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(mode, atoms=None, directory=None, kpts=None, encut_scale_factor=1.3, setups='recommended', xc='pbesol', **args)

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

Parameters:

  • mode (string) – “relax”, “relax-full”, “relax-freeze”, “force”, “nac”, or “md”

  • 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 =)

  • >>>

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

  • format='vasp')

  • 'force' (>>> #mode =)

  • >>>

  • get_vasp_calculator( (>>> calc =) – mode, directory=’./out’, kpts=[10,10,10])

  • 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)