I am trying to find out the diffusion pathway and barrier energy of Li in Al2O3 amorphous .But why is forces and distance are all zero in nebbarrier result.New user of NEB.
1 0 0.000000 0.000000 0.000000 0
2 1 0.000000 6.443626 0.000000 1
3 2 0.000000 13.902452 0.000000 2
4 3 0.000000 19.860677 ...
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- Tue Nov 12, 2019 3:31 pm
- Forum: VTSTTools
- Topic: Unable to understand nebbarrier.pl result
- Replies: 1
- Views: 14743