Dear Prof. Kokalj Thank you for your help. The problem is solved with your help.
Thanks again. Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Wed, 5/28/14, Tone Kokalj <tone.kokalj at ijs.si> wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly To: pw_forum at pwscf.org Date: Wednesday, May 28, 2014, 9:25 AM 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
