NonSCFSetGenerator#
- class atomate2.vasp.sets.core.NonSCFSetGenerator(user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, user_potcar_functional=None, auto_ismear=True, auto_ispin=True, 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>, 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
.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_kpoints_updates(structure, prev_incar=None, bandgap=0.0, vasprun=None, outcar=None)[source]#
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.
- Parameters:
- Returns:
A dictionary of updates to apply to the KPOINTS config.
- Return type: