atomistics.calculators.lammps.libcalculator.optimize_positions_and_volume_with_lammpslib

atomistics.calculators.lammps.libcalculator.optimize_positions_and_volume_with_lammpslib#

atomistics.calculators.lammps.libcalculator.optimize_positions_and_volume_with_lammpslib(structure: Atoms, potential_dataframe: DataFrame, min_style: str = 'cg', etol: float = 0.0, ftol: float = 0.0001, maxiter: int = 100000, maxeval: int = 10000000, thermo: int = 10, pressure: float | Iterable[float | None] = 0.0, vmax: float | None = None, lmp=None, **kwargs) → Atoms[source]#

Relax atomic positions and cell using the LAMMPS library interface.

Parameters:

  • structure (Atoms) – The input structure.

  • potential_dataframe (DataFrame) – DataFrame with "Species" and "Config" columns.

  • min_style (str) – LAMMPS minimisation style. Defaults to "cg".

  • etol (float) – Energy tolerance for minimisation. Defaults to 0.0.

  • ftol (float) – Force tolerance in eV/Å. Defaults to 0.0001.

  • maxiter (int) – Maximum number of minimisation iterations. Defaults to 100000.

  • maxeval (int) – Maximum number of force evaluations. Defaults to 10000000.

  • thermo (int) – Thermo output frequency. Defaults to 10.

  • pressure (float | Iterable[float | None]) – Target pressure for box/relax in bar.

  • vmax (float | None) – Maximum fractional volume change per step for box/relax.

  • lmp – Existing LAMMPS library instance to reuse. A new instance is created if None.

  • **kwargs – Additional keyword arguments forwarded to lammps_run.

Returns:

A copy of the input structure with relaxed positions and cell.

Return type:

Atoms