Here's the initial and final state calculations along with the NEB. There's a few post processed figures/visualisations for materials studio in there too...
Thanks again.
Matt
Search found 3 matches
- Wed Jun 25, 2014 2:37 pm
- Forum: VTSTTools
- Topic: NEB - final energy higher than penultimate image
- Replies: 5
- Views: 14632
- Tue Jun 24, 2014 2:28 pm
- Forum: VTSTTools
- Topic: NEB - final energy higher than penultimate image
- Replies: 5
- Views: 14632
Re: NEB - final energy higher than penultimate image
Thanks for your reply. The only discrepancies I found between the input for the NEB and the endpoints was the use of the IDIPOL = 3 dipole correction. I had not used this before in the NEB, so now I have included it and it has made no difference... Would you be able to take a quick look at my files ...
- Wed Jun 18, 2014 3:25 pm
- Forum: VTSTTools
- Topic: NEB - final energy higher than penultimate image
- Replies: 5
- Views: 14632
NEB - final energy higher than penultimate image
Hi, I have a question regarding an NEB calculation I have been carrying out... My system is a PdCu(111) alloy and I am using NEB to find the transition state for dissociative hydrogen adsorption via Pd. Initially I minimised the energy of the two extrema, with the initial state being a physisorbed ...