maker = RelaxMaker(input_set_generator=input_set)

# Create job
custom_job = custom_maker.make(structure)

# Run job
run_locally(custom_job, create_folders=False)

Below are the steps to do the test and the observed results:

werner@x13dai-t:~$ mkdir test && cd $_
werner@x13dai-t:~/test$ pyenv shell datasci 
(datasci) werner@x13dai-t:~/test$ module load vasp
Loads the hdf5/1.14.3-oneapi.2023.2.0 environment.
Loads the wannier90/develop-serial-oneapi.2023.2.0 environment.
Loads the dftd4/main-oneapi.2023.2.0 environment.
Loads the vasp/6.4.3-oneapi-oneapi.2023.2.0 environment.
(datasci) werner@x13dai-t:~/test$ python ../RelaxSetGenerator_create_folders_False.py 
/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/sets/base.py:348: BadInputSetWarning: Overriding the POTCAR functional is generally not recommended as it can significantly affect the results of calculations and compatibility with other calculations done with the same input set. Note that some POTCAR symbols specified in the configuration file may not be available in the selected functional.
  warnings.warn(
2024-06-26 10:32:05,741 INFO Started executing jobs locally
2024-06-26 10:32:05,748 INFO Starting job - relax (fda94ae8-540f-4a52-82db-c470b775c929)
2024-06-26 10:32:16,410 INFO Finished job - relax (fda94ae8-540f-4a52-82db-c470b775c929)
2024-06-26 10:32:16,411 WARNING Response.stored_data is not supported with local manager.
2024-06-26 10:32:16,411 INFO Finished executing jobs locally
(datasci) werner@x13dai-t:~/test$ ls
AECCAR0  CHGCAR          EIGENVAL    KPOINTS       OUTCAR       POTCAR       std_err.txt  WAVECAR
AECCAR1  CONTCAR         IBZKPT      KPOINTS.orig  PCDAT        POTCAR.orig  vasp.out     XDATCAR
AECCAR2  custodian.json  INCAR       LOCPOT        POSCAR       PROCAR       vaspout.h5
CHG      DOSCAR          INCAR.orig  OSZICAR       POSCAR.orig  REPORT       vasprun.xml
(datasci) werner@x13dai-t:~/test$ cd ..
(datasci) werner@x13dai-t:~$ python RelaxSetGenerator_create_folders_False.py 
/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/sets/base.py:348: BadInputSetWarning: Overriding the POTCAR functional is generally not recommended as it can significantly affect the results of calculations and compatibility with other calculations done with the same input set. Note that some POTCAR symbols specified in the configuration file may not be available in the selected functional.
  warnings.warn(
2024-06-26 10:32:36,880 INFO Started executing jobs locally
2024-06-26 10:32:36,888 INFO Starting job - relax (b08a9cd9-955b-4b29-a46e-c976d96f6480)
2024-06-26 10:32:38,312 INFO relax failed with exception:
Traceback (most recent call last):
  File "/home/werner/.pyenv/versions/datasci/lib/python3.11/site-packages/jobflow/managers/local.py", line 114, in _run_job
    response = job.run(store=store)
               ^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/datasci/lib/python3.11/site-packages/jobflow/core/job.py", line 583, in run
    response = function(*self.function_args, **self.function_kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/jobs/base.py", line 226, in make
    run_vasp(**self.run_vasp_kwargs)
  File "/home/werner/Public/repo/github.com/materialsproject/atomate2.git/src/atomate2/vasp/run.py", line 167, in run_vasp
    custodian_manager.run()
  File "/home/werner/.pyenv/versions/datasci/lib/python3.11/site-packages/custodian/custodian.py", line 385, in run
    self._run_job(job_n, job)
  File "/home/werner/.pyenv/versions/datasci/lib/python3.11/site-packages/custodian/custodian.py", line 448, in _run_job
    job.setup(self.directory)
  File "/home/werner/.pyenv/versions/datasci/lib/python3.11/site-packages/custodian/vasp/jobs.py", line 174, in setup
    decompress_dir(directory)
  File "/home/werner/.pyenv/versions/datasci/lib/python3.11/site-packages/monty/shutil.py", line 176, in decompress_dir
    decompress_file(Path(parent, f))
  File "/home/werner/.pyenv/versions/datasci/lib/python3.11/site-packages/monty/shutil.py", line 158, in decompress_file
    f_out.writelines(f_in)
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 399, in readline
    return self._buffer.readline(size)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/_compression.py", line 68, in readinto
    data = self.read(len(byte_view))
           ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 499, in read
    if not self._read_gzip_header():
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 468, in _read_gzip_header
    last_mtime = _read_gzip_header(self._fp)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/werner/.pyenv/versions/3.11.1/lib/python3.11/gzip.py", line 428, in _read_gzip_header
    raise BadGzipFile('Not a gzipped file (%r)' % magic)
gzip.BadGzipFile: Not a gzipped file (b'ZF')

2024-06-26 10:32:38,312 INFO Finished executing jobs locally

RelaxSetGenerator_create_folders_False.py.zip

However, in the case of VASP runs, this might get messy

Yes.

To summary:

  1. In this method: Issue with maker Attribute Revision in atomate2 #895 (comment), if create_folders=False is set, it mandates running in an empty directory created by the user, otherwise, the error seen before will be triggered.
  2. In this method: Issue with maker Attribute Revision in atomate2 #895 (comment), if create_folders=False is set, it will run in the current directory, regardless of whether it is empty or not.

Therefore, it can be seen that the conditions for different execution methods corresponding to create_folders=False are different. This should be an area for improvement. For example, a good approach would be to require all methods to run in a newly created empty directory.

Regards,
Zhao

@hongyi-zhao hongyi-zhao reopened this Jun 26, 2024
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@hongyi-zhao @JaGeo @QuantumChemist