[CP2K-user] Band gap estimation error

[Hepsibahpriyadarshini C]

Hi,
I encountered an error in the band gap when I used PBE functional. I could 
see an overlap between conduction band and valence band  which shouldn't be 
as the material which I employ is a semiconductor. So I tried using the 
hybrid functional but I obtained a CPASSERT error. Does cp2k support hybrid 
functionals with K-point sampling. What about the usage of meta and DFT+U 
methods. Can somebody kindly provide insights on what has to be done. 
 &XC
      &XC_FUNCTIONAL
       &XWPBE
        SCALE_X -0.25
        SCALE_X0 1.0
        OMEGA 0.11
       &END
       &PBE
        SCALE_X 0.0
        SCALE_C 1.0
       &END PBE
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-10
        &END
        FRACTION 0.25
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE SHORTRANGE
          OMEGA 0.11
        &END
      &END
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            CALCULATE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME /opt/apps/cp2k-5.1/data/dftd3.dat
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF 8.
            EPS_CN 0.01
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
 

Regards
C.Hepsibah
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