The confusing of the results of DOS calculated by cp2k (density found at/around Fermi energy for insulator)

Jannen jingyu... at gmail.com
Sat Jun 9 15:38:57 UTC 2018


Dear CP2K Users,

I am calculate the DOS for a crystal structure. It is a insulator. The 
density of state was found at Fermi energy level as shown in attached 
picture. I was really confused by the results. The DOS should be 0 at Fermi 
energy level. Even though the plots was broadening using deskinsgroup code, 
but that will just cause a slightly shifting above the Fermi energy level. 
Could anyone help me on the results? Any problem with the input? 

Please see the attached settings for DFT section.

  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 1
    UKS TRUE
    &QS
      EPS_DEFAULT 1.0E-14
    &END QS
    &MGRID
      CUTOFF 400
      NGRIDS 4
      REL_CUTOFF 60
    &END MGRID
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-07
      MAX_SCF 1000
      &OT TRUE
       PRECONDITIONER FULL_ALL
       MINIMIZER CG
       ENERGY_GAP 0.001
     &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
         &VDW_POTENTIAL
           DISPERSION_FUNCTIONAL PAIR_POTENTIAL
             &PAIR_POTENTIAL
              TYPE DFTD3
              REFERENCE_FUNCTIONAL PBE
              PARAMETER_FILE_NAME dftd3.dat
              R_CUTOFF 10.0
             &END PAIR_POTENTIAL
          &END VDW_POTENTIAL
    &END XC
    &PRINT
         &PDOS
            NLUMO -1
            COMPONENTS TRUE
            &LDOS
               COMPONENTS TRUE
               LIST  1..486    
            &END LDOS
         &END
     &END PRINT
  &END DFT

Best regards,
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