TightRelaxSetGenerator

class atomate2.vasp.sets.core.TightRelaxSetGenerator(user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, user_potcar_functional=None, auto_ismear=True, auto_ispin=False, auto_lreal=False, auto_metal_kpoints=True, constrain_total_magmom=False, validate_magmom=True, use_structure_charge=False, sort_structure=True, force_gamma=True, symprec=0.1, vdw=None, config_dict=<factory>)

Bases: VaspInputGenerator

Class to generate tight VASP relaxation input sets.

Parameters:

• user_incar_settings (dict) –

• user_kpoints_settings (dict | Kpoints) –

• user_potcar_settings (dict) –

• user_potcar_functional (str) –

• auto_ismear (bool) –

• auto_ispin (bool) –

• auto_lreal (bool) –

• auto_metal_kpoints (bool) –

• constrain_total_magmom (bool) –

• validate_magmom (bool) –

• use_structure_charge (bool) –

• sort_structure (bool) –

• force_gamma (bool) –

• symprec (float) –

• vdw (str) –

• config_dict (dict) –

get_incar_updates(structure, prev_incar=None, bandgap=None, vasprun=None, outcar=None)

Get updates to the INCAR for a tight relaxation job.

Parameters:

• structure (Structure) – A structure.

• prev_incar (dict) – An incar from a previous calculation.

• bandgap (float) – The band gap.

• vasprun (Vasprun) – A vasprun from a previous calculation.

• outcar (Outcar) – An outcar from a previous calculation.

Returns:

A dictionary of updates to apply.

Return type:

dict