Dear Prof. Henkelman
I really appreciate your helpful reply.
Thank you very much.
Search found 4 matches
- Wed Oct 28, 2015 1:54 pm
- Forum: VTSTTools
- Topic: Convergence problem
- Replies: 5
- Views: 14422
- Tue Oct 27, 2015 5:07 am
- Forum: VTSTTools
- Topic: Convergence problem
- Replies: 5
- Views: 14422
Re: Convergence problem
Dear Prof. Henkelman Thank you and I really appreciate your help. I used vtst module to use CI-NEB, and tried calculating it by dividing into two reactions (folders "II-III" & "III-IV" in the zip file attached) with smaller time step (POTIM 0.002). I made convergences up to -...
- Mon Oct 12, 2015 1:36 pm
- Forum: VTSTTools
- Topic: Convergence problem
- Replies: 5
- Views: 14422
Re: Convergence problem
Dear Prof. Henkelman
Thank you very much for your reply. I'll check and try your suggestion.
I thought that VASP has all of your codes. It seems that only NEB method is available in the original VASP 5.3.5.
Thank you very much.
Thank you very much for your reply. I'll check and try your suggestion.
I thought that VASP has all of your codes. It seems that only NEB method is available in the original VASP 5.3.5.
Thank you very much.
- Fri Oct 02, 2015 11:36 pm
- Forum: VTSTTools
- Topic: Convergence problem
- Replies: 5
- Views: 14422
Convergence problem
Dear Prof. Henkelman and users, I'm simulating a dissociative chemisorption of molecule (XeF_6) on surface (h-BN), and trying to make the reaction pathway using NEB method to find barrier energy. The 2 F atoms are dissociated and chemisorbed on the surface, and I'd like to draw the reaction pathway ...