[CP2K-user] [CP2K:13410] Semi-empirical convergence

[Виктор Овсянников]

Thank you for your help, alpha 0.1 worked just fine

ср, 27 мая 2020 г. в 18:13, Anton S. Lytvynenko <
tenebrosu... at gmail.com>:

> 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
> 27.05.20 17:55, Виктор Овсянников пише:
>
> 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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