RawElectronicData

pydantic model atomate2.vasp.schemas.elph.RawElectronicData

Raw data used to fit electron-phonon renormalisation.

field displacement_uuids: list[str] = None

UUIDs of the displacement band structure calculations

field displacement_dirs: list[str] = None

Directories of the displacement band structure calculations

field displacement_structures: list[Structure] = None

The electron-phonon displaced structures at each temperature

field displacement_cbms: list[list[float]] = None

Conduction band minima of the displaced structures, as anarray with the shape (ntemps, ncbms)

field displacement_vbms: list[list[float]] = None

Valence band maxima of the displaced structures, as anarray with the shape (ntemps, nvbms)

field bulk_uuid: str = None

UUID of the bulk (supercell) calculation

field bulk_dir: str = None

Directory of the bulk (supercell) calculation

field bulk_structure: Structure = None

The bulk (supercell) structure

field bulk_cbm: float = None

Conduction band minimum of the bulk (supercell) structure

field bulk_vbm: float = None

Valence band maximum of the bulk (supercell) structure

field bulk_vbm_band_indices: dict[str, list[int]] = None

Indices of bands that are degenerate at the valence band maximum (zero indexed) in the bulk (supercell) structure

field bulk_cbm_band_indices: dict[str, list[int]] = None

Indices of bands that are degenerate at the conduction band minimum (zero indexed) in the bulk (supercell) structure

field elph_uuid: str = None

UUID of the electron-phonon calculation that generated the displaced supercells

field elph_dir: str = None

Directory of the electron-phonon calculation that generated the displaced supercells