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

[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

[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