PolarizationDocument

pydantic model atomate2.vasp.schemas.ferroelectric.PolarizationDocument

Symmetry data set for materials documents.

field pretty_formula: str = None

Cleaned representation of the formula

field task_label_order: list[str] = None

Task labels in order from nonpolar to polar

field polarization_change: list[float] = None

The polarization vector

field polarization_change_norm: float = None

The norm of the polarization vector

field same_branch_polarization: dict = None

Polarization vectors in the same branch

field raw_electron_polarization: dict = None

Electronic contribution to the polarization

field raw_ion_polarization: dict = None

Ionic contribution to the polarization

field polarization_quanta: dict = None

Quanta of polarization for each structure and direction

field zval_dict: dict = None

Charge of the atoms as in pseudopotentials

field energies: list[float] = None

Total energy of each structure

field energies_per_atom: list[float] = None

field structures: list[Structure] = None

All the interpolated structures

field polarization_max_spline_jumps: list[float] | None = None

Maximum jump of the spline that interpolate the polarization branch

field energy_per_atom_max_spline_jumps: float | None = None

Maximum jump of the spline that interpolate the energy per atom profile

field uuids: list[str] = None

The uuids of the polarization jobs.

field job_dirs: list[str] = None

The directories where the polarization jobs were run.

classmethod from_pol_output(p_elecs, p_ions, structures, energies, energies_per_atom, zval_dict, tasks, job_dirs, uuids)

Generate a PolarizationDocument from output of lcalcpol calculations.

Parameters:

• p_elecs (List[float]) – Electronic dipoles

• p_ions (List[float]) – Ionic dipoles

• structures (List[Structure]) – Structures in the order nonpolar, interpolated, polar

• energies (List[float]) – total energy for each calculation

• energies_per_atom (List[float]) – Total energy per atom for each calculation

• zval_dict (Dict) – zvals from pseudopotentials

• tasks (List[str]) – Labels of each polarization task calculation

• job_dirs (List[str]) – The directories where the polarization jobs were run

• uuids (List[str]) – The uuids of the polarization jobs

Return type:

Self