core.components.calculate.recipes.elastic

core.components.calculate.recipes.elastic#

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Functions to run elasticity calculations using ASE + pymatgen

  • Compute elasticity tensor

  • Compute Bulk modulus

  • Compute Shear modulus

Functions#

calculate_elasticity(, shear_strains, relax_initial, ...)

Calculate elastic tensor, bulk, shear moduli following MP workflow

Module Contents#

core.components.calculate.recipes.elastic.calculate_elasticity(atoms: ase.Atoms, calculator: ase.calculators.calculator.Calculator, norm_strains: collections.abc.Sequence[float] | float = (-0.01, -0.005, 0.005, 0.01), shear_strains: collections.abc.Sequence[float] | float = (-0.06, -0.03, 0.03, 0.06), relax_initial: bool = True, relax_strained: bool = True, use_equilibrium_stress: bool = True, **relax_kwargs) → dict[str, Any]#

Calculate elastic tensor, bulk, shear moduli following MP workflow

Will not run a relaxation. We do that outside in order to be able to have more control.

Parameters:

  • atoms – ASE atoms object

  • calculator – an ASE Calculator

  • norm_strains – sequence of normal strains

  • shear_strains – sequence of shear strains

  • relax_initial – relax the initial structure. Default is True

  • relax_strained – relax the atomic positions of strained structure. Default True.

  • use_equilibrium_stress – use equilibrium stress in calculation. For relaxed structures this should be very small

Returns:

dict of elasticity results

Contents