[CP2K-user] [CP2K:19234] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV

[Krack Matthias]

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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