OutputDoc#
- pydantic model autoplex.misc.castep.schema.OutputDoc[source]#
The outputs of this job.
- field structure: Structure | None = None#
Final output structure from the task.
- field energy: float | None = None#
Total energy in units of eV.
- field energy_per_atom: float | None = None#
Energy per atom of the final molecule or 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 molecule or 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.
- field ms_tensor: list[list[list[float]]] | None = None#
Magnetic shielding tensor from NMR prediction runs.
- field efg_tensor: list[list[list[float]]] | None = None#
Electric field gradient tensor from NMR prediction runs.