Re: [QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation
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 : 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: ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation
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___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation
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___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
