[Pw_forum] vc-relax or relax

[Duy Le]

Hi,
It's not easy to tell unless you do your own test. Try to do your
calculation with many different concentration (increase the size of cell)
and compare the properties that are well-known (bondlength, formation
energy...).

In practice, the concentration of vacancies maybe about ZERO, my point is
the large the cell is, the better.
Best,
D.

On Thu, Aug 20, 2009 at 8:27 AM, 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Men don't need hands to do things!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090820/84d4d740/attachment.html>