atomistics.calculators.vasp.calc_static_with_vasp

atomistics.calculators.vasp.calc_static_with_vasp#

atomistics.calculators.vasp.calc_static_with_vasp(structure: Atoms, working_directory: str, executable_function: Callable[[str], object], prec: str = 'Accurate', algo: str = 'Fast', lreal: bool = False, lwave: bool = False, lorbit: int = 0, kpts: list[int] | None = None, output_keys: list[str] | tuple[str, ...] = ('forces', 'energy', 'stress', 'volume'), **kwargs) → dict[source]#

Run a static VASP calculation and return the requested output quantities.

Parameters:

  • structure (Atoms) – The input structure.

  • working_directory (str) – Directory used for VASP input/output files.

  • executable_function (Callable[[str], object]) – Callable that executes VASP in the given directory.

  • prec (str) – VASP precision tag (PREC). Defaults to "Accurate".

  • algo (str) – Electronic minimisation algorithm (ALGO). Defaults to "Fast".

  • lreal (bool) – Whether to use real-space projection (LREAL). Defaults to False.

  • lwave (bool) – Whether to write the wave function file (LWAVE). Defaults to False.

  • lorbit (int) – Controls orbital-decomposed DOS/PROCAR output (LORBIT). Defaults to 0.

  • kpts (list[int] | None) – Monkhorst-Pack k-point mesh. Defaults to [4, 4, 4].

  • output_keys (list[str] | tuple[str, ...]) – Which output quantities to return.

  • **kwargs – Additional VASP settings forwarded to write_input.

Returns:

Requested output quantities keyed by name.

Return type:

dict