[Pw_forum] Negative frequencies in phonon calculation

Paolo Giannozzi p.giannozzi at gmail.com
Tue Jan 12 11:56:23 CET 2016

Hard to say. If you get for the same system different results from a
standard calculation and from one that was interrupted and restarted, yes,
there is a problem. Otherwise ... there may still be a problem that shows
up only under some circumstances.


On Tue, Jan 12, 2016 at 11:20 AM, Cameron Foss <cjfoss at umass.edu> wrote:

> Hello all,
> Recently I have experienced negative frequencies from a phonon calculation
> that had been restarted after an unplanned interruption. The calculation is
> for Transition Metal Dichalcogenide MoSe2 and WSe2. Is it possible for
> negative frequencies to come from numerical errors from restarting the
> calculation?
> Regards,
> Cameron
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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