[CP2K-user] [CP2K:19241] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV

[Anna Hehn]

Hi Nathan,

but I have not checked multiple unit cells and the band gap is very off for
PBE, maybe one could try to switch to hybrids (with ADMM) for more accurate
band gaps.

Kind regards,
Anna

Am So., 10. Sept. 2023 um 03:44 Uhr schrieb Anna Hehn <hehnanna at gmail.com>:

> 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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