Thanks. That clarifies a lot of things. Aman
On Wed, Mar 3, 2010 at 12:51 AM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On Mar 3, 2010, at 9:44 , Amandeep Kaur wrote: > > > I get negative phonon frequencies (optical) by keeping those > > parameters > > inside the scf calculation after which the phonon calculation follows. > > I don't think that the phonon code knows about the functional with > modified > kinetic energy, so you shouldn't use it for phonon calculations. > > P. > --- > Paolo Giannozzi, Dept of Physics, University of 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 > -- Amandeep Kaur Graduate Student Department of Physics University of California,Davis -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100303/9b71f4cf/attachment-0001.htm
