[CP2K-user] [CP2K:18329] PDOS

[alberto]

Hi cp2k users, 
I run a PDOS calculation with PBE functional for the Yb:YAG system.
Unfortunatley the band gap is understimated and it has an approximate value 
of 4 eV rather than about 6.4 eV.
This what I see (in black O,  in red Y, in green Al and in blu Yb)[image: 
Schermata del 2023-01-14 21-09-07.png]
This is the band gap of YAG of 6.4 eV which I expect also for Yb:YAG.
[image: Schermata del 2023-01-14 20-43-54.png]
I think that GGA functionals are at a too much lower theory level for 
accuratley describe the energy gap and consequently the 4f energies 
splitting of Yb(III) which finally I want to calculate.
I would want to try the hybrid functional HSE06, but I don't know which 
pseudopontentials are correct to use for O, Al, Y, Yb.
I don't find the HSE06 pseudopotentials for Y, Al, O, Yb.
I attach my input for PDOS calculation with PBE.
There are evident mistakes? 
Sorry but this is one of the first times that I perform PDOS calculation in 
general.

Thanks a lot 

Alberto 

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