OutputSummary

pydantic model atomate2.cp2k.schemas.task.OutputSummary

Summary of the outputs for a CP2K calculation.

field structure: Structure | Molecule = None

The output structure object

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[Tuple[float, float, float]] = None

Forces on atoms from the last calculation

field stress: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] | None = None

Stress on the unit cell from the last calculation

classmethod from_cp2k_calc_doc(calc_doc)

Make a summary of CP2K calculation outputs from a CP2K calculation document.

Parameters:

calc_doc (Calculation) – A CP2K calculation document.

Returns:

The calculation output summary.

Return type:

OutputSummary