CalculationInput

pydantic model atomate2.aims.schemas.calculation.CalculationInput

The FHI-aims Calculation input doc.

Parameters:

• structure (Structure or Molecule) – The input pymatgen Structure or Molecule of the system

• parameters (dict[str, Any]) – The parameters passed in the control.in file

field structure: Structure | Molecule = None

The input structure object

field parameters: dict[str, Any] = {}

The input parameters for FHI-aims