InputDoc¶
- pydantic model atomate2.aims.schemas.task.InputDoc[source]¶
Summary of inputs for an FHI-aims calculation.
- Parameters:
structure (Structure or Molecule) – The input pymatgen Structure or Molecule of the system
species_info (.SpeciesSummary) – Summary of the species defaults used for each atom kind
xc (str) – Exchange-correlation functional used if not the default
- field structure: Structure | Molecule = None¶
The input structure object
- field species_info: SpeciesSummary = None¶
Summary of the species defaults used for each atom kind