atomistics.calculators.ase.optimize_volume_with_ase

atomistics.calculators.ase.optimize_volume_with_ase#

atomistics.calculators.ase.optimize_volume_with_ase(structure: ~ase.atoms.Atoms, ase_calculator: ~ase.calculators.calculator.Calculator, ase_optimizer: ~collections.abc.Callable[[~typing.Any], ~ase.optimize.optimize.Optimizer], ase_optimizer_kwargs: dict, filter_class: ~collections.abc.Callable[[...], ~typing.Any] = <class 'ase.filters.UnitCellFilter'>, hydrostatic_strain: bool = True) → Atoms[source]#

Optimize the cell volume of the structure using ASE optimizer.

Parameters:

  • structure (Atoms) – The ASE structure object.

  • ase_calculator (ASECalculator) – The ASE calculator object.

  • ase_optimizer (Optimizer) – The ASE optimizer object.

  • ase_optimizer_kwargs (dict) – Keyword arguments for the ASE optimizer.

  • filter_class (Filter) – The ASE filter class to use for filtering during structure optimization.

  • hydrostatic_strain (bool) – Constrain the cell by only allowing hydrostatic deformation.

Returns:

The optimized structure.

Return type:

Atoms