[CP2K-user] [CP2K:20797] All-electron Geometry Optimization of EMIBF4

[Jürg Hutter]

Hi

you are missing the &HF section in your specification of the hybrid functional.
Libxc only covers the density functional part, see the many examples in the tests/QS
sections.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nicholas Laws <nicholaslaws8 at gmail.com>
Sent: Monday, October 21, 2024 4:14 PM
To: cp2k
Subject: [CP2K:20794] All-electron Geometry Optimization of EMIBF4

Hi all,

I am trying to do a geometry optimization for energy minimization of EMIBF4 using the aug-cc-pvtz basis set (attached below) and WB97X-D XC-functional. It seems that my optimization requires hundreds of SCF steps before convergence (as seen in the attached .out file) and I was wondering if there are any recommendations for doing all-electron geometry optimizations, especially for the one I discuss in this post (current implementation can be viewed in the attached .inp file)? Please let me know if there any additional information that I can clarify.

Thank you, and I look forward to hearing from you.

All my best,
Nick

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