Dear all,
I use atomic simulation environment (ASE) to perform NEB calculation. I found tricky problems.
The transition state area is not well described. Beads are sparse near the transition state point. A "sharp" transition state emerged. As attached figure shown.
I use the highest point as initial guess for regular TS calculation. But failed.
The NEB calculation is converged.
The NEB optimization part is
====================
neb = NEB(images)
neb.interpolate()
## 4. Optimize:
optimizer = MDMin(neb, trajectory='A2B4.traj',dt=0.15)
=====================
Do you have any suggestions to solve that problems?
Thank you
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