GroupTheory`
GroupTheory`

GTInstallStructure

GTInstallStructure[crystal structure]

adds a new crystal structure to the global variable spcgrp.

Details and Options

  • Before adding a new crystal structure to the global variable spcgrp, GTInstallStructure checks, if crystal structure was already installed.
  • After installation the number of installed structures is printed.
  • Installed structures can be saved using GTSaveStructures.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter B.3

Examples

Basic Examples  (1)

We start with an empty internal variable spcgrp.

Then define a crystal structure and install it:

Tech Notes
▪
  • Working with crystal structures