[CP2K-user] [CP2K:19232] Zero/negative band gap prediction for COF with band gap ~ 2.3 eV

[Nathan Leonard]

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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