MPMetaGGARelaxSetGenerator

class atomate2.vasp.sets.mp.MPMetaGGARelaxSetGenerator(structure=<property object>, config_dict=<factory>, files_to_transfer=<factory>, user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, constrain_total_magmom=False, sort_structure=True, user_potcar_functional='PBE_54', force_gamma=False, reduce_structure=None, vdw=None, use_structure_charge=False, standardize=False, sym_prec=0.1, international_monoclinic=True, validate_magmom=True, inherit_incar=False, auto_kspacing=True, auto_ismear=False, auto_ispin=False, auto_lreal=False, auto_metal_kpoints=False, bandgap_tol=0.0001, bandgap=None, prev_incar=None, prev_kpoints=None, _valid_potcars=('PBE_52', 'PBE_54', 'PBE_64'), symprec=None)[source]

Bases: MPScanRelaxSet

Class to generate MP-compatible VASP metaGGA relaxation input sets.

Parameters:

  • config_dict (dict) – The config dict.

  • bandgap_tol (float) – Tolerance for metallic bandgap. If bandgap < bandgap_tol, KSPACING will be 0.22, otherwise it will increase with bandgap up to a max of 0.44.

  • structure (Structure | None)

  • files_to_transfer (dict)

  • user_incar_settings (dict)

  • user_kpoints_settings (dict)

  • user_potcar_settings (dict)

  • constrain_total_magmom (bool)

  • sort_structure (bool)

  • user_potcar_functional (UserPotcarFunctional)

  • force_gamma (bool)

  • reduce_structure (Literal['niggli', 'LLL'] | None)

  • vdw (str | None)

  • use_structure_charge (bool)

  • standardize (bool)

  • sym_prec (float)

  • international_monoclinic (bool)

  • validate_magmom (bool)

  • inherit_incar (bool | None)

  • auto_kspacing (bool)

  • auto_ismear (bool)

  • auto_ispin (bool)

  • auto_lreal (bool)

  • auto_metal_kpoints (bool)

  • bandgap (float | None)

  • prev_incar (str | dict | None)

  • prev_kpoints (str | Kpoints | None)

  • _valid_potcars (Sequence[str] | None)

  • symprec (float | None)

property incar_updates: dict

Get updates to the INCAR for this calculation type.

Returns:

A dictionary of updates to apply.

Return type:

dict