asimtools.asimmodules.surface_energies package

asimtools.asimmodules.surface_energies.surface_energies module

Calculates surface energies of slabs defined by args specified for pymatgen.core.surface.generate_all_slabs()

Author: mkphuthi@github.com

asimtools.asimmodules.surface_energies.surface_energies.get_surface_energy(slab, calc, bulk_e_per_atom)

asimtools.asimmodules.surface_energies.surface_energies.surface_energies(image: Dict, calculator: Dict | None = None, millers: str | Sequence = 'all', atom_relax_args: Dict | None = None, generate_all_slabs_args: Dict | None = None) → Dict

Calculates surface energies of slabs defined by args specified for pymatgen.core.surface.generate_all_slabs()

Parameters:

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

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

• millers (Union[str,Sequence], optional) – List of miller indices to consider in the form ‘xyz’, defaults to ‘all’

• atom_relax_args (Optional[Dict], optional) – Args to pass to asimtools.asimmodules.geometry_optimization.atom_relax.atom_relax(), defaults to None

• generate_all_slabs_args (Optional[Dict], optional) – Args to pass to pymatgen.core.surface.generate_all_slabs(), defaults to None

Returns:

_description_

Return type:

Dict

Module contents