RawElectronicData#
- pydantic model atomate2.vasp.schemas.elph.RawElectronicData[source]#
Raw data used to fit electron-phonon renormalisation.
- 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_structure: Structure = None#
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