Information about software packages installed on the ICHEC systems.
XCrySDen is a crystalline- and molecular-structure visualisation program. The name of the program stands for Crystalline Structures and Densities and X because it runs under the X-Window environment. It facilitates a display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It also possesses some tools for analysis of properties in reciprocal space such as interactive selection of k-paths in the Brillouin zone for the band-structure plots, and visualisation of Fermi surfaces.
The graphical user interface of XCrySDen was especially developed to provide an easy to use and learn interface. Casual users should be able to exploit more than just the basic functionality without devoting more than a few hours of effort to the task of learning the use of the program.
XCrySDen is available under the GNU General Public License.
To use XCrySDen, load the relevant environment module:
Further information can be obtained from www.xcrysden.org.