> the phonon code, though. Try to make two phonon calculations > with the same cutoffs, pseudopotentials, everything, for a simpler > system (e.g. diamond). will do that. Thank you. Will also check the relaxed system as was also pointed out earlier by prof. Axel. Elie
> From: giannozz at democritos.it > Date: Sun, 2 Sep 2012 21:18:10 +0200 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] strange results for phonon frequencies. > > On Sep 2, 2012, at 6:09 , Elie M wrote: > > What is the reason for those LARGE negative values at the beginning > > and the LARGE ones at the end? > > > it is impossible to answer without the data and without trying to > reproduce them. Not that it irs possible even with the data: > reproducing a large phonon calculation requires effort and > computer time. It looks like the wrong file were read from > the phonon code, though. Try to make two phonon calculations > with the same cutoffs, pseudopotentials, everything, for a simpler > system (e.g. diamond). > > 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/20120903/f9696651/attachment.htm
