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.
stefano
On 06/04/2015 17:31, Masoud Avi wrote:
Hi
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?
thanks
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