Dear Prof. Kokalj Thank you again for your guide. I usually use it, but introducing 0<ibrav<14 in cases which there are symmetry, increases speed of calculations.
So, I need a way to change the output of MS Visualizer primitive atoms positions to be usable for QE. Thanks again Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Tue, 5/27/14, 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: Tuesday, May 27, 2014, 8:39 AM On Tue, 2014-05-27 at 08:21 -0700, David Foster wrote: > Dear Tone and Giovanni > > thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? My advice is the following: given the fact that ibrav>0 cases always depend on the definition of the hard-coded lattices and conventions, I almost always use ibrav=0 + CELL_PARAMETERS. This way the user controls/specifies the structure the way he/she sees fit. Regards, -- 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