[Pw_forum] Greeting from xingqiu chen

[Stefano Baroni]

Dear Xingqiu Chen,

in order to calculate anything (phonon frequencies, as well as any  
other properties) as a function of pressure, just calculate it as a  
function of volume, and use the (calculated) equation of state to  
relate volume with pressure.

Also, please notice that the correct way to address this kind of  
questions is through the pw_forum mailing list to which you can  
subscribe from the pwscf home page:

http://www.democritos.it/mailman/listinfo/pw_users

Hope this helps
SB

On Apr 25, 2008, at 3:42 PM, Chen Xingqiu wrote:

> Dear Prof. Baroni,
>
> I am using the package PWscf to calculate phonon dispersions. But in  
> my
> case, I need to calculate pressure-dependent phonon dispersions. So,
> could you please show me how to add pressure factor in my input  
> file. Do
> you have such a input script?
>
> So many thanks in advance!
> Best wishes, Xingqiu Chen



---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+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/20080425/5f03532d/attachment.html>