Dear Expert,
I linked vtstcode with vasp binary and I rerum my calculations. Now I am getting the meaningful barrier but now the problem is after completed 90 iterations it is not converging and the run time is over. I am using the same input files. Please suggest about it.
Search found 4 matches
- Tue Aug 29, 2023 4:53 am
- Forum: VTSTTools
- Topic: NEB convergence problem
- Replies: 3
- Views: 15221
- Mon Jun 26, 2023 4:38 pm
- Forum: VTSTTools
- Topic: NEB convergence problem
- Replies: 3
- Views: 15221
NEB convergence problem
Dear Experts,
I am facing the convergence issue in one of the NEB calculations for one 2d system. After 132 iterations, I didn't get the convergence, and the run time was over.
Please suggest about it.
Thanks and regards,
Poonam S.
I am facing the convergence issue in one of the NEB calculations for one 2d system. After 132 iterations, I didn't get the convergence, and the run time was over.
Please suggest about it.
Thanks and regards,
Poonam S.
- Mon Apr 03, 2023 9:55 pm
- Forum: VTSTTools
- Topic: About NEB calculations
- Replies: 2
- Views: 3086
Re: About NEB calculations
Dear Expert,
Thank you so much for your suggestion.
Thanks once again.
Thank you so much for your suggestion.
Thanks once again.
- Mon Apr 03, 2023 4:24 am
- Forum: VTSTTools
- Topic: About NEB calculations
- Replies: 2
- Views: 3086
About NEB calculations
Dear Users and Experts, I am trying NEB calculations. I created 4 images in between initial and final relaxed structure and I am getting very high energy values. 00 -395.94910849 = 0 01 37.30329488 = 37.30329488+395.94910849 = 433.25240337 02 1018.48104960 = 1018.48104960+395.94910849 = 1414.4301580...