symmetry keywords

Symmetry parameters

symmetry.spacesymmetry

Determines whether to use the space group of the lattice to reduce the Brillouin zone. This option is false by default because translating wavefunctions requires interpolation which introduces error if the resolution is not high enough. Space group symmetries can be used to reduce the Brillouin zone in DOS calculations but not PDOS calculations since RESCU cannot symmetrize the LCAO coefficients.

type: scalar

default: false

allowed: true,false

example: symmetry.spacesymmetry = true

symmetry.pointsymmetry

Determines whether to use the point group of the lattice to reduce the Brillouin zone. Space group symmetries can be used to reduce the Brillouin zone in DOS calculations but not PDOS calculations since RESCU cannot symmetrize the LCAO coefficients.

type: scalar

default: true

allowed: true,false

example: symmetry.pointsymmetry = true

symmetry.timereversal

Determines whether to use the time-reversal symmetry. This option is fully supported in time-reversal symmetric problems.

type: scalar

default: true

allowed: true,false

example: symmetry.timereversal = false