berry keywords

Berry phase calculator

berry.bandIndex

Band index for which the Berry curvature is calculated.

type: scalar

example: berry.bandIndex = 17

berry.includeVnl

If true, the Berry calculation takes the non-local pseudopotential commutator into account ([r,vnl]). This term is often negligible but it is included by default nevertheless.

type: scalar

default: true

allowed: true,false

example: berry.includeVnl = 0

berry.bandRange

Band indices of the bands entering the Berry curvature definition, i.e. those included in the velocity matrix definition. The default value is all the bands given by eigensolver.bandi; often, a few bands around the band given by berry.bandIndex is sufficient.

type: array

example: berry.bandRange = [1,17]