[Pw_forum] nelec modify

[ali kazempour]

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




      


      
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