Parameters for calculating phononFullBandStructure

Parameters here are for calculating the full (3d) band structure of phonon.


keyword: calculation.phononFullBandStructure.kSpaceGridNumber

possible values: 3 x 1 integer array

default value: [9 9 9]

description: number of small k-space grids in each direction which, together with kSpaceGridShift, is used to produce a set of grid points, at which the phonon band energies are calculated.

an example:

calculation.phononFullBandStructure.kSpaceGridNumber = ...
[10 10 10]'


keyword: calculation.phononFullBandStructure.kSpaceGridShift

possible values: 3 x 1 or 1 x 3 array, [s_1, s_2, s_3], with each s_i a double number between 0 and 1.

default value: [0 0 0]

description: k-space grid point shift. While all s_i are set to be 0, the Gamma point is always among the k-space grid points being generated; otherwise, the k-space grid points will be shifted s_1, s_2, and s_3 grid length along their grid vector directions, respectively.

an example:

calculation.phononFullBandStructure.kSpaceGridShift = ...
[1/2 1/2 1/2]'