Dear User (please sign always all your posts to this forum with name
and scientific affiliation)
The detection of a potential energy barrier along a given reaction
coordinate may depend on how you assign the initial and final state,
on your tight or loose convergence criterion on
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
