ElectronPhononSetGenerator¶
- class atomate2.vasp.sets.core.ElectronPhononSetGenerator(structure=None, config_dict=<factory>, files_to_transfer=<factory>, user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, constrain_total_magmom=False, sort_structure=True, user_potcar_functional=None, force_gamma=True, reduce_structure=None, vdw=None, use_structure_charge=False, standardize=False, sym_prec=0.1, international_monoclinic=True, validate_magmom=True, inherit_incar=False, auto_kspacing=False, auto_ismear=True, auto_ispin=True, auto_lreal=False, auto_metal_kpoints=True, bandgap_tol=0.0001, bandgap=None, prev_incar=None, prev_kpoints=None, _valid_potcars=None, temperatures=(0, 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000), reciprocal_density=64)[source]¶
Bases:
VaspInputGeneratorClass 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.
structure (Structure | None)
config_dict (dict)
files_to_transfer (dict)
user_incar_settings (dict)
user_kpoints_settings (dict)
user_potcar_settings (dict)
constrain_total_magmom (bool)
sort_structure (bool)
user_potcar_functional (UserPotcarFunctional)
force_gamma (bool)
reduce_structure (Literal['niggli', 'LLL'] | None)
vdw (str | None)
use_structure_charge (bool)
standardize (bool)
sym_prec (float)
international_monoclinic (bool)
validate_magmom (bool)
auto_kspacing (bool)
auto_ismear (bool)
auto_ispin (bool)
auto_lreal (bool)
auto_metal_kpoints (bool)
bandgap_tol (float)
bandgap (float | None)
prev_kpoints (str | Kpoints | None)
_valid_potcars (Sequence[str] | None)