[CP2K-user] [CP2K:19235] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV

[Nathan Leonard]

Hi Matthias,

Thank you for the suggestion- I just performed an affine transformation in
OVITO on a 2x2x2 supercell to make it orthorhombic and exported it to
POSCAR. I'll optimize the geometry and then try my run again. :)

Thanks,
Nathan

On Fri, Sep 8, 2023 at 4:35 AM Krack Matthias <matthias.krack at psi.ch> wrote:

> Hi Nathan
>
>
>
> It seems that your cif file is not correctly digested by CP2K, because the
> cell angles in the cif file are not 90 degrees (check the lines tagged with
> CELL| in the output file). I suggest to define the &CELL and &COORD
> sections in the CP2K input based on an export from VESTA in the POSCAR file
> format.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nathan
> Leonard <nathanleonardextra at gmail.com>
> *Date: *Thursday, 7 September 2023 at 20:48
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:19233] Re: Zero/negative band gap prediction for COF
> with band gap ~ 2.3 eV
>
> For reference, this is the paper with the COF.
> https://onlinelibrary.wiley.com/doi/10.1002/anie.202007895
>
> On Thursday, September 7, 2023 at 11:43:05 AM UTC-7 Nathan Leonard wrote:
>
> Hi everyone,
>
>
>
> I am currently trying to predict the band gap of this COF, with a known
> optical band gap of 2.29 eV. However, I keep predicting a band gap of
> around 0 eV. While I do not expect an accurate band gap with PBE, I do
> expect something above 0. This has occured with other COFs I have tried, so
> I assume there are some issues with my parameters. Any suggestions? I have
> attached the input, output and CIF file.
>
>
>
> Thanks in advance,
>
> Nathan
>
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