[CP2K-user] [CP2K:19286] Band gap-HSE06-UiO-66

[jingyu...@gmail.com]

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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