Hi, Ali Why do you repeat your question ? Stefano has already replied the same question you droped to the list . I donot think it is proper to repeat the same thread several times .
Regards On Fri, Aug 7, 2009 at 9:37 PM, ali kazempour <kazempoor2000 at yahoo.com>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 > > --- On *Fri, 8/7/09, ali kazempour <kazempoor2000 at yahoo.com>* wrote: > > > From: ali kazempour <kazempoor2000 at yahoo.com> > Subject: nelec > To: "pw" <pw_forum at pwscf.org> > Date: Friday, August 7, 2009, 3:48 AM > > > Dear users > I want to know( for example number of valence electrons for isolated Zn is > 12 ) If I put nelec=11 ,which orbital become free or if put nelec=13 which > orbital is going to be full? > If we change the number of electron from neutral state, does it means that > we are doing charged atom calculation and we need to do some correction > like makov -payne or not? > thanks a lot > 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 > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090807/73aadd9a/attachment.htm
