Dear Jibiao Li
0.091 (Ry) * 13.606 = 1.238146 (eV)
The NEB output provides energies in eV! Unless the similarity between
1.238146 and 1.2405 eV is accidental, this should be the source of the
reported discrepancy.
HTH
Giuseppe
Quoting jibiaoli <jibia...@foxmail.com>:
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
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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