PhononQHADoc

pydantic model atomate2.common.schemas.qha.PhononQHADoc

Collection of all data produced by the qha workflow.

field structure: Structure | None = None

Structure of Materials Project.

field temperatures: list[float] | None = None

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

field bulk_modulus: float | None = None

Bulk modulus in GPa computed without phonon contribution.

field thermal_expansion: list[float] | None = None

Thermal expansion coefficients at temperatures.Shape=(temperatures, ).

field helmholtz_volume: list[list[float]] | None = None

Free energies at temperatures and volumes.shape (temperatures, volumes)

field volume_temperature: list[float] | None = None

Volumes in Angstrom^3 at temperatures.Shape: (temperatures, )

field gibbs_temperature: list[float] | None = None

Gibbs free energies in eV at temperatures.Shape: (temperatures, )

field bulk_modulus_temperature: list[float] | None = None

Bulk modulus in GPa at temperature.Shape: (temperatures, )

field heat_capacity_p_numerical: list[float] | None = None

Heat capacities in J/K/mol at constant pressure at temperatures.Shape: (temperatures, )

field gruneisen_temperature: list[float] | None = None

Gruneisen parameters at temperatures.Shape: (temperatures, )

field pressure: float | None = None

Pressure in GPA at which Gibb’s energy was computed

field t_max: float | None = None

Maximum temperature in K up to which free energy volume curves are evaluated

field volumes: list[float] | None = None

Volumes in Angstrom^3.

field free_energies: list[list[float]] | None = None

List of free energies in J/mol for per formula unit. Shape: (temperatuers, volumes)

field heat_capacities: list[list[float]] | None = None

List of heat capacities in J/K/mol per formula unit. Shape: (temperatuers, volumes)

field entropies: list[list[float]] | None = None

List of entropies in J/(K*mol) per formula unit. Shape: (temperatuers, volumes)

field formula_units: int | None = None

Formula units

classmethod from_phonon_runs(structure, volumes, temperatures, electronic_energies, free_energies, heat_capacities, entropies, t_max=None, pressure=None, formula_units=None, eos_type='vinet', **kwargs)

Generate qha results.

Parameters:

• structure (Structure object)

• volumes (list of floats)

• temperatures (list of floats)

• electronic_energies (list of list of floats)

• free_energies (list of list of floats)

• heat_capacities (list of list of floats)

• entropies (list of list of floats)

• t_max (float)

• pressure (float)

• eos_type (string) – determines eos type used for the fit

• kwargs (dict) – Additional keywords to pass to this method

• formula_units (int | None)

Return type:

.PhononQHADoc