On Fri, 2009-04-24 at 16:41 +0200, pc229 at kent.ac.uk wrote: > It doesn't. Xcrysden let me only visualize the output structure > without manipulate it.
This is true. > I can create the supercell using the command unit repetition but I > can export the final structure. Should I do it by hand? This is very clever (never thought about that)! To make it right, make sure you switch to the co-called "translational asymmetruc unit" display (click second left image at the bottom toolbox). Then you save an XSF file. This file will contain a lot of info. Search for ATOMS section. These are atoms you need! Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
