Search found 3 matches
- Wed Nov 17, 2021 1:21 pm
- Forum: VTSTTools
- Topic: CI-NEB convergence
- Replies: 4
- Views: 6049
CI-NEB+Dimer convergence
Hello Dr. Henkelman I followed your strategy excately. The TS convergence is really speeded up. In order to reduce the total CPU time, I used CI-NEB (EDIFFG= -0.1) combinded with Dimer (EDIFFG= -0.03)method to search TS. CI-NEB is converged, however, Dimer method can not converge with strict value. ...
- Mon Nov 15, 2021 12:42 am
- Forum: VTSTTools
- Topic: CI-NEB convergence
- Replies: 4
- Views: 6049
Re: CI-NEB convergence
Thank you very much. I will try your strategy and post the results.
- Thu Nov 11, 2021 9:49 am
- Forum: VTSTTools
- Topic: CI-NEB convergence
- Replies: 4
- Views: 6049
CI-NEB convergence
Hello Dr. Henkelman
I am running a climbing NEB calculations on case of DOM over Pt/TiO2. I have tried differernt methods (including iopt = 0 iopt=2 and iopt=3), but I don't see any improvement. Please help me with the convergence
Attached below are the folders. Thanks in advance
I am running a climbing NEB calculations on case of DOM over Pt/TiO2. I have tried differernt methods (including iopt = 0 iopt=2 and iopt=3), but I don't see any improvement. Please help me with the convergence
Attached below are the folders. Thanks in advance