[CP2K-user] [CP2K:18854] Slow geometry optimization

[Bakary N'tji Diallo]

Thank you for your reply, Matthias.

Would it make sense if I need to stick to the Ahlrichs-def2-TZVP basis set
to move to an all-electrons potential and use GAPW like in the attached
input.

Best regards

On Wed, 24 May 2023 at 12:16, Krack Matthias <matthias.krack at psi.ch> wrote:

> Hi Bakary
>
>
>
> All-electron basis sets like Ahlrichs-def2-TZVP are not compatible with
> GTH pseudopotentials. Try the MOLOPT basis sets instead. I also suggest to
> use another mixing method, e.g. Broyden instead of Pulay.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Bakary
> N'tji Diallo <diallobakary4 at gmail.com>
> *Date: *Wednesday, 24 May 2023 at 11:31
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:18837] Slow geometry optimization
>
> Dear all,
>
> I've been trying to perform a simple geometry optimization on a
> deca-alanine molecule at ( revPBE-D3(BJ)/def2-TZVP). The optimization
> process seems rather slow (> 2 days on 64 CPUs machine), and the SCF is not
> converging.
>
> I'm not sure if I am missing something in the input file (please find it
> attached). The same input would optimize h2 in 5 hours!
>
> I would appreciate any help.
>
> Best regards
>
> --
> Bakary
>
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-- 
Bakary

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