Search found 2 matches

by Madeline_928
Sat Jun 04, 2022 5:29 pm
Forum: VTSTTools
Topic: NEB Energy linearly extrapolates between initial and final
Replies: 3
Views: 9162

Re: NEB Energy linearly extrapolates between initial and final

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!
by Madeline_928
Tue May 31, 2022 10:04 pm
Forum: VTSTTools
Topic: NEB Energy linearly extrapolates between initial and final
Replies: 3
Views: 9162

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 ...