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

[Stefano Baroni]

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)

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