[Pw_forum] vc-relax or relax

[lan haiping]

Hi, Ali.
I learned from some literature that Only ion-relaxation should be done if
you want to examine defects' properties.  You can find a book  " Theory of
Defects in Semiconductors" which has thorough discussion over this issue .

Hope help.

Regards

On Thu, Aug 20, 2009 at 8:27 PM, ali kazempour <kazempoor2000 at yahoo.com>wrote:

>
> Dear All
> I make 72 atom supercell to study the effect of vacancy on defect formation
> energy. If I remove one atom do I run vc-relax or relax calculation only? I
> mean is this concentratio(1/72=0.013) high that affect  the lattice constant
> also 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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