PhononComputationalSettings

pydantic model atomate2.common.schemas.phonons.PhononComputationalSettings

Collection to store computational settings for the phonon computation.

field npoints_band: int = 'number of points for band structure computation'

field kpath_scheme: str = 'indicates the kpath scheme'

field kpoint_density_dos: int = 'number of points for computation of free energies and densities of states'