In any event, you can make sure by comparing the result you get with some finite-difference calculations, being aware of the usual caveats about the slow convergence of stress wrt kinetic-energy cutoff. SB
On Dec 14, 2011, at 7:35 PM, Paolo Giannozzi wrote: > > On Dec 14, 2011, at 18:34 , Azadi, Sam wrote: > >> As it's written in README file of EXX_examples directory, >> corresponding formula of stress calculation using hybrid >> functionals have not yet been coded in quantum espresso. > > I am quite sure they have. The README should be updated > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/ae424d8a/attachment.htm
