asimtools.asimmodules.vacancy_formation_energy package

asimtools.asimmodules.vacancy_formation_energy.vacancy_formation_energy module

Calculates the monovacancy formation energy from a bulk structure

Author: mkphuthi@github.com

asimtools.asimmodules.vacancy_formation_energy.vacancy_formation_energy.vacancy_formation_energy(calculator: Dict, image: Dict, vacancy_index: int = 0, atom_relax_args: Dict | None = None, optimize_args: Dict | None = None, repeat: Sequence | None = (1, 1, 1)) → Dict

Calculates the monovacancy formation energy from a bulk structure

Parameters:

• calculator (Dict) – Calculator specification, see asimtools.calculators.load_calc()

• image (Dict) – Image specification, see asimtools.utils.get_atoms()

• vacancy_index (int, optional) – Index of atom to remove, defaults to 0

• atom_relax_args (Optional[Dict], optional) – Args to pass to asimtools.asimmodules.geometry_optimization.atom_relax.atom_relax(), this applies if you do not want to optimize the cell at all defaults to None

• optimize_args (Optional[Dict], optional) – Args to pass to asimtools.asimmodules.geometry_optimization.optimize.optimize(), this applies if you want to optimize both the cell and positions defaults to None

• repeat (Optional[Sequence], optional) – Repeat to apply to image to create supercell, defaults to None

Returns:

Empty dictionary

Return type:

Dict

Module contents