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OPT with IBRION=2 then NEB with IBRION=3

Posted: Wed Sep 28, 2011 3:56 pm
by sigi14
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

OPT with IBRION=2 then NEB with IBRION=3

Posted: Thu Sep 29, 2011 5:54 pm
by admin
Is OK. It does not matter how you optimize the initial and the final configuration. Important is that they are optimized.