[CP2K-user] [CP2K:19287] Band gap-HSE06-UiO-66

[Lucas Lodeiro]

Hello Jenny,

AFAIK HSE functional is shortrange functional by definition... it is
constructed using the erf(wr) technique and leaving only the short range
term. WRT the value of the band gap, the band gap is very dependent on the
reciprocal space sampling, whether the band gap is not vertical in
reciprocal space or either the eigenvalues are highly dependent on the
sampling, so I guess you use kpoints in VASP, did you use the same
structure/cell and kpoints in CP2K instead? This is very important to
compare both results.
Also, the accuracy must be set by your calculation settings, as
EPS_DEFAULT, EPS_PGF_ORB, your basis set and auxiliary basis set (ADMM).
Also the possible screening for the HF part, and the cutoff, which must be
sufficient long to ensure the short range decay to low values...
Regards - Lucas

El mar, 3 oct 2023 a las 17:37, jingyu... at gmail.com (<
jingyun.ye324 at gmail.com>) escribió:

> Hello everyone,
>
> I am trying to compare with HSE06 functional using VASP and CP2K. I found
> out that the band gap calculated using VASP is about 3.7 eV for UiO-66
> which is very close to the experimental value 3.6-3.7 eV.
>
> However, when I use CP2K, the band gap is 4.07 eV, which is almost the
> same with the data reported by the following paper.  (Understanding
> Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined
> Theoretical and Experimental Study, *Inorg. Chem.* 2015, 54, 22,
> 10701–10710)
>
> I wonder if the developer could comment on the accuracy? Or any room to
> improve the accuracy.  (HSE06 functional section I used is the default
> that posted on the CP2K website or lectures by Dr. Sanliang Ling. )
>
> Another question: Only shortrange keyword is allowed to use for HSE06?
>
> Thank you,
> Jenny
>
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