MPGGARelaxSetGenerator#

class atomate2.vasp.sets.mp.MPGGARelaxSetGenerator(user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, user_potcar_functional=None, auto_ismear=False, auto_ispin=False, auto_lreal=False, auto_kspacing=True, 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>, inherit_incar=False)[source]#

Bases: RelaxSetGenerator

Class to generate MP-compatible VASP GGA 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_kspacing (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) –

  • inherit_incar (bool | None) –