stefano de gironcoli
degironc at sissa.it
Tue Apr 7 21:45:50 CEST 2015
if the calculation is properly converged an imaginary frequency (printed
as negative in the output) signals a structural instability for atoms
moving according to the vibrational pattern.
To find the new structure look for a supercell for which the given
q-vector would be folded in Gamma, slightly displace the atoms according
to the unstable vibrational pattern and relax.
On 06/04/2015 17:31, Masoud Avi wrote:
> I've calculated the phonon distribution, But at a point other than the
> gama point is negative frequency !!
> What is the reason? and What to do?
> Pw_forum mailing list
> Pw_forum at pwscf.org
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