MagneticOrderingRelaxation¶
- pydantic model atomate2.common.schemas.magnetism.MagneticOrderingRelaxation[source]¶
Defines the relaxation information for a magnetic ordering calculation.
This is embedded within the MagneticOrderingOutput.
- field input: MagneticOrderingInput | None = None¶
Input ordering information.
- field ordering_changed: bool | None = None¶
Specifies whether or not the magnetic ordering changed during the calculation.
- field total_magnetization: float | None = None¶
Total magnetization as a sum of individual atomic moments in the calculated unit cell.
- field total_magnetization_per_formula_unit: float | None = None¶
Total magnetization normalized to per formula unit.
- field total_magnetization_per_unit_volume: float | None = None¶
Total magnetiation normalized to per unit volume.
- classmethod from_structures_and_energies(input_structure, output_structure, output_energy, uuid=None, dir_name=None)[source]¶
Construct a relaxation output doc from structures and energies.
- Parameters:
- Return type:
- classmethod from_task_document(task_document, uuid=None)[source]¶
Construct a MagneticOrderingRelaxation from a task document.
This does not include the uuid, which must be provided separately.
Warning
Currently, the TaskDoc defined in emmet is VASP-specific. Ensure that the TaskDoc provided contains an InputDoc with a magnetic moments field.
- Parameters:
task_document (TaskDoc)
uuid (str | None)
- Return type: