[Pw_forum] zero activation energy in NEB calculations

[manchugh at iitk.ac.in]

Dear all

I am doing NEB calculation to find the MEP between two states using
version neb-5.0.2. First, I want to get the path trajectory using no-CI
and after 10-15 iterations, if the path trajectory is stabilized, I will
use CI. But after 2nd iteration in my no-CI calculation, I am getting zero
activation energy. My system is Ga terminated surface of GaN(0001) and one
N atom is diffusing from one fcc site to another for which I am
calculating MEP.
Input and output files are attached. (The output is not complete since job
is still running). Can anyone clarify why activation energy is zero?

Thank you for your time
Manjusha
IIT Kanpur
India
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