&GLOBAL
  PRINT_LEVEL low
  PROJECT CrSBr_open_shell
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    MULTIPLICITY 9
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    UKS TRUE
    &KPOINTS
      FULL_GRID T
      SCHEME MONKHORST-PACK 4 4 1
    &END KPOINTS
    &MGRID
      CUTOFF 400
      REL_CUTOFF 80
    &END MGRID
    &POISSON
      PERIODIC XYZ
    &END POISSON
    &PRINT
      &MOMENTS
        MAX_NMO 2
        &KPOINT_SET
          NPOINTS 1
          SPECIAL_POINT -0.375 -0.375 0.000
        &END KPOINT_SET
      &END MOMENTS
    &END PRINT
    &QS
      METHOD gpw
    &END QS
    &SCF
      ADDED_MOS 700
      EPS_SCF 1.0E+6
      MAX_SCF 100
      SCF_GUESS atomic
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
        ALPHA 0.2
        BETA 1.5
        METHOD BROYDEN_MIXING
        NBROYDEN 8
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.740980 3.546461 21.341806
      ALPHA_BETA_GAMMA 90 90 90
      PERIODIC XY
    &END CELL
    &COORD
      Cr       2.37049022       0.00000000       9.63697202
      Cr       0.00000000       1.77323028      11.70449892
      S        2.37049022       1.77323028      11.23841756
      S        0.00000000       0.00000000      10.10305256
      Br       2.37049022       1.77323028       7.83774116
      Br       0.00000000       0.00000000      13.50373080
    &END COORD
    &KIND Cr
      BASIS_SET DZVP-MOLOPT-SR-GTH
      MAGNETIZATION 4.0
      POTENTIAL GTH-PBE-q14
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Br
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
