NonSCFSetGenerator

class atomate2.vasp.sets.core.NonSCFSetGenerator(structure=None, 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=None, force_gamma=True, 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=True, auto_ispin=True, auto_lreal=False, auto_metal_kpoints=True, bandgap_tol=0.0001, bandgap=None, prev_incar=None, prev_kpoints=None, _valid_potcars=None, mode='line', dedos=0.02, reciprocal_density=100, reciprocal_density_metal=400, line_density=20, optics=False, nbands_factor=1.2)[source]

Bases: VaspInputGenerator

Class to generate VASP non-self-consistent field input sets.

Parameters:

  • mode (str) – Type of band structure mode. Options are “line”, “uniform”, or “boltztrap”.

  • dedos (float) – Energy difference used to set NEDOS, based on the total energy range.

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

  • reciprocal_density_metal (float) – Density of k-mesh by reciprocal volume for use when the system is metallic and auto_metal_kpoints=True (the default).

  • line_density (float) – Line density for line mode band structure.

  • optics (bool) – Whether to add LOPTICS (used for calculating optical response).

  • nbands_factor (float) – Multiplicative factor for NBANDS when starting from a previous calculation. Choose a higher number if you are doing an LOPTICS calculation.

  • **kwargs – Other keyword arguments that will be passed to VaspInputGenerator.

  • structure (Structure | None)

  • config_dict (dict)

  • 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 | 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 kpoints_updates: dict | Kpoints

Get updates to the kpoints configuration for a non-self consistent VASP job.

Note, these updates will be ignored if the user has set user_kpoint_settings.

Returns:

A dictionary of updates to apply to the KPOINTS config.

Return type:

dict

property incar_updates: dict

Get updates to the INCAR for a non-self-consistent field VASP job.

Returns:

A dictionary of updates to apply.

Return type:

dict