&GLOBAL
  RUN_TYPE     ENERGY
  PROJECT      FAPbI3-PBE0
  PRINT_LEVEL  MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_PBE0
    BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
    BASIS_SET_FILE_NAME BASIS_ADMM
    POTENTIAL_FILE_NAME GTH_POTENTIALS_PBE0
    &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
    &AUXILIARY_DENSITY_MATRIX_METHOD
       METHOD BASIS_PROJECTION
       ADMM_PURIFICATION_METHOD NONE
    &END AUXILIARY_DENSITY_MATRIX_METHOD    
    &XC
      &XC_FUNCTIONAL 
       &PBE
         SCALE_X 0.75
         SCALE_C 1.00
       &END
       &PBE_HOLE_T_C_LR
         CUTOFF_RADIUS 8.0
         SCALE_X 0.25
       &END PBE_HOLE_T_C_LR
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2_SMOOTH
      &END XC_GRID
      &HF
        FRACTION 0.25
        &SCREENING
           EPS_SCHWARZ 1.0E-11
           SCREEN_ON_INITIAL_P FALSE
        &END
        &INTERACTION_POTENTIAL
           POTENTIAL_TYPE TRUNCATED
           CUTOFF_RADIUS 6.0
           T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &MEMORY
           MAX_MEMORY 3000
           EPS_STORAGE_SCALING 0.1
        &END
      &END
      &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  PBE0
          R_CUTOFF 10.0
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC  12.814   12.532   12.676
      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 Pb
      BASIS_SET DZVP-MOLOPT-PBE0-GTH-q4
      BASIS_SET AUX_FIT FIT6
      POTENTIAL GTH-PBE0-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-PBE0-GTH-q1
      BASIS_SET AUX_FIT FIT3
      POTENTIAL GTH-PBE0-q1
    &END KIND
    &KIND N
      BASIS_SET DZVP-MOLOPT-PBE0-GTH-q5
      BASIS_SET AUX_FIT FIT3
      POTENTIAL GTH-PBE0-q5
    &END KIND
    &KIND C
       BASIS_SET DZVP-MOLOPT-PBE0-GTH-q4
       BASIS_SET AUX_FIT FIT3
       POTENTIAL GTH-PBE0-q4
    &END KIND
    &KIND I
      BASIS_SET DZVP-MOLOPT-PBE0-GTH-q7
      BASIS_SET AUX_FIT FIT6
      POTENTIAL GTH-PBE0-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
