CalculationOutput

pydantic model atomate2.cp2k.schemas.calculation.CalculationOutput

Document defining CP2K calculation outputs.

field energy: float = None

The final total DFT energy for the calculation

field energy_per_atom: float = None

The final DFT energy per atom for the calculation

field structure: Structure | Molecule = None

The final structure/molecule from the calculation

field efermi: float | None = None

The Fermi level from the calculation in eV

field is_metal: bool = None

Whether the system is metallic

field bandgap: float | None = None

The band gap from the calculation in eV

field v_hartree: dict[int, list[float]] | None = None

Plane averaged electrostatic potential

field cbm: float | None = None

The conduction band minimum in eV (if system is not metallic)

field vbm: float | None = None

The valence band maximum in eV (if system is not metallic)

field ionic_steps: list[dict[str, Any]] = None

Energy, forces, and structure for each ionic step

field locpot: dict[int, list[float]] | None = None

Average of the local potential along the crystal axes

field run_stats: RunStatistics = None

Summary of runtime statistics for this calculation

field scf: list | None = None

SCF optimization steps

classmethod from_cp2k_output(output, v_hartree=None, store_trajectory=False, store_scf=False)

Create a CP2K output document from CP2K outputs.

Parameters:

• output (Cp2kOutput) – A Cp2kOutput object.

• v_hartree (VolumetricData | None) – A VolumetricData object for the V_HARTREE data

• store_trajectory (bool)

• store_scf (bool)

Return type:

The CP2K calculation output document.