[Pw_forum] phonon instability

[GAO Zhe]

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 pensée - Jean Piaget

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