Dear Dr. Giannozzi, thank you for the answer! I could find it myself looking in the output file a bit more carefully... One thing, which is somehow contrary to my expectations, is that the final scf energy is higher than the last one from vc-relax. Could you, please, elaborate a bit on the matter?
Best regards, Maxim. 2011/4/19 Paolo Giannozzi <giannozz at democritos.it> > > On Apr 18, 2011, at 15:58 , ?????? ????? wrote: > > > comparing vc-relax calculations between BFGS(4.2.1) > > and the latest BFGS(from CVS) I faced with a following problem > > there is no problem, or at least, not in your output. There are > two differences wrt the previous version: > 1) the first optimization step in vc-relax algorithm was modified, > so vc-relax should now converge slightly better > 2) since everybody was complaining all the time that "I made a > scf calculation and got different result from vc-relax", a final > scf step with G-vectors appropriate for the final cell was added. > Why one gets different results etc etc has been explained no > less than 1001 times in this mailing list. > > There can be a problem in this last step, explained here: > http://www.democritos.it/pipermail/pw_forum/2011-April/020052.html > Solution, for the time being: ignore it. > > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/49ae49cb/attachment.htm
