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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/cce6a85b/attachment.htm
