[Pw_forum] Fw: isolated atom

[Stefano de Gironcoli]

use nosym=.true. and tot_magnetization=2 with fixed occupations
stefano

ali kazempour 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
>
>
> ----- Forwarded Message ----
> *From:* ali kazempour <kazempoor2000 at yahoo.com>
> *To:* pw <pw_forum at pwscf.org>
> *Sent:* Wednesday, September 23, 2009 2:03:36 PM
> *Subject:* isolated atom
>
>
>  Hi
> I want to get binding energy of  O2 mulecule .For this I need the 
> correct value for isolated atom energy. But when I change(reduce) the 
> smearing ,the value of  energy increase. So I DONT know which smearing 
> should I use? the larger or the smaller?
> thanks
> 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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