MeshData

pydantic model atomate2.amset.schemas.MeshData

Definition of full AMSET mesh data.

field energies: Dict[str, List[List[float]]] = None

Band structure energies in eV on the irreducible mesh.

field kpoints: List[Tuple[float, float, float]] = None

K-points in fractional coordinates

field ir_kpoints: List[Tuple[float, float, float]] = None

Irreducible k-points in fractional coordinates

field ir_to_full_kpoint_mapping: List[int] = None

Mapping from irreducible to full k-points

field efermi: float = None

Intrinsic Fermi level from band structure

field vb_idx: Dict[str, int] = None

Index of highest valence band for each spin

field num_electrons: float = None

Number of electrons in the system

field velocities: Dict[str, List[List[Tuple[float, float, float]]]] = None

Band velocities for each irreducible k-point.

field scattering_rates: Dict[str, List[List[List[List[List[float]]]]]] = None

Scattering rates in s^-1, given as {spin: (nscattering_types, ndoping, ntemps, nbands, nkpoints)}

field fd_cutoffs: Tuple[List[List[float]], List[List[float]]] = None

Energy cutoffs within which the scattering rates are calculatedgiven as (min_cutoff, max_cutoff) where each cutoff is givenas (ndoping, ntemps)