GroupTheory`Wyckoff`
GroupTheory`Wyckoff`

GTGetWyckoff

GTGetWyckoff[space group number, setting]

gives a space group with the corresponding Wyckoff positions by means of the space group number and the setting.

Details and Options

  • Currently available space groups and Wyckoff positions are stored during a GTPAck session in the global variable wyckoff and can be listed by GTAllWyckoff.
  • Space groups and Wyckoff positions from external files can be loaded using GTLoadWyckoff.
  • By means of space group number and setting the Wyckoff positions of a special space group are selected.
  • The following option can be given:
  • GOVerbose TrueControls the output of additional information
  • The command is not explained in:
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter

Examples

open allclose all

Basic Examples  (1)

First, load the package:

Clear the variable wyckoff .

Read the database:

List all available structures.

Now a structure can be selected, by means of the space group number and setting.

Options  (1)

GOVerbose  (1)

  • GOVerbose
    • False is used to suppress additional information.

  • GOVerbose
    • True prints detailed information about the selected structure.