OutputDoc

pydantic model atomate2.aims.schemas.task.OutputDoc[source]

Summary of the outputs for an FHI-aims calculation.

Parameters:

  • structure (Structure or Molecule) – The final pymatgen Structure or Molecule of the final system

  • trajectory (List[Structure or Molecule]) – The trajectory of output structures

  • energy (float) – The final total DFT energy for the last calculation

  • energy_per_atom (float) – The final DFT energy per atom for the last calculation

  • bandgap (float) – The DFT bandgap for the last calculation

  • cbm (float) – CBM for this calculation

  • vbm (float) – VBM for this calculation

  • forces (List[Vector3D]) – Forces on atoms from the last calculation

  • stress (Matrix3D) – Stress on the unit cell from the last calculation

  • all_forces (List[List[Vector3D]]) – Forces on atoms from all calculations.

field structure: Structure | Molecule = None

The output structure object

field trajectory: Sequence[Structure | Molecule] = None

The trajectory of output structures

field energy: float = None

The final total DFT energy for the last calculation

field energy_per_atom: float = None

The final DFT energy per atom for the last calculation

field bandgap: float | None = None

The DFT bandgap for the last calculation

field cbm: float | None = None

CBM for this calculation

field vbm: float | None = None

VBM for this calculation

field forces: list[Vector3D] | None = None

Forces on atoms from the last calculation

field stress: Matrix3D | None = None

Stress on the unit cell from the last calculation

field all_forces: list[list[Vector3D]] | None = None

Forces on atoms from all calculations.

classmethod from_aims_calc_doc(calc_doc)[source]

Create a summary from an aims CalculationDocument.

Parameters:

calc_doc (.Calculation) – An FHI-aims calculation document.

Returns:

The calculation output summary.

Return type:

.OutputDoc