[Pw_forum] nelec

[Stefano Baroni]

On Aug 7, 2009, at 12:48 PM, ali kazempour wrote:

>
> 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

the HOMO

> or if put nelec=13 which orbital is going to be full?

the LUMO

(as Prof. Pauli would suggest)

> If we change the number of electron from neutral state, does it  
> means that we are doing charged atom calculation

what else?

> and we need to do  some correction like makov -payne or not?

I would say so ...

SB

> 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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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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