I have an even simpler question: what do you mean by "relaxing an atom" Stefano oh, yes: please let us know your current affiliation ...
On Feb 8, 2009, at 4:20 PM, Eyvaz Isaev wrote: > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090208/c9100a02/attachment.htm
