MagneticOrderingOutput

pydantic model atomate2.common.schemas.magnetism.MagneticOrderingOutput[source]

Defines the output for a static magnetic ordering calculation.

This is used within the construction of the MagneticOrderingDocument. If a relaxation was performed, this information will be stored within the relax_output field.

field uuid: str | None = None

Unique ID of the calculation.

field dir_name: str | None = None

Directory of the calculation.

field input: MagneticOrderingInput | None = None

Input ordering information.

field structure: Structure | None = None

Final structure from the calculation.

field ordering: Ordering | None = None

The magnetic ordering of the output structure, as defined in pymatgen.analysis.magnetism.analyzer.

field magmoms: list[float] | None = None

Magnetic moments of the structure.

field symmetry: str | None = None

Detected space group symbol.

field energy: float | None = None

Final energy result from the calculation.

field energy_per_atom: float | None = None

Final energy per atom.

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 magnetization normalized to per unit volume.

field ordering_changed: bool | None = None

Specifies whether or not the magnetic ordering changed during the calculation.

field symmetry_changed: bool | None = None

Specifies whether or not the symmetry changed during the calculation.

field energy_above_ground_state_per_atom: float | None = None

Energy per atom above the calculated ground state ordering.

field relax_output: MagneticOrderingRelaxation | None = None

Relaxation output, if relaxation performed.

field energy_diff_relax_static: float | None = None

Difference in energy between relaxation and final static calculation, if relaxation performed (useful for benchmarking). Specifically, this is calculated as energy[static] - energy[relax].

classmethod from_structures_and_energies(input_structure, output_structure, output_energy, relax_output=None, uuid=None, dir_name=None, ground_state_energy_per_atom=None)[source]

Construct a MagneticOrderingOutput doc from structures and energies.

Parameters:

  • input_structure (Structure)

  • output_structure (Structure)

  • output_energy (float)

  • relax_output (MagneticOrderingRelaxation | None)

  • uuid (str | None)

  • dir_name (str | None)

  • ground_state_energy_per_atom (float | None)

Return type:

MagneticOrderingOutput

classmethod from_task_document(task_document, uuid=None, relax_output=None)[source]

Construct a MagneticOrderingOutput from a task document.

This does not include the uuid, which must be set 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:
Return type:

MagneticOrderingOutput