HSEChargeStateRelaxSetGenerator¶
- class atomate2.vasp.sets.defect.HSEChargeStateRelaxSetGenerator(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_kspacing=False, auto_metal_kpoints=True, constrain_total_magmom=False, validate_magmom=True, use_structure_charge=True, sort_structure=True, force_gamma=True, symprec=0.1, vdw=None, config_dict=<factory>, inherit_incar=None)[source]¶
Bases:
VaspInputGenerator
Generator for atomic-only relaxation for defect supercell calculations.
Since the defect cells are assumed to be large, we will use only a single k-point.
- 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)
inherit_incar (bool)