Parameters for calculating vdwStress

Parameters here are for calculating the van der Waals stress tensor. The stress tensor is defined as the derivative of the total energy per volume with respect to the strain tensor.


keyword: calculation.vdwStress.method

possible values: ‘Grimme’

default value: ‘Grimme’

description: The parameter vdwStress is a structure with many fields. Here the field method gives the method for the van der Waals stress calculation. For how to set other fields of the structure, please refer to the description of the parameter calculation.vdwForce.

an example:

calculation.vdwStress.method = 'Grimme'