[CP2K-user] [CP2K:19240] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV

[Anna Hehn]

Hi Nathan,

I also tried what Matthias suggested and I get a non-negative HOMO-LUMO
gap, see files attached.

Best regards,
Anna

Am So., 10. Sept. 2023 um 01:49 Uhr schrieb Nathan Leonard <
nathanleonardextra at gmail.com>:

> Hi Matthias, I adjusted the structure to be orthorhombic but I am still
> getting the same error. I have attached the input, xyz and output. Do you
> have any other suggestions?
>
> 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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