ElectronPhononSetGenerator#
- class atomate2.vasp.sets.core.ElectronPhononSetGenerator(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>, temperatures=(0, 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000), reciprocal_density=64)[source]#
Bases:
VaspInputGenerator
Class to generate VASP electron phonon input sets.
Note
Requires VASP 6.0 and higher. See https://www.vasp.at/wiki/index.php/Electron- phonon_interactions_from_Monte-Carlo_sampling for more details.
- Parameters:
temperatures (list of float) – The temperatures for which the electron-phonon interactions are evaluated.
reciprocal_density (float) – Density of k-mesh by reciprocal volume.
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)[source]#
Get updates to the INCAR for a static VASP job.
- Parameters:
- Returns:
A dictionary of updates to apply.
- Return type:
- 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: