UT theoretical chemistry code forum

Thanks for all the help

I was finally able to get a converged result by freezing the bottom layer, though the convergence was achieved after 941 steps. Next I will try doing the same calculation using the climbing image method.
Thanks again, you have been very helpful.

Thanks for all the advice. I hope I am not being a bother.
I am attaching files for a 7 image run with all the OUTCARS included.

Thanks a lot for the quick reply.
I will do the calculations freezing the bottom atoms. I am attaching the results of my previous calculations, if that may help. I have removed the OUTCAR files, because of their bulky size.

The reason why I pre-converged the images was because the moving oxygen ...

I want to calculate the path of diffusion of surface vacancies in ZnO. I was able to get converged results for a 2x2 3 layered cell using 5 images, but the same calculation didn't converge with 3 images. Now I want to do the same calculations, but with a bigger cell ( 3 layered 3x3 cell). I have ...