electronic minimization not converged

neb_user · Post by **neb_user** » Sat Jun 09, 2012 6:15 am

I have noticed that (in the OSZICAR file of one or more of the images) there are sometimes electron minimization processes that did not converge before the ion moves were calculated. In other words, the number of electron minimization iterations reached the VASP flag, NELM. I know that when this happens VASP will automatically stops the minimization process on the charge density and just go ahead with the unconverged charge density and calculate the forces.

Obviously this is something people have to look out for (manually/writing their own script) or else the ionic moves could be based on forces that are coming from a "bad" charge density.

I guess I'm just posting this to bring this to light (maybe there is already a post about this or maybe there is a NEB script to watch out for this that I'm missing -- is there?).

Thanks...