[CP2K-user] [CP2K:19499] CI-NEB increasing migration path length

[nat zip]

Dear all,

I am running a CI-NEB calculation with a 2x2x2 supercell of CsPbCl3 to 
determine the barrier energy for chloride-ion migration. The calculation 
starts with low barrier energies and path length as expected, but 
throughout the calculation the path length increases to very large values. 
Also, the ΔΕ in certain frames becomes negative. Any help with this would 
be greatly appreciated.

Regards,
Kyle

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