[Pw_forum] specify occupation with k-points

[Stefano Baroni]

you got a point, Paolo, I think - thanks
Stefano

On Feb 6, 2009, at 9:06 AM, Paolo Giannozzi wrote:

> Stefano Baroni wrote:
>
>> On top of that, I would say that there would be little point to use
>> k-point sampling to describe a defect, which would require a  
>> supercell
>> in any case.
>
> yes and no. There are cases in which relatively small supercells
> describe well the defect (i.e. the interaction of the defect with its
> periodic replica is small) but do not describe well the underlying
> crystal structure if one uses the Gama point only. In those cases,
> using k-points makes sense.
>
> Paolo
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html






-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090206/142285ca/attachment.html>