[CP2K-user] [CP2K:19233] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV

Nathan Leonard nathanleonardextra at gmail.com
Thu Sep 7 18:46:55 UTC 2023

For reference, this is the paper with the COF. 

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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