[CP2K-user] [CP2K:20519] Caculation of CsEuBr3 , get a positive HOMO-LUMO gap

[Lei Qian]

Dear CP2K Users,
       I am doing a density of stats caculation of CsEuBr3 with 2×2×2 
supercell .  I used   DZVP-MOLOPTGTH basis set and GTH-PBE pseudopotential 
under PBE functional for Cs and Br. For Eu , I  used  DZV-MOLOPTGTH basis 
set from the file of BASIS_MOLOPT_LnPP1 and GTH-PBE pseudopotential from 
the file of  LnPP1_POTENTIALS under CP2K/data file .
I set the spin multiplicity and used a BS initial guess for the electronic 
states of the system. The structure optimization converged, but upon 
calculating the density of states, I found that the band gap is negative . 
The experimental measurement of the band gap for CsEuBr3 is approximately 
2.8 eV .  What  might cause this discrepancy ? Could someone give me some 
suggestions?  
I have attached the CP2K input and output  files.
Thanks in advance for your help!

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