[CP2K-user] [CP2K:18839] Slow geometry optimization

[Krack Matthias]

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

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Bakary
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