Parameters for calculating force

Parameters here are for calculating atomic force. The atomic force is defined as the negtive derivative of the total energy with respect to the displacement of atomic position.


keyword: calculation.force.decomposed

possible values: 1, true, 0, false

default value: false

description: If true, the total force will be decomposed into several terms and the value of each term is given. If false, only the total force is given.

an example:

calculation.force.decomposed = true


keyword: calculation.force.movingAtoms

possible values: integer array

default value: all atoms in the central cell

description: The 3*n force components corresponding to the atoms listed in the movingAtoms will be calculated, and the other force components will be given as NaN or zero.

an example:

calculation.force.movingAtoms = [10:291]


keyword: calculation.force.vdwInteractionQ

possible values: true or false

default value: false

description: If true, van der Waals interaction will be included.

an example:

calculation.force.vdwInteractionQ = true


keyword: calculation.force.vdwInteractionParameter.method

possible values: ‘Grimme’

default value: ‘Grimme’

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

an example:

calculation.force.vdwInteractionParameter = []