[Pw_forum] About the md in pwscf.

Stefano Baroni baroni at sissa.it
Fri Jul 1 14:11:49 CEST 2011


On Jul 1, 2011, at 1:14 PM, Hongsheng Zhao wrote:

> Hi all,
> 
> I've some puzzles on the md method fulfilled in pwscf.
> 
> I know should be cp-based md within the pwscf.  

NO pw.x performs Born-Oppenheimer MD. CP MD is performed by cp.x

> The issue of mine is: 
> for which properties/systems should I consider to do a md relative 
> calations using pwscf (md, vc-md)?  Thank your for any  hints.

Not sure I understand the question.

SB

> Best
> -- 
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
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://www.democritos.it/pipermail/pw_forum/attachments/20110701/a2e08f57/attachment.htm 


More information about the Pw_forum mailing list