OPT with IBRION=2 then NEB with IBRION=3

Message

sigi14 · #1 Post by **sigi14** » Wed Sep 28, 2011 3:56 pm

For a NEB calculation, is it OK to first optimize the initial and final configurations with IBRION=2 and then run the NEB-job with IBRION=3?

The problem is that trying to converge an NEB job with IBRION=2 takes a lot of cpu-hours or in most instances the computation does not converge at all.

Thanks

#2 Post by **admin** » Thu Sep 29, 2011 5:54 pm

Is OK. It does not matter how you optimize the initial and the final configuration. Important is that they are optimized.