Hi Prof. Henkelman,
If I understand correctly, when there are multiple local peaks in the path, CI-NEB will only identify one peak with the highest initial energy and climb that image. I think this is reasonable, as image with highest initial energy can be assumed to be the most close to the actual ...
Search found 2 matches
- Fri Dec 30, 2022 9:08 am
- Forum: VTSTTools
- Topic: How Does VTST Define Saddle Point When There Are Multiple Saddle Points
- Replies: 2
- Views: 6335
- Thu Dec 29, 2022 2:33 am
- Forum: VTSTTools
- Topic: How Does VTST Define Saddle Point When There Are Multiple Saddle Points
- Replies: 2
- Views: 6335
How Does VTST Define Saddle Point When There Are Multiple Saddle Points
Dear developer,
I would like to ask how the VTST would try to get to convergence when there are multiple saddle points in a NEB path. For example, a path can have a "M" shape, which has two maximum energy points and one local minimum energy point. Learning from the website documentations, I know ...
I would like to ask how the VTST would try to get to convergence when there are multiple saddle points in a NEB path. For example, a path can have a "M" shape, which has two maximum energy points and one local minimum energy point. Learning from the website documentations, I know ...