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 pens?e - 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
