SCF result

GOResult inherits from CalculationResult, which provides the shared header fields (lattice, atom types, system info, …) plus to_dict()/to_json() serialization.

GOResult dataclass

Parsed result from an AkaiKKR GO output file.

to_dataframe() -> pd.DataFrame

Convert SCF iteration history to a pandas DataFrame.

Returns:

Type	Description
DataFrame	A DataFrame with one row per iteration and columns for iteration
DataFrame	number, charge neutrality, magnetic moment, total energy, and
DataFrame	RMS error.

GOIteration dataclass

Data from one self-consistent field iteration.

total_energy_ev: float property

Total energy in eV.

Returns:

Type	Description
float	Total energy converted from Ry to eV.