CalculationOutput

pydantic model atomate2.aims.schemas.calculation.CalculationOutput[source]

Document defining FHI-aims calculation outputs.

Parameters:

  • energy (float) – The final total DFT energy for the calculation

  • energy_per_atom (float) – The final DFT energy per atom for the calculation

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

  • efermi (float) – The Fermi level from the calculation in eV

  • forces (List[Vector3D]) – Forces acting on each atom

  • all_forces (List[List[Vector3D]]) – Forces acting on each atom for each structure in the output file

  • stress (Matrix3D) – The stress on the cell

  • stresses (List[Matrix3D]) – The atomic virial stresses

  • is_metal (bool) – Whether the system is metallic

  • bandgap (float) – The band gap from the calculation in eV

  • cbm (float) – The conduction band minimum in eV (if system is not metallic

  • vbm (float) – The valence band maximum in eV (if system is not metallic)

  • atomic_steps (list[Structure or Molecule]) – Structures for each ionic step”

field energy: float = None

The final total DFT energy for the calculation

field energy_per_atom: float = None

The final DFT energy per atom for the calculation

field structure: Structure | Molecule = None

The final structure from the calculation

field efermi: float | None = None

The Fermi level from the calculation in eV

field forces: list[Vector3D] | None = None

Forces acting on each atom

field all_forces: list[list[Vector3D]] | None = None

Forces acting on each atom for each structure in the output file

field stress: Matrix3D | None = None

The stress on the cell

field stresses: list[Matrix3D] | None = None

The atomic virial stresses

field is_metal: bool | None = None

Whether the system is metallic

field bandgap: float | None = None

The band gap from the calculation in eV

field cbm: float = None

The conduction band minimum, or LUMO for molecules, in eV (if system is not metallic)

field vbm: float | None = None

The valence band maximum, or HOMO for molecules, in eV (if system is not metallic)

field atomic_steps: list[Structure | Molecule] = None

Structures for each ionic step

classmethod from_aims_output(output)[source]

Create an FHI-aims output document from FHI-aims outputs.

Parameters:

  • output (.AimsOutput) – An AimsOutput object.

  • store_trajectory (bool) – A flag setting to store output trajectory

Return type:

The FHI-aims calculation output document.