UT theoretical chemistry code forum

I've been using IB3ION =3 and POTIM =0.1 for CI-NEB B3LYP calculations with EDIFFG= -0.05.

Which optimizer is recommended for a climbing image NEB run with hartree fock?

Thanks! I also have one question in regards to convergence. My criteria for EDIFFG = -0.05 eV/A. If I understand correctly this is in reference to the CHAIN +TOTAL forces obtained by grep 'TOTAL' -A no.atoms OUTCAR CHAIN + TOTAL (eV/Angst) ---------------------------------------------- 0.02595 0.006...

Could you please explain why I would want to start with more images? I thought less would make convergence easier.

Thanks for your reply!

I have a 19-atom molecule (C,H,O only) in an 18 Angstrom cubic box and I'm trying to set up an NEB calculation. I did the following: 1) Relaxed the initial and final structures and called them POSCAR00 and POSCAR03 2) Made a parent directory containing the following files: KPOINTS, INCAR, POTCAR, PO...