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.
Search found 2 matches
- Thu Jul 30, 2009 3:19 pm
- Forum: VTSTTools
- Topic: CI-NEB calculation vs. NEB calculation
- Replies: 2
- Views: 7759
- Thu Jul 30, 2009 1:47 pm
- Forum: VTSTTools
- Topic: CI-NEB calculation vs. NEB calculation
- Replies: 2
- Views: 7759
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 ...
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 ...