GroupTheory`
GroupTheory`

GTSGGetIreps

GTSGGetIreps[space group, k-point, reciprocal basis]

gives the character table and the representation matrices of a space group at the wave vector k

Details and Options

  • The algorithm is based on an induction scheme as proposed by Aroyo et al.
  • GOVerbose TrueControls if output is printed
    GOGeneralPositionIreps TrueControls if the character table and representation matrices of the full space group or the character table of the space group of k is printed.
  • M. I. Aroyo et al., Acta Crystallographica Section A, A62, 115–128 (2006).
  • W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 6.

Examples

open allclose all

Basic Examples  (1)

  • First load the package.
  • We choose the monoclinic space group P21/c (#14). We first specify the monoclinic basis vectors and calculate the corresponding basis vectors of the reciprocal lattice using GTReciprocalBasis. Then we install the space groups using GTInstallGroup.

    • Options  (2)

    GOVerbose  (1)

    GOGeneralPositionIreps  (1)

    If GOGeneralPositionIreps->False is specified, only the characters and matrices of the group of the wave vector k are given.

    If GOGeneralPositionIreps->True is specified, the characters of the full space group for the wave vector k are given.