Dear Meghdad, I have a very simple question: are you sure these pseudopotentials taken from CASINO library are suitable for QE?
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 --- On Sun, 2/8/09, meghdad saeedian <meghdad_saeedian at yahoo.com> wrote: > From: meghdad saeedian <meghdad_saeedian at yahoo.com> > Subject: [Pw_forum] relaxation > To: "PWscf" <pw_forum at pwscf.org> > Date: Sunday, February 8, 2009, 5:46 PM > Dear all, > > I am trying to relax Ni atom by using the converted > pseudopotential of CASINO format > (http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html). > > But the pressure obtained from it is > too far of the desired value. That's according to it: > > ??????? total?? stress? > (Ry/bohr**3)?????????????????? > (kbar)???? P=******** > ? -0.59082488?? 0.00000000?? 0.00000000???? > -86913.33????? 0.00????? 0.00 > ?? 0.00000000? -0.59082488?? > 0.00000000????????? 0.00 -86913.33????? 0.00 > ?? 0.00000000?? > 0.00000000? -0.59082488 ? ? ? ?? 0.00????? 0.00 > -86913.33 > > Would you please help me and tell me where the problem is? > I have also attached the converted pseudopotential file as > well as? the input and output files. > Thanks in advance. > > Yours, > Saeedian > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
