Dear Hanghui Chen, On Mar 30, 2009, at 10:20 PM, hanghui chen wrote:
> Dear PWSCF users, > In addition to my previous email, I would like to know: if I use > ultrasoft psedopotential, are the forces and stress correctly > calculated in the Berry phase method in the latest version 4.0.4? forgive my answering your question in a rather indirect and pedagogical way. this is a question that you could (actually, should) easily answer yourself. just repeat your calculation with (slightly) distorted atomic positions / cell parameters, calculate forces and stresses by finite differences, and compare with the results of the code. this way, you would do yourself and us a favor. yourself, because you would learn not to trust ANY code (not even the best, i.e. QE); us because if the code is supposed to give the right answer and id doesn't, then you will have helped discover a bug ... > Thank you very much. Good luck! Stefano --- 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/20090331/90571755/attachment.htm
