Dear Prof. Giannozzi, first of all, I'm sorry for the typo. Thank you for the quick reply too! It is true that Hellmann-Feynman theorem does not work for the tetrahedron method, but for scf it should not be a problem. Should it?
2010/10/27 Paolo Giannozzi <giannozz at democritos.it> > ?????? ????? wrote: > > > according to changelog-4.2, the tetrahedron method was forbidden to be > > used for scf at *2010-03-25.* > > What is the reason? > > forces are not variational, i.e. are not the derivative of the energy. > This shouldn't be a big problem if you do not calculate forces, though. > > > Probably, the best person to answer the question is Prof. Gianozzi. > > I don't know any Prof. "Gianozzi". Who is he? > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best regards, Max Popov Ph.D. student Materials center Leoben (MCL), Leoben, Austria. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/8adb4ded/attachment.htm
