[Pw_forum] relaxation and TS

[Stefano Baroni]

On Sep 30, 2010, at 3:49 PM, Masoud Nahali wrote:

> 
>  Dear Prof. Stefano Baroni and Vega Lew
> 
>  
>  ** shows the step in which the energy rises. I don't think that these points indicate a TS or something like that since one may see such points through any optimization procedure; am I correct ? 

Yes. Let me rephrase my previous statement: if you can reach B from A through an overdumped dynamics (which is equivalent to a smooth steepest-descent minimization), then there is non energy barrier. allegedly smarter minimization algorithms can occasionally incur energy bumps.

SB

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+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/20101002/946c1789/attachment.html>