ElasticModulus¶

class py4vasp.raw.ElasticModulus(clamped_ion: VaspData, relaxed_ion: VaspData)¶

Bases: object

The elastic modulus calculated in a linear response calculation.

The elastic modulus is the second derivative of the total energy with respect to a strain in the system. When straining the system, one can enforce or relax the positions of the ions. Correspondingly, VASP evaluates the clamped-ion and relaxed-ion elastic modulus.