OPT with IBRION=2 then NEB with IBRION=3
Posted: 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
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