On Sat, 2014-11-22 at 20:40 -0800, James Lee wrote: > Hi > When I use ibrav=0 and conventional cell coordinates, xcrysden shows > conventional cell for vc-relax > output, and everything is ok.
When ibrav=0, xcrysden shows the lattice as specified by CELL_PARAMETERS ... > when I use ibrav=2, xcrysden can show both primitive and conventional cell > for input file, but for its vc-relax output, xcrysden only shows optimized > primitive cell. This is correct. For output, xcrysden relies only on the data stored in the output file. Because only the primitive vectors are printed in the output, xcrysden shows only primitive lattice. If you want to see also the conventional lattice then transform pw.x output file to XSF file (using pwo2xsf.sh filter) and then supplement the XSF file with the corresponding convetional vectors, specified by the CONVVEC card (see: http://www.xcrysden.org/doc/XSF.html#__toc__4 ) 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
