[CP2K-user] [CP2K:16268] How to test the band gap of hybrid functional calculation

[ma455...@gmail.com]

Dear Martin,

Thanks for your help! These information are super helpful! I will have a 
look of these referecens.

Best Regards,
Hongyang

在2021年11月18日星期四 UTC+11 下午8:04:16<konop... at gmail.com> 写道：

> Dear Hongyang,
>
> As far as I know, a viable way in CP2K is really to do Gamma-point 
> calculations in big supercells. This may look to be expensive but CP2K 
> offers the TC-LRC and the ADMM techniques; see especially
> [M. Guidon, J. Hutter, J. VandeVondele: J. Chem. Theory Comput. 5, 3010 
> (2009)],
> [M. Guidon, J. Hutter, J. VandeVondele: J. Chem. Theory Comput. 6, 2348 
> (2010)].
> I recommend you to have a look also at several exercises and examples on 
> the CP2K site. In my jobs, hybrid-DFT calculations with these techniques 
> were running about 2 times slower only comparing to PBE calculations with 
> the same basis sets.
>
> I know also about papers
> [C. M. Yim et al.: Phys. Rev. Lett. 117, 116402 (2016) - see also its 
> supplement. info],
> [A. R. Elmaslmane, M. B. Watkins, K.P. McKenna: J. Chem. Theory Comput. 
> 14, 3740 (2018)],
> [J.C. Carey, K.P. McKenna: J. Phys. Chem. 122, 27540 (2018)]
> which you may find very convenient.
>
> Best regards
> Martin.
>
> št 18. 11. 2021 o 0:30 ma455... at gmail.com <ma455... at gmail.com> napísal(a):
>
>> Hi all,
>>
>> I'm a newbie of cp2k. I came from VASP. When using hybrid functional, 
>> such as B3LYP, to perform a calculation, sometime the default B3LYP will 
>> overestimate the band gap. In this case, we need to manually reduce the 
>> hartree fock mixed in the functional to reproduce the most accurate band 
>> gap value. This is much more important when using CP2K, because for 
>> different basis sets, different percentage of hartree fock is needed. 
>> However, in VASP, we can perform a multiple k-points calculation for 
>> primitive cell with different percentage of hartree fock mixed. Then my 
>> question is how could we perform this test in CP2K. I think cp2k doesn't 
>> support multiple k-points calculation for hybrid functional. Then should we 
>> have to perform this type of calculation on large supercell with single 
>> k-point?
>>
>> Best,
>> Hongyang
>>
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>>
>

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