[Pw_forum] Negative phonon frequency

[Duy Le]

Did you optimize WELL the structure of SrFeO?
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Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Wed, May 11, 2011 at 5:48 AM, mayank gupta <mayankaditya at gmail.com> wrote:
> Hi Dear User's
>
>
> I am trying to calculate the phonon frequency of SrFeO compund, but I
> got negative frequancies at gamma also at other Q points, while I have
> chossen very high cutoff (ecut=100Ry and ecut_rho=1000), while
> experimentally the structure is stable at room temperature even up to
> very low temperature. what could be the possible reason for such
> negative frequecies.
>
> --
> Mayank
>
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