Search found 2 matches

by jmcewen
Thu Jul 30, 2009 3:19 pm
Forum: VTSTTools
Topic: CI-NEB calculation vs. NEB calculation
Replies: 2
Views: 7734

Re: CI-NEB calculation vs. NEB calculation

Thank you for the reply.

I will do the last check that you suggested.

As movement of the Pt atoms, only the top two Pt layers are allowed to relax (the rest of the Pt atoms are kept frozen). Thus, there cannot be a no net translation of the system if I understand everything correctly.
by jmcewen
Thu Jul 30, 2009 1:47 pm
Forum: VTSTTools
Topic: CI-NEB calculation vs. NEB calculation
Replies: 2
Views: 7734

CI-NEB calculation vs. NEB calculation

Dear users, I have been comparing the output from a NEB calculations and one from a CI-NEB calculation for the dissociation of a NO molecule on a Pt surface. The result from the neb calculation, as obtained using the nebbarrier.pl script is: 0 0.000000 0.000000 0.000000 0 1 0.904029 0.502353 -1 ...