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.
NEB question
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gjenness
NEB question
Last edited by gjenness on Mon Oct 31, 2011 10:44 pm, edited 1 time in total.
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NEB question
This is not normal behavior. All images should be synchronized. The calculation is probably not correctly finished. Try to repeat it.
Last edited by admin on Mon Nov 07, 2011 3:22 pm, edited 1 time in total.
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gjenness
NEB question
I did some testing, and this behavior only appears when I use the native conjugant gradient optimizer.
Last edited by gjenness on Wed Nov 09, 2011 11:02 pm, edited 1 time in total.