[CP2K-user] [CP2K:17671] Problems optimising a heme (Fe2+) group

[Victor Volkov]

Good morning Sara.
Several months ago there was a paper devoted to
electronic and structural properties of different hemes
to explain the color of blood
“Mapping blood biochemistry by Raman Spectroscopy at the cellular level.” Chem.
Sci. 2022, 13, 133.
This may be relevant.
Victor


On Tue, Sep 13, 2022 at 5:00 PM Sara Llap <sallaprat10 at gmail.com> wrote:

> Dear all,
>
> I am having problems on a geometry optimisation of a heme group with Fe2+
> using PBE in CP2K. My calculations run and the total energy is decreasing.
> However, the job has been running for almost a month and it doesn't seem to
> converge.
>
> I am not an expert on CP2K nor on transition metals. I would really
> appreciate it if you could help me sort this out. I have  attached the
> restart file and the output for clarity.
>
> Thanks a lot,
>
>
> Sara
>
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