[Pw_forum] Fw: isolated atom

[ali kazempour]

Dear Stefano
But esspresso don't allow fixed occupation for spin-polarized
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




________________________________
From: Stefano de Gironcoli <degironc at sissa.it>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Wednesday, September 23, 2009 2:57:22 PM
Subject: Re: [Pw_forum] Fw: isolated atom

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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