Dear all, I performed an NEB calculation to locate the transition state for a reaction pathway. How can I confirm, without calculating phonon frequencies, that the image with the highest energy is really a transition state? For transition state, all forces (parallel and perpendicular to reaction path) should be less than the threshold value of force because it is a stationary point on the potential energy surface. When I looked for these forces I found that in QE NEB output file, if I am not wrong, only perpendicular forces (shown as error eV/A) are printed, not the parallel ones. How can I check the parallel forces in QE NEB calculations?
Any help would be greatly appreciated. Best regards Manish Kumar Ph.D. Chemistry *IISER Bhopal,* Madhya Pradesh, India- 462066
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