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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090807/1a56f8ca/attachment.htm
