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How can I determine the reaction barrier after a NEB calculation.
Posted: Sun Jun 04, 2006 3:27 am
by pqyuan
hi,
I have performed a NEB calculation with 4 images, and it converged after several days' calculation. But I don't know how to get the barrier from the obtained 4 OURCARs. Can anyone be kindly to give me some hint?
How can I determine the reaction barrier after a NEB calculation.
Posted: Wed Jun 07, 2006 10:29 am
by job
Plot total energy vs. NEB image number? max-min == barrier (depending on which way you want to go).
How can I determine the reaction barrier after a NEB calculation.
Posted: Wed Jun 07, 2006 2:27 pm
by tjf
[quote="= barrier (depending on which way you want to go).[/quote"]
I'm sure you meant to say max-min == really bad approximation to barrier, right? ;-)
With just four images you're not going to be very close (depending, as always, on the system). You will get a lower bound for the barrier, though.
How can I determine the reaction barrier after a NEB calculation.
Posted: Tue Jun 13, 2006 8:09 am
by admin
depending on the reaction path, I also suggest to do an additional NEB run between the two images which are adjacent to the
transition state to get a refined barrier height.