when is an NEB converged
Posted: Wed Jul 20, 2016 7:03 pm
It seems that convergence in an NEB calculation is determined independently for each image, and when the first image signals convergence, the corresponding instance of VASP exits, leaving the others waiting. Is this correct? I often have the case that images close to the (optimised) end points converge quickly, but around the TS I still see significant steps. Is there a way of changing this behaviour?