| Re: NEB convergence ( No.1 )|
- Date: 2022/12/01 18:17
- Name: T. Ozaki
If two terminal structures are far from each other in the structural configuration space, the images generated in between
the two terminals may have structually unacceptable structures such as too short bond length. For such a case, you need to divide
the pathway into several pathways and perform the NEB calculations one by one for each pathway.
I hope that you can find a proper way for your problem.
| Re: NEB convergence ( No.2 )|
- Date: 2022/12/01 23:15
- Name: Mehdi Vejdanihemmat <email@example.com>
- Dear prof. Ozaki,
Thank you for your reply. I did the NEB for a shorter pathway then it was converged. Thank you so much again.