Search found 3 matches

by Aiden83
Mon Jul 10, 2023 9:33 am
Forum: VTSTTools
Topic: NEB convergence problems
Replies: 3
Views: 22304

Re: NEB convergence problems

Dear professor, Last time you suggested me about using IOPT =1, INVCURV = 0.005 to converge the structure that need a significant relaxation, and this setting works effectively in some of my structures. However, when I used this setting (even a smallar INVCUR = 0.001) in some other structures, a mor...
by Aiden83
Wed Jun 14, 2023 1:04 pm
Forum: VTSTTools
Topic: NEB convergence problems
Replies: 3
Views: 22304

Re: NEB convergence problems

Dear Ingle:

Thanks for your replying! I will try to run the set up with more accurate EDIFF. I am looking forward to your later reply!

Best regards,
by Aiden83
Mon Jun 12, 2023 8:32 am
Forum: VTSTTools
Topic: NEB convergence problems
Replies: 3
Views: 22304

NEB convergence problems

Dear Prof. Henkelman, I am trying to do a cNEB calculation of CO oxidation on Pt single atom anchored on perovskite. I use IOPT = 3, TIMESTEP = 0.01, EDIFF = 1E-5 at first, to make the forces drop to around 0.5 eV/Ang systematically, and this set up work effectively to drop the high forces. However,...