Dear Victor,
It looks like your SCF is very far from convergence, please try to increase max_scf to say 300, and decrease alpha to 0.2 (if it doesn't help -- to 0.1).
You should try to find the parameters yielding your SCF converged on the first geometry optimization step (preferably) or at least on the 2nd-3rd.
It doesn't depend on the geometry optimization parameters -- if your SCF did not exhibit at least fair convergence at the first steps, you gradients, and, subsequently, the geometry, are completely irrelevant.
Hope that helps.
Yours,
Anton
Dear CP2K users and developers,
I am trying to minimize charged fullerene cage using AM1, but it stucks and cannot converge with default SCF parameters and BFGS minimizer, and if I try to use different mixing methods, CP2K gives me segmentation fault. Input, output, and xyz files are attached.
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