[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation

jibiaoli jibiaoli at foxmail.com
Sat May 26 02:20:36 CEST 2018

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?


Jibiao Li
Yantze Normal University, China
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