Dear all,<div> 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.</div><div><img alt="v.png" data-iml="2598387.799999997" width="534px" height="261px" src="cid:d18dddf0-fe36-4ab6-9b9f-ce94fdd75ed0"><br></div><div> 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?</div><div> The .inp file is attached below. Thank you a lot.</div><div><br></div><div> &GLOBAL<br> PRINT_LEVEL LOW<br> PROJECT_NAME v<br> RUN_TYPE energy<br> &END GLOBAL<br> &FORCE_EVAL<br> METHOD QS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL<br> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT<br> &SCF<br> MAX_SCF 128<br> EPS_SCF 3.0000000000000001E-06<br> ADDED_MOS 100<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &SMEAR T<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 3.0000000000000000E+02<br> &END SMEAR<br> &MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA 4.0000000000000002E-01<br> NBUFFER 8<br> &END MIXING<br> &END SCF<br> &QS<br> EPS_DEFAULT 1.0000000000000000E-10<br> &END QS<br> &MGRID<br> CUTOFF 4.0000000000000000E+02<br> REL_CUTOFF 5.5000000000000000E+01<br> &END MGRID<br> &XC<br> DENSITY_CUTOFF 1.0000000000000000E-10<br> GRADIENT_CUTOFF 1.0000000000000000E-10<br> TAU_CUTOFF 1.0000000000000000E-10<br> &XC_FUNCTIONAL NO_SHORTCUT<br> &HYB_GGA_XC_HSE06<br> &END <br> &END XC_FUNCTIONAL<br> #&VDW_POTENTIAL<br> #POTENTIAL_TYPE PAIR_POTENTIAL<br> #&PAIR_POTENTIAL<br> #TYPE DFTD3<br> #PARAMETER_FILE_NAME dftd3.dat<br> #REFERENCE_FUNCTIONAL PBE<br> #&END PAIR_POTENTIAL<br> #&END VDW_POTENTIAL<br> &END XC<br> &POISSON<br> POISSON_SOLVER PERIODIC<br> PERIODIC XYZ<br> &END POISSON<br> &print<br> # &mo_cubes<br> #nhomo 2<br> #&end<br> &PDOS<br> NLUMO -1<br> COMPONENTS<br> &END<br> &dos<br> filename v.dos<br> &end<br> #&band_structure<br> #FILE_NAME v-hse.bs<br> #&KPOINT_SET<br> #UNITS B_vector<br> #SPECIAL_POINT 0 0 0 #gamma<br> #SPECIAL_POINT 0 0 0.5 #z<br> #SPECIAL_POINT 0 0.5 0.5 #T<br> #special_point 0 0.5 0 #Y<br> #special_point 0.5 0.5 0 #S<br> #SPECIAL_POINT 0.5 0 0 #X<br> #special_point 0.5 0 0.5 #U<br> #special_point 0.5 0.5 0.5 #R<br> #special_point 0 0 0 #gamaa<br> #NPOINTS 60<br> #&END<br> #&end<br> &End print<br> &END DFT<br> &SUBSYS<br> &CELL<br> A 1.9708200000000001E+01 0.0000000000000000E+00 0.0000000000000000E+00<br> B 0.0000000000000000E+00 8.0732999999999997E+00 0.0000000000000000E+00<br> C 0.0000000000000000E+00 0.0000000000000000E+00 9.9544999999999995E+00<br> PERIODIC XYZ<br> MULTIPLE_UNIT_CELL 1 1 1<br> &END CELL<br> &COORD<br> #coord omited<br> &END COORD<br> &KIND Pb<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> BASIS_SET aux_fit cFIT9<br> ELEMENT Pb<br> POTENTIAL GTH-PBE<br> &POTENTIAL<br>2 2<br>0.6175000000000000E+00 1 0.4672384280000000E+01<br>3<br>0.6223588100000000E+00 3 0.8799176800000000E+00 0.2081147840000000E+01 -0.1431257100000000E+01<br>-0.5014690160000000E+01 0.3695489940000000E+01<br>-0.2933204210000000E+01<br>0.8120020200000000E+00 2 0.1534567900000000E+00 0.4788978500000000E+00<br>-0.5666395800000000E+00<br>0.1025015250000000E+01 1 0.3017020600000000E+00<br> &END POTENTIAL<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> ELEMENT C<br> POTENTIAL GTH-PBE<br> &POTENTIAL<br>2 2<br>0.3384712400000000E+00 2 -0.8803673979999999E+01 0.1339210850000000E+01<br>2<br>0.3025757500000000E+00 1 0.9622486650000001E+01<br>0.2915069400000000E+00 0<br> &END POTENTIAL<br> &END KIND<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> ELEMENT H<br> POTENTIAL GTH-PBE<br> &POTENTIAL<br>1<br>0.2000000000000000E+00 2 -0.4178900440000000E+01 0.7244633100000000E+00<br>0<br> &END POTENTIAL<br> &END KIND<br> &KIND I<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> BASIS_SET aux_fit cFIT9<br> ELEMENT I<br> POTENTIAL GTH-PBE<br> &POTENTIAL<br>2 5<br>0.5600000000000001E+00 1 0.8207101570000001E+01<br>3<br>0.5319281300000001E+00 3 0.2308145810000000E+01 0.1003909330000000E+01 -0.9591560600000000E+00<br>-0.2856108820000000E+01 0.2476530300000000E+01<br>-0.1965684980000000E+01<br>0.5891824400000000E+00 2 0.9064821900000000E+00 0.4250706000000000E+00<br>-0.5029503200000000E+00<br>0.7397214700000000E+00 1 0.4791945800000000E+00<br> &END POTENTIAL<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> ELEMENT N<br> POTENTIAL GTH-PBE<br> &POTENTIAL<br>2 3<br>0.2837905100000000E+00 2 -0.1241522559000000E+02 0.1868095920000000E+01<br>2<br>0.2554050000000000E+00 1 0.1363026257000000E+02<br>0.2454945300000000E+00 0<br> &END POTENTIAL<br> &END KIND<br> &TOPOLOGY<br> NUMBER_OF_ATOMS 84<br> MULTIPLE_UNIT_CELL 1 1 1<br> &END TOPOLOGY<br> &END SUBSYS<br> &END FORCE_EVAL<br></div><div><br></div><div><br></div><div><br></div>
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