Hello, everyone! I need your help!
When I found the saddle points using the CI-NEB, I found the coordinates in some images go beyond the coordinates of the initial state and the final state after some iterations. I got the images by linear interpolation. I want to know the reason, and how should I do next?
Thanks!
A question about NEB
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File from thshwy: http://theory.cm.utexas.edu/public/TS.tar.gz
Well, the calculation doesn't look too bad to me. It's not fully converged, but the pathway is reasonable. Perhaps the dissociation mechanism is not what you expected?
It looks like there are going to be two equivilant saddle point for dissociation/recombination connecting your initial and final states.
There is some discontinutity between the first and second images, which would be better resolved with more images. But it looks like you've captured the saddle point with the climbing image.
It would also be good to put your intial and final state OUTCAR files in the 00 and 06 directories if you want to use our scripts.
It looks like there are going to be two equivilant saddle point for dissociation/recombination connecting your initial and final states.
There is some discontinutity between the first and second images, which would be better resolved with more images. But it looks like you've captured the saddle point with the climbing image.
It would also be good to put your intial and final state OUTCAR files in the 00 and 06 directories if you want to use our scripts.
A question about NEB
Thank you! It means that my settings in INCAR is right, doesn't it? I will try to calculate it with 8 images.
I want to know that the OUTCAR files of IS and FS must be put the directories of 00 and nn+1 when I start with setting EDDIFG = -0.05. I used your scripts.
I want to know that the OUTCAR files of IS and FS must be put the directories of 00 and nn+1 when I start with setting EDDIFG = -0.05. I used your scripts.