[CP2K-user] [CP2K:16401] band structure inconsistent with pdos results

[Yao zhang]

Dear all,
     I am trying using CP2K-8.2 to calculate the band structure and pdos of 
some crystal with the hybrid fuctional HSE06. After I get the result, I 
find the band structure and pdos curve don't match. As shown in the graph, 
in pdos a peak appears in the middle of bandgap. Nothing change between the 
two calculation except the &DFT&Print section.
[image: v.png]
     I am new to both CP2K and DFT calculation.  I wonder is this a common 
situation or there is something wrong? Which result is more relible, band 
structure or the pdos?
     The .inp file is attached below. Thank you a lot.

 &GLOBAL
   PRINT_LEVEL  LOW
   PROJECT_NAME v
   RUN_TYPE  energy
 &END GLOBAL
 &FORCE_EVAL
   METHOD  QS
   &DFT
     BASIS_SET_FILE_NAME BASIS_MOLOPT
     POTENTIAL_FILE_NAME POTENTIAL
     BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
     &SCF
       MAX_SCF  128
       EPS_SCF     3.0000000000000001E-06
       ADDED_MOS  100
       &DIAGONALIZATION  T
         ALGORITHM  STANDARD
       &END DIAGONALIZATION
       &SMEAR  T
         METHOD  FERMI_DIRAC
         ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
       &END SMEAR
       &MIXING  T
         METHOD  BROYDEN_MIXING
         ALPHA     4.0000000000000002E-01
         NBUFFER  8
       &END MIXING
     &END SCF
     &QS
       EPS_DEFAULT     1.0000000000000000E-10
     &END QS
     &MGRID
       CUTOFF     4.0000000000000000E+02
       REL_CUTOFF     5.5000000000000000E+01
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
         &HYB_GGA_XC_HSE06
         &END 
       &END XC_FUNCTIONAL
       #&VDW_POTENTIAL
               #POTENTIAL_TYPE  PAIR_POTENTIAL
         #&PAIR_POTENTIAL
                 #TYPE  DFTD3
           #PARAMETER_FILE_NAME dftd3.dat
           #REFERENCE_FUNCTIONAL PBE
           #&END PAIR_POTENTIAL
         #&END VDW_POTENTIAL
     &END XC
     &POISSON
       POISSON_SOLVER  PERIODIC
       PERIODIC  XYZ
     &END POISSON
     &print
            # &mo_cubes
            #nhomo 2
            #&end
             &PDOS
            NLUMO -1
            COMPONENTS
            &END
            &dos
            filename v.dos
            &end
            #&band_structure
            #FILE_NAME v-hse.bs
            #&KPOINT_SET
            #UNITS B_vector
            #SPECIAL_POINT 0 0 0 #gamma
            #SPECIAL_POINT 0 0 0.5  #z
            #SPECIAL_POINT 0 0.5 0.5   #T
            #special_point 0 0.5  0    #Y
            #special_point 0.5 0.5 0   #S
            #SPECIAL_POINT 0.5 0 0     #X
            #special_point 0.5 0 0.5   #U
            #special_point 0.5 0.5 0.5 #R
            #special_point 0 0 0       #gamaa
            #NPOINTS 60
            #&END
            #&end
   &End print
   &END DFT
   &SUBSYS
     &CELL
       A     1.9708200000000001E+01    0.0000000000000000E+00   
 0.0000000000000000E+00
       B     0.0000000000000000E+00    8.0732999999999997E+00   
 0.0000000000000000E+00
       C     0.0000000000000000E+00    0.0000000000000000E+00   
 9.9544999999999995E+00
       PERIODIC  XYZ
       MULTIPLE_UNIT_CELL  1 1 1
     &END CELL
     &COORD
     #coord omited
     &END COORD
     &KIND Pb
       BASIS_SET DZVP-MOLOPT-SR-GTH
       BASIS_SET aux_fit cFIT9
       ELEMENT Pb
       POTENTIAL GTH-PBE
       &POTENTIAL
2 2
0.6175000000000000E+00 1  0.4672384280000000E+01
3
0.6223588100000000E+00 3  0.8799176800000000E+00  0.2081147840000000E+01 
-0.1431257100000000E+01
-0.5014690160000000E+01  0.3695489940000000E+01
-0.2933204210000000E+01
0.8120020200000000E+00 2  0.1534567900000000E+00  0.4788978500000000E+00
-0.5666395800000000E+00
0.1025015250000000E+01 1  0.3017020600000000E+00
       &END POTENTIAL
     &END KIND
     &KIND C
       BASIS_SET DZVP-MOLOPT-SR-GTH
       ELEMENT C
       POTENTIAL GTH-PBE
       &POTENTIAL
2 2
0.3384712400000000E+00 2 -0.8803673979999999E+01  0.1339210850000000E+01
2
0.3025757500000000E+00 1  0.9622486650000001E+01
0.2915069400000000E+00 0
       &END POTENTIAL
     &END KIND
     &KIND H
       BASIS_SET DZVP-MOLOPT-SR-GTH
       ELEMENT H
       POTENTIAL GTH-PBE
       &POTENTIAL
1
0.2000000000000000E+00 2 -0.4178900440000000E+01  0.7244633100000000E+00
0
       &END POTENTIAL
     &END KIND
     &KIND I
       BASIS_SET DZVP-MOLOPT-SR-GTH
        BASIS_SET aux_fit cFIT9
       ELEMENT I
       POTENTIAL GTH-PBE
       &POTENTIAL
2 5
0.5600000000000001E+00 1  0.8207101570000001E+01
3
0.5319281300000001E+00 3  0.2308145810000000E+01  0.1003909330000000E+01 
-0.9591560600000000E+00
-0.2856108820000000E+01  0.2476530300000000E+01
-0.1965684980000000E+01
0.5891824400000000E+00 2  0.9064821900000000E+00  0.4250706000000000E+00
-0.5029503200000000E+00
0.7397214700000000E+00 1  0.4791945800000000E+00
       &END POTENTIAL
     &END KIND
     &KIND N
       BASIS_SET DZVP-MOLOPT-SR-GTH
       ELEMENT N
       POTENTIAL GTH-PBE
       &POTENTIAL
2 3
0.2837905100000000E+00 2 -0.1241522559000000E+02  0.1868095920000000E+01
2
0.2554050000000000E+00 1  0.1363026257000000E+02
0.2454945300000000E+00 0
       &END POTENTIAL
     &END KIND
     &TOPOLOGY
       NUMBER_OF_ATOMS  84
       MULTIPLE_UNIT_CELL  1 1 1
     &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL



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