My Community

Dear VASP users,
I recently did a NEB on a simple system (CO dissociation on a Rh (111) surface, 2x2 unit cell), and I noticed something a little peculiar.

When I looked at the OUTCAR's and stdout's for each image, I noticed that image 01 finished at step 42, which all the appropriate output information, yet for the other 7 images they stop in mid-step for ionic step 43.

Since this struck me as odd, I was wondering if this is normal behavior, and if anyone else has experienced this before.

In case it helps, I am working with VASP 4.2.

This is not normal behavior. All images should be synchronized. The calculation is probably not correctly finished. Try to repeat it.

I did some testing, and this behavior only appears when I use the native conjugant gradient optimizer.