Dear Stefano But esspresso don't allow fixed occupation for spin-polarized thanks
Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 ________________________________ From: Stefano de Gironcoli <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Wednesday, September 23, 2009 2:57:22 PM Subject: Re: [Pw_forum] Fw: isolated atom use nosym=.true. and tot_magnetization=2 with fixed occupations stefano ali kazempour wrote: > > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > ----- Forwarded Message ---- > *From:* ali kazempour <kazempoor2000 at yahoo.com> > *To:* pw <pw_forum at pwscf.org> > *Sent:* Wednesday, September 23, 2009 2:03:36 PM > *Subject:* isolated atom > > > Hi > I want to get binding energy of O2 mulecule .For this I need the > correct value for isolated atom energy. But when I change(reduce) the > smearing ,the value of energy increase. So I DONT know which smearing > should I use? the larger or the smaller? > thanks > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/7e7fbcb8/attachment.htm
