GroupTheory`
GroupTheory`

GTStrucExport

GTStrucExport[structural information,file]

exports structural information from a GTPack database into a file for use in SimPack.

Details and Options

  • SimPack is a collection of simulation codes containing also methods for electronic structure calculations. Structural information will be exported in a form, which can be used directly in the input files of SimPack.

Examples

Basic Examples  (1)

First load the package:

Set the directory for the databases:

Retrieve the structural parameters for ZnS from
the database.

Export the structure to a file:

Export the structure with the ideal c/a ratio