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

[Amandeep Kaur]

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
>
>
>
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-- 
Amandeep Kaur
Graduate Student
Department of Physics
University of California,Davis
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