auto_kappa.calculators.vasp module

auto_kappa.calculators.vasp.backup_vasp(directory, filenames={'CONTCAR', 'INCAR', 'KPOINTS', 'OSZICAR', 'OUTCAR', 'POSCAR', 'std_err.txt', 'vasp.out', 'vasprun.xml'}, prefix='error', delete_files=False)

Backup files to a tar.gz file. Used, for example, in backing up the files of an errored run before performing corrections.

This module is originally in custodian.utils.

Parameters:

• filenames ([str]) – List of files to backup. Supports wildcards, e.g., ..

• prefix (str) – prefix to the files. Defaults to error, which means a series of error.1.tar.gz, error.2.tar.gz, … will be generated.

auto_kappa.calculators.vasp.get_enmax(ppp_list)

Parameters:

ppp_list (list of string) – ppp_list[*] is a POTCAR file

Return type:

Maximum value of ENMAX

auto_kappa.calculators.vasp.get_vasp_calculator(vasp_params, atoms=None, directory=None, kpts=None, encut_scale_factor=1.3, setups={'W': '_sv', 'base': 'recommended'}, xc='pbesol', **args)

Get VASP parameters for the given mode. Parameters are similar to those used for phonondb.

Parameters:

• vasp_params (dict) – VASP parameters given as a dictionary e.g., {‘ediffg’: -1e-6, ‘ibrion’: 2, …}

• atoms (ASE Atoms object)

• directory (string) – output directory

• kpts (list of float, shape=(3))

• args (dict) – input parameters for VASP

• Use (How to)

• -----------

• get_vasp_calculator (>>> from auto_kappa.calculator import)

• ase.io.read('POSCAR.primitive' (>>> atoms =)

• format='vasp')

• 'relax' (>>> mode =)

• {'ediffg' (>>> vasp_params =)

• get_vasp_calculator(directory='./out' (>>> calc =)

• kpts=[10

• 10

• 10]

• vasp_params=vasp_params)

• vasp" (>>> calc.command = "mpirun -n 2)

• calc.write_input(structure) (>>>)

auto_kappa.calculators.vasp.run_vasp(calc, atoms, method='custodian', max_errors=10)

Run a VASP job

Parameters:

• calc (ASE VASP calculator)

• atoms (ASE Atoms obj)

• method (string) – “ase” or “custodian”

• max_errors (int) – parameter for “custodian”

auto_kappa.calculators.vasp.run_vasp_with_custodian(calc, atoms, max_errors=10)

Run a VASP job with Custodian

Parameters:

• calc (ASE calculator)

• atoms (ASE Atoms obj)