Thanks a lot for the answer,
I'll do some simulations following your suggestions and let you know the outcomes in a next reply.
Search found 2 matches
- Wed Jun 28, 2017 10:17 am
- Forum: VTSTTools
- Topic: about the determination of the transition state
- Replies: 2
- Views: 11334
- Fri Jun 23, 2017 1:05 pm
- Forum: VTSTTools
- Topic: about the determination of the transition state
- Replies: 2
- Views: 11334
about the determination of the transition state
Hello everyone, I am a beginner user of VTST. I'm looking for TS of interstitial in fcc systems. To determine in one simulation the migration energy and the transition state I used vasp compiled with vtst. I used 2 optimizers FIRE and LBFGS. Both simulations converged to the minimization criterions ...