Hi all,
Recently I performed geometry optimizations for two adsroption structures which
I used as initial and final images for the subsequent NEB calculations.
However, I found that the energy difference obtaned from the seperated geometry
optimizations is different from the energy difference between the initial and
final images given by the NEB calculation. The former is 0.091 eV (consistent
with vasp and gpaw calculations) but the latter (1.2405 eV) is one order higer
than the former. What's wrong with my NEB calculations?
Best
Jibiao Li
Yantze Normal University, China
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