GroupTheory`Wyckoff`
GroupTheory`Wyckoff`

GTSaveWyckoff

GTSaveWyckoff[database]

saves the content of the global variable wyckoff to a database.

Details and Options

  • The global variable wyckoff contains a list of all during the actual GTPack session implemented and used Wyckoff positions of a set of space groups. With the help of GTSaveWyckoff the global variable wyckoff can be saved to an external file.
  • The database will automatically get the extension ".wyck.
  • This command is not explained in:
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica

Examples

Basic Examples  (1)

First, load the package:

Clear wyckoff.

Then install a space group with the corresponding Wyckoff positions:

Using GTSaveWyckoff the installed space groups and Wyckoff positions are saved to an arbitrary file:

Save and check: