[Pw_forum] phonon modes for transition state

[Stephan Rix]

Dear all,

I am trying to calculate the phonon modes for a transition state using ph.x.

I am expecting to find one negative/imaginary mode, but all resulting phonon
modes are positive.

The transition state was optimized using pw.x with nudged elastic band and
climbing image.
Before running ph.x for the transition state I tested it with respect to
necessary thresholds on a fully relaxed equilibrium state and the results
were fine.

Question: Is ph.x in principle capable of calculating transition state
phonon modes, i.e. returning negative/imaginary modes?
If so, I would appreciate any ideas or advice on how to obtain the desired
negative phonon mode.

Thanks for your help.
Stephan


Stephan Rix
Dept. of Chemistry
Princeton University
Princeton, NJ 08540
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