Thanks for your suggestions. I am using quasi-Newton method for neb calculations. I will try dimer method to see if it improve TS.
Thanks again,
Faisal
Search found 2 matches
- Fri Aug 15, 2008 2:09 pm
- Forum: VTSTTools
- Topic: wrong transition state with vasp
- Replies: 3
- Views: 11500
- Thu Aug 14, 2008 4:37 pm
- Forum: VTSTTools
- Topic: wrong transition state with vasp
- Replies: 3
- Views: 11500
wrong transition state with vasp
Thanks for the forum. I have a question regarding a recent problem I am having with neb calculations. I am trying to calculate CO dissociation barrier on small Pd cluster in gas phase (1 kpoint). The barrier I am getting is unexpectedly quite small. More detailed analysis indicates that transition s...