LobsterTightStaticSetGenerator

class atomate2.vasp.sets.core.LobsterTightStaticSetGenerator(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=False, 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'), isym=0, ismear=-5, reciprocal_density=400, address_basis_file=None, user_supplied_basis=None)[source]

Bases: LobsterSet

Class to generate well-converged statics for LOBSTER analysis.

Parameters:

  • structure (Structure) – input structure.

  • isym (int) – ISYM entry for INCAR, only isym=-1 and isym=0 are allowed

  • ismear (int) – ISMEAR entry for INCAR, only ismear=-5 and ismear=0 are allowed

  • reciprocal_density (int) – Density of k-mesh by reciprocal volume

  • user_supplied_basis (dict) – dict including basis functions for all elements in structure, e.g. {“Fe”: “3d 3p 4s”, “O”: “2s 2p”}; if not supplied, a standard basis is used

  • address_basis_file (str) – address to a file similar to “BASIS_PBE_54_standard.yaml” in pymatgen.io.lobster.lobster_basis

  • user_potcar_settings (dict) – dict including potcar settings for all elements in structure, e.g. {“Fe”: “Fe_pv”, “O”: “O”}; if not supplied, a standard basis is used.

  • **kwargs (Other kwargs supported by VaspInputSet.)

  • config_dict (dict)

  • files_to_transfer (dict)

  • user_incar_settings (dict)

  • user_kpoints_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 | list[str])

  • auto_kspacing (bool)

  • auto_ismear (bool)

  • auto_ispin (bool)

  • auto_lreal (bool)

  • auto_metal_kpoints (bool)

  • bandgap_tol (float)

  • bandgap (float | None)

  • prev_incar (str | dict | None)

  • prev_kpoints (str | Kpoints | None)

  • _valid_potcars (Sequence[str] | None)

property incar_updates: dict[str, Any]

Get updates to the INCAR for a molecular dynamics job.

Returns:

A dictionary of updates to apply.

Return type:

dict