[Pw_forum] Fw: defect formation energy

[xirainbow]

Dear:

When you calculate without vc-relax, you deal with a point defect.
When you use vc-relax, you change the crystal parameters. That is to say,
you deal with a new kind of crystal, not a point defect.
It is just my own point of view ：）


>
> 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, 9/18/09, ali kazempour <kazempoor2000 at yahoo.com>* wrote:
>
>
> From: ali kazempour <kazempoor2000 at yahoo.com>
> Subject: defect formation energy
> To: forum at democritos.it
> Date: Friday, September 18, 2009, 5:31 AM
>
>
> Hi
> for study of point defect ,  i do relax calculation and obtain positive
> defect formation energy while by vc-relax i gain negative. ?
> what is the difference between positive and negative formation energy? waht
> is the physical reasons?
> 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
>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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