[Pw_forum] nelec modify

[lan haiping]

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
>
>
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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