dfttk.vasp_input

Prepare VASP input files for a given POSCAR file. Follow the POTCAR setup for pymatgen: https://pymatgen.org/installation.html

For more information on available functionals, see https://github.com/materialsproject/pymatgen/blob/master/src/pymatgen/io/vasp/inputs.py#L2581

dfttk.vasp_input.base_set(path, material_type, encut=520, kppa=4000, magmom_fm=False, potcar_functional='PBE_54', incar_functional='PBE')[source]

Base settings for VASP input files.

Parameters:

  • path (str) – path to folder containing POSCAR file

  • material_type (str) – metal or non_metal

  • encut (int) – ENCUT value. Defaults to 520.

  • kppa (int) – k-point mesh per reciprocal atom. Defaults to 4000.

  • magmom_fm (bool) – include ferromagnetic MAGMOM in the INCAR file. Defaults to False.

  • potcar_functional (str) – type of POTCAR file. Defaults to “PBE_54”.

  • incar_functional (str) – GGA or METAGGA tag in the INCAR file. Defaults to “PBE”.

Returns:

INCAR settings

Return type:

dict

dfttk.vasp_input.volume_relax_set(path, material_type, encut=520, kppa=4000, magmom_fm=False, potcar_functional='PBE_54', incar_functional='PBE', other_settings={})[source]

Prepare VASP input files for volume relaxation.

Parameters:

  • path (str) – path to folder containing POSCAR file

  • material_type (str) – metal or non_metal

  • encut (int) – ENCUT value. Defaults to 520.

  • kppa (int) – k-point mesh per reciprocal atom. Defaults to 4000.

  • magmom_fm (bool) – include ferromagnetic MAGMOM in the INCAR file. Defaults to False.

  • potcar_functional (str) – type of POTCAR file. Defaults to “PBE_54”.

  • incar_functional (str) – GGA or METAGGA tag in the INCAR file. Defaults to “PBE”.

  • other_settings (dict) – include other INCAR tags. Defaults to {}.

Return type:

None

dfttk.vasp_input.conv_set(path, encut=520, kppa=4000, magmom_fm=False, potcar_functional='PBE_54', incar_functional='PBE', other_settings={})[source]

Prepare VASP input files for convergence tests.

Parameters:

  • path (str) – path to folder containing POSCAR file

  • encut (int) – ENCUT value. Defaults to 520.

  • kppa (int) – k-point mesh per reciprocal atom. Defaults to 4000.

  • magmom_fm (bool) – include ferromagnetic MAGMOM in the INCAR file. Defaults to False.

  • potcar_functional (str) – type of POTCAR file. Defaults to “PBE_54”.

  • incar_functional (str) – GGA or METAGGA tag in the INCAR file. Defaults to “PBE”.

  • other_settings (dict) – include other INCAR tags. Defaults to {}.

Return type:

None

dfttk.vasp_input.ev_curve_set(path, material_type, encut=520, kppa=4000, magmom_fm=False, potcar_functional='PBE_54', incar_functional='PBE', other_settings={})[source]

Prepare VASP input files for energy-volume curve calculations.

Parameters:

  • path (str) – path to folder containing POSCAR file

  • material_type (str) – metal or non_metal

  • encut (int) – ENCUT value. Defaults to 520.

  • kppa (int) – k-point mesh per reciprocal atom. Defaults to 4000.

  • magmom_fm (bool) – include ferromagnetic MAGMOM in the INCAR file. Defaults to False.

  • potcar_functional (str) – type of POTCAR file. Defaults to “PBE_54”.

  • incar_functional (str) – GGA or METAGGA tag in the INCAR file. Defaults to “PBE”.

  • other_settings (dict) – include other INCAR tags. Defaults to {}.

Return type:

None