Thanks a lot for your reply. I have attached the iopt=7 and iopt=2 calculations with 5 images.
I have tried both fire and aggressive optimizer, and both of them have the same problem.
Search found 2 matches
- Tue Aug 14, 2012 6:20 pm
- Forum: VTSTTools
- Topic: Energy and coordinates in NEB are oscillating
- Replies: 5
- Views: 14371
- Mon Aug 13, 2012 11:22 pm
- Forum: VTSTTools
- Topic: Energy and coordinates in NEB are oscillating
- Replies: 5
- Views: 14371
Energy and coordinates in NEB are oscillating
Dear all, I am using the NEB to calculate the TS. I use 5 images. The energy of the 3rd image is just oscillating and the XDATCAR shows that the atoms are just oscillating back and forth. After 375 steps, it is still oscillating and not yet converged. The parameters in INCAR are: IMAGES=5 LWAVE=.FAL...