OutputDoc

pydantic model atomate2.forcefields.schemas.OutputDoc

The outputs of this job.

field structure: Structure = None

The final, relaxed structure.

field energy: float = None

Total energy in units of eV.

field energy_per_atom: float = None

Energy per atom of the final structure in units of eV/atom.

field forces: list[Tuple[float, float, float]] | None = None

The force on each atom in units of eV/A for the final structure.

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

The stress on the cell in units of kbar (in Voigt notation).

field ionic_steps: list[IonicStep] = None

Step-by-step trajectory of the structural relaxation.

field n_steps: int = None

total number of steps needed to relax the structure.