[QE-users] problem with QE NEB calculations

[sahar mohammadi]

Dear QE users and developers

I have simulated a reaction of carbon monoxide oxidation on a metal oxide
cluster. Based on relax calculations the total energy value decreases after
each iteration until reaches the final value at the last iteration.
However, most of oxidation reactions have energy barrier (activation
energy) in reaction energy path. So, NEB calculations also give a just
decreasing energy path for reaction path. I would be thankful if anyone
could help or have the same experience with QE to simulate energy barrier
in the reaction path.
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