atomistics.calculators.vasp.optimize_cell_with_vasp

atomistics.calculators.vasp.optimize_cell_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, isif: int = 5, ibrion: int = 2, nsw: int = 100, kpts: list[int] | None = None, **kwargs) → Atoms

Relax cell shape and volume with VASP (atomic positions fixed).

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.

• isif (int) – VASP ISIF tag (5 = cell shape and volume, positions fixed). Defaults to 5.

• ibrion (int) – VASP IBRION tag selecting the ionic relaxation algorithm. Defaults to 2.

• nsw (int) – Maximum number of ionic steps (NSW). Defaults to 100.

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

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

Returns:

A copy of the input structure with the relaxed cell.

Return type:

Atoms