Dear user wangqj1, --- On Fri, 8/22/08, wangqj1 <wangqj1 at 126.com> wrote:
> Could someone tell me the difference between vc-relax > and relax? What are the functions of them . In what > conditions to use them ? > Shortly: relax - only relax atomic positions and keep the cell volume and shape; vc-relax - In addition relaxed atomic positions you can also change the cell volume (keep the form), or relax everything, i.e. volume, shape, atomic positions. > > qjwang_______________________________________________ Why you do not like add your affiliation? It seems, I asked you about this one in my both previous mails. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
