Search found 4 matches

by poonamsharma
Tue Aug 29, 2023 4:53 am
Forum: VTSTTools
Topic: NEB convergence problem
Replies: 3
Views: 50354

Re: NEB convergence problem

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.
by poonamsharma
Mon Jun 26, 2023 4:38 pm
Forum: VTSTTools
Topic: NEB convergence problem
Replies: 3
Views: 50354

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.
by poonamsharma
Mon Apr 03, 2023 9:55 pm
Forum: VTSTTools
Topic: About NEB calculations
Replies: 2
Views: 16345

Re: About NEB calculations

Dear Expert,
Thank you so much for your suggestion.
Thanks once again.
by poonamsharma
Mon Apr 03, 2023 4:24 am
Forum: VTSTTools
Topic: About NEB calculations
Replies: 2
Views: 16345

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 ...