&GLOBAL
  RUN_TYPE     ENERGY
  PROJECT      FAPbI3-PDOS
  PRINT_LEVEL  LOW
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 600
      REL_CUTOFF 120
    &END MGRID
    &SCF
      EPS_SCF 5.0E-6
      SCF_GUESS RESTART
      MAX_SCF 1000
      &OT
        MINIMIZER CG
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          CALCULATE_C9_TERM .TRUE.
          REFERENCE_C9_TERM .TRUE.
          LONG_RANGE_CORRECTION .TRUE.
          PARAMETER_FILE_NAME  dftd3.dat
          REFERENCE_FUNCTIONAL  PBE
          R_CUTOFF 10.0
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
    &PRINT
      &PDOS
       NLUMO -1
       COMPONENTS
         &LDOS
            # Pb
            COMPONENTS
            LIST 8 20 32 44 56 68 80 92
         &END LDOS 
         &LDOS  
            # I
            COMPONENTS
            LIST 10 11 12 22 23 24 34 35 36 46 47 48 58 59 60 70 71 72 82 83 84 94 95 96
         &END LDOS    
         &LDOS   
            # N
            COMPONENTS
            LIST 2 3 14 15 26 27 38 39 50 51 62 63 74 75 86 87 
         &END LDOS    
         &LDOS   
            # C
            COMPONENTS
            LIST 1 13 25 37 49 61 73 85
         &END LDOS    
         &LDOS   
            # H
            COMPONENTS
            LIST 4 5 6 7 8 16 17 18 19 20 28 29 30 31 32 40 41 42 43 44 52 53 54 55 56 64 65 66 67 68 76 77 78 79 80 88 89 90 91 92                                                
         &END LDOS
       &END PDOS
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC  12.702   12.702   12.702
      ANGLES 90 90 90
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
        COORD_FILE_FORMAT PDB
        COORD_FILE_NAME ./FAPbI3_2x2x2.pdb
        &CENTER_COORDINATES
        &END
        CONN_FILE_FORMAT OFF
    &END TOPOLOGY
    &KIND N
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND Pb
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND I
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q7 
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
