[Pw_forum] How to consider finite system 's deformation with PW method?

[lan haiping]

Dear Stefano ,
Sorry for my misexpression of my previous question.
What i really want to ask is  whether  QE can deal with dynamical
properties of finite system under  certain condition such
as external  pressure .
For  periodic crystal system,  as far as i know, QE can perform calculation
under external hystrostatic pressure. For single system such as nanotube
with supercell, does this external hystrostatic pressure scheme still hold ?

Regards,

Hai-Ping





On 10/2/06, Stefano Baroni <baroni at sissa.it> wrote:
>
> The answer is YES, the same way as for an isolated molecule (i.e. using
> supercells). S.
>
>  On Oct 2, 2006, at 2:37 PM, lan haiping wrote:
>
>  Dear All,
>
>     I wanna calculate  single nanotube's  radial deformation with QE .
> But most works i knew are performed on nanotube bundle .
> so i wanto know whether it is possible to study single nanotube's
> deformation with QE code .
>
> Regards,
>
> Hai-Ping
>
>
>
>
>
>
>
>
>  ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
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