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<p>Dear Victor,</p>
<p>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).</p>
<p>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.</p>
<p>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.</p>
<p>Hope that helps.</p>
<p>Yours,</p>
<p>Anton</p>
<div class="moz-cite-prefix">27.05.20 17:55, Виктор Овсянников пише:<br>
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<blockquote type="cite"
cite="mid:b3d696fc-dfda-44...@googlegroups.com">
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<div dir="ltr">Dear CP2K users and developers,
<div><br>
</div>
<div>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.</div>
</div>
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