[CP2K-user] [CP2K:19242] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV

[Nathan Leonard]

Hi Anna,

I tried the inputs you gave me and got the same result. Thank you for your
help! The band gap value is pretty similar to one I got out of
QuantumESPRESSO.

Thanks again,
Nathan

On Sat, Sep 9, 2023 at 7:29 PM Anna Hehn <hehnanna at gmail.com> wrote:

> 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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