Hello,
Thank you so much for your suggestions! I made some adjustments (per your recommendations) and I was able to get it to converge. I also did more reading on previous forums where you've helped with convergence issues and I switched to IOPT3 and it converged!
Search found 2 matches
- Sat Jun 04, 2022 5:29 pm
- Forum: VTSTTools
- Topic: NEB Energy linearly extrapolates between initial and final
- Replies: 3
- Views: 5311
- Tue May 31, 2022 10:04 pm
- Forum: VTSTTools
- Topic: NEB Energy linearly extrapolates between initial and final
- Replies: 3
- Views: 5311
NEB Energy linearly extrapolates between initial and final
Hello, I've been attempting to run an NEB calculation using the attached files. Below are some of the suggestions that I've taken from here to attempt to get relative energies that are higher than the initial and final relative energies (the expected trend according to literature for H2S dissociatio...