force keywords

Force parameters

force.gridn

Number of grid points used to represent the interpolated functions in the calculation of forces.

type: array

size: [1,3]

example: force.gridn = [80 80 80]

force.lebedev

Determines the order of the Lebedev grid used to compute the forces.

type: scalar

default: 770

allowed: 6, 14, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 434, 590, 770, 974, 1202, 1454, 1730, 2030, 2354, 2702, 3074, 3470, 3890, 4334, 4802, 5294, 5810

example: force.lebedev = 590

force.resolution

Determine the number of grid points used to represent the interpolated functions in the calculation of forces.

type: scalar

example: force.resolution = 0.15

force.status

Determines whether to compute the forces. It is sometimes costly to compute forces, and hence one may choose to avoid it. The default is true for real space self-consistent calculations and false otherwise.

type: scalar

allowed: true,false

example: force.status = true