Dear Prof. Baroni: Thank you very much for your reply. However, what I wanted to say is, although QE doesn't support frozen-ph as a "function", it can still be calculated through certain steps. Just as elastic constant calculation, we can calculate in any DFT code, but only several code provide it as a "function", such as CASTEP.
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-25 03:30:00,"Stefano Baroni" <baroni at sissa.it> wrote: On Aug 24, 2011, at 8:21 PM, GAO Zhe wrote: As I know, frozen phonon method is not implemented in QE. ??? *ANY* code able to perform total-energy and atomic-force calculations can be used to do frozen phonons ... 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 pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110825/5d4a632d/attachment.htm
