[QE-users] transition state in NEB calculations

[Manish Kumar]

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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