Thanks for getting back to me.
The endpoints, and both NEB and CI-NEB have identical KPOINTS, POTCARS and fixed atoms.
The CI-NEB and NEB calculations have identical INCAR files to eachother. The endpoints have slightly different INCARS, with the same energy and force cutoffs as the band ...
Search found 2 matches
- Wed Sep 10, 2014 9:38 am
- Forum: VTSTTools
- Topic: NEB vs CI-NEB differences
- Replies: 2
- Views: 13013
- Tue Sep 09, 2014 4:29 pm
- Forum: VTSTTools
- Topic: NEB vs CI-NEB differences
- Replies: 2
- Views: 13013
NEB vs CI-NEB differences
Dear all,
I have been trying to reproduce the pathway for a simple hydrogenation step for ethylene over a metal surface, which was calculated previously with NEB by a previous group member.
When repeating the calculation with NEB (in VASP-5.2.12-vTST) I can reproduce the pathway and maximum image ...
I have been trying to reproduce the pathway for a simple hydrogenation step for ethylene over a metal surface, which was calculated previously with NEB by a previous group member.
When repeating the calculation with NEB (in VASP-5.2.12-vTST) I can reproduce the pathway and maximum image ...