PhononBSDOSDoc

pydantic model atomate2.common.schemas.phonons.PhononBSDOSDoc

Collection of all data produced by the phonon workflow.

field structure: Structure | None = None

Structure of Materials Project.

field phonon_bandstructure: PhononBandStructureSymmLine | None = None

Phonon band structure object.

field phonon_dos: PhononDos | None = None

Phonon density of states object.

field free_energies: list[float] | None = None

vibrational part of the free energies in J/mol per formula unit for temperatures in temperature_list

field heat_capacities: list[float] | None = None

heat capacities in J/K/mol per formula unit for temperatures in temperature_list

field internal_energies: list[float] | None = None

internal energies in J/mol per formula unit for temperatures in temperature_list

field entropies: list[float] | None = None

entropies in J/(K*mol) per formula unitfor temperatures in temperature_list

field temperatures: list[int] | None = None

temperatures at which the vibrational part of the free energies and other properties have been computed

field total_dft_energy: float | None = 'total DFT energy per formula unit in eV'

field has_imaginary_modes: bool | None = None

if true, structure has imaginary modes

field force_constants: ForceConstants | None = None

Force constants between every pair of atoms in the structure

field born: list[Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]]] | None = None

born charges as computed from phonopy. Only for symmetrically different atoms

field epsilon_static: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] | None = None

The high-frequency dielectric constant

field supercell_matrix: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] = 'matrix describing the supercell'

field primitive_matrix: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] = 'matrix describing relationship to primitive cell'

field code: str = 'String describing the code for the computation'

field phonopy_settings: PhononComputationalSettings = 'Field including settings for Phonopy'

field thermal_displacement_data: ThermalDisplacementData | None = 'Includes all data of the computation of the thermal displacements'

field jobdirs: PhononJobDirs | None = 'Field including all relevant job directories'

field uuids: PhononUUIDs | None = 'Field including all relevant uuids'

classmethod from_forces_born(structure, supercell_matrix, displacement, sym_reduce, symprec, use_symmetrized_structure, kpath_scheme, code, displacement_data, total_dft_energy, epsilon_static=None, born=None, **kwargs)

Generate collection of phonon data.

Parameters:

• structure (Structure object) –

• supercell_matrix (numpy array describing the supercell) –

• displacement (float) – size of displacement in angstrom

• sym_reduce (bool) – if True, phonopy will use symmetry

• symprec (float) – precision to determine kpaths, primitive cells and symmetry in phonopy and pymatgen

• use_symmetrized_structure (str) – primitive, conventional or None

• kpath_scheme (str) – kpath scheme to generate phonon band structure

• code (str) – which code was used for computation

• displacement_data (dict[str, list]) – output of the displacement data

• total_dft_energy (float) – total energy in eV per cell

• epsilon_static (Matrix3D) – The high-frequency dielectric constant

• born (Matrix3D) – born charges

• **kwargs – additional arguments

Return type:

PhononBSDOSDoc

static get_kpath(structure, kpath_scheme, symprec, **kpath_kwargs)

Get high-symmetry points in k-space in phonopy format.

Parameters:

• structure (Structure Object) –

• kpath_scheme (str) – string describing kpath

• symprec (float) – precision for symmetry determination

• **kpath_kwargs – additional parameters that can be passed to this method as a dict

Return type:

tuple