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
