[CP2K-user] [CP2K:16261] How to test the band gap of hybrid functional calculation

[Martin Konôpka]

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 <ma455173220 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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