asimtools.asimmodules.elastic_constants package

asimtools.asimmodules.elastic_constants.cubic_energy_expansion module

Describe the asimmodule briefly here. If this is a asimmodule that runs multiple steps, describe it here using reStructuredText to generate autodocs

Cite the papers where the method/asimmodule was first introduced here as well

Author: mkphuthi@github.com

asimtools.asimmodules.elastic_constants.cubic_energy_expansion.cubic_energy_expansion(calculator: Dict, image: Dict, deltas: Sequence[float] = (-0.01, -0.0075, -0.005, 0.0, 0.005, 0.0075, 0.01), ase_cubic_eos_args: Dict | None = None) → Dict

Calculates B (Bulk modulus), C11, C12 and C44 elastic constants of a structure with cubic symmetry

Parameters:

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

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

• deltas (Sequence[float], optional) – strains to apply in each direction, defaults to (-0.01,-0.0075,-0.005,0.00,0.005,0.0075,0.01)

• ase_cubic_eos_args (Optional[Dict], optional) – Argumenents to pass to asimtools.asimmodules.geometry_optimization.ase_cubic_eos_optimization(), defaults to None

Returns:

Elastic constant results

Return type:

Dict

asimtools.asimmodules.elastic_constants.cubic_energy_expansion.get_strained_atoms(atoms, strain: str, delta: float)

Returns a unit cell with atoms strained according to some useful types

Parameters:

• atoms (ase.Atoms) – input atoms

• strain (str) – Type of strain

• delta (float) – value of strain

Returns:

atoms with strained cell

Return type:

ase.Atoms

Module contents