On Wed, 2014-05-28 at 08:51 -0700, David Foster wrote: > Dear Prof. Kokalj > Thank you very much for your kindness. I checked the positions that I > gathered from MS Visualizer to prepare ibrav=7 input.
Don't know what is MS Visualizer. Anyway I took a closer look and realized that the problem is the lattice definition, which is different in the two cases (MS Visualizer vs QE). All you need to do is to swap the columns, i.e., this will work for ibrav=7: ATOMIC_POSITIONS crystal Ba 0.00000 0.00000 0.00000 As 0.00000 0.34710 0.34710 As 0.00000 0.65290 0.65290 Ni 0.50000 0.75000 0.25000 Ni 0.50000 0.25000 0.75000 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
