Thank you for your reply.
I'm just doing NEB with as implemented form in VASP. I have know idea whether it is CI-NEB.
I found that for both cases, the tangential force and chain+total force are too high (somtimes 4~5 eV/Ang).
Yes, I'm feeling that something is wrong.
I know EDIFFG does not ...
Search found 2 matches
- Fri Apr 11, 2008 6:35 am
- Forum: VTSTTools
- Topic: NEB basic questions
- Replies: 3
- Views: 55461
- Tue Apr 08, 2008 6:42 am
- Forum: VTSTTools
- Topic: NEB basic questions
- Replies: 3
- Views: 55461
NEB basic questions
Hi sir,
I made the approx-MEP with 4-images generated by nebmake.pl script.
In my knowledge, if I use nebmake.pl then each image have equi-inter distances.
The distance between two specific images however was severely elongated after NEB run. After subsequent runs, I found there is the TS ...
I made the approx-MEP with 4-images generated by nebmake.pl script.
In my knowledge, if I use nebmake.pl then each image have equi-inter distances.
The distance between two specific images however was severely elongated after NEB run. After subsequent runs, I found there is the TS ...