[CP2K-user] [CP2K:21014] PDOS calculation using hybrid functionals in CP2K

[Xiao]

[image: pdos.png]Hello, 

I am working on obtaining the projected density of states (PDOS) of a Pd 
doped CdS system. As shown in (c) of the attached figure, the CBM of the 
system is composed of Pd (red) and CdS (black) at the PBE level, while it 
is composed of CdS only when the HSE06 functional is used (d) and no 
conduction band that occupied mainly by Pd is observed. The results 
obtained with PBE0 are similar to those obtained with HSE06. For 
comparison, I use VASP to calculate the PDOS of the same system, and the 
CBM is composed of Pd and CdS at PBE and HSE06 levels (a, b). Why is the 
result obtained at HSE06 in CP2K different from that obtained at PBE level 
in CP2K and VASP?

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