[Pw_forum] the procedure of calculating the Raman tensor using the finite electric field method

[Stefano Baroni]

Just a brief comment on a recent note by

On May 31, 2007, at 7:56 PM, Serge Nakhmanson wrote:

> Just a small comment. Irregardless of schoolmate connections,
> a "quench-from-the-melt" approach is not a good way to create
> models of tetrahedrally bonded CRNs (continuous random
> networks), which, among other things, might explain why your
> stress and forces are so large.

I am afraid this is not correct. Whether or not a model for  
disordered system obtained from a simulated quench is correct (this  
will depend on the size of the model and the speed of the quench),  
the atomic forces and overall stress should vanish if the quench has  
been performed in a numerically accurate way.

Stefano

---
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



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070531/42db5f02/attachment.html>