[Pw_forum] elastic constant and bulk modulus

[Stefano Baroni]

On Jan 26, 2009, at 10:49 AM, Eyvaz Isaev wrote:
>
> And I am not sure whether elastic constants calculations in DFPT  
> according to Hamann et al. is implemented. At least, I never heard  
> about this opportunity.

Hamann et al's algorithm used to be implemented in a prehistoric  
version of QE ages before they "invented" it, see: PRL, 59, 2662  
(1987). Unfortunately, it is no longer there. Anybody volunteering to  
reimplement it?

Stefano

---
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/20090126/c51359f9/attachment.html>