[Pw_forum] Use of ecfixed, qcutz, q2sigma in a scf calculation following vc-relax

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222