&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS
    &MGRID
      CUTOFF 100
      &RS_GRID
         MAX_DISTRIBUTED_LEVEL 5
      &END
      SKIP_LOAD_BALANCE_DISTRIBUTED
    &END MGRID
    &QS
      EPS_DEFAULT 5.8E-9
      EPS_KG_ORB 1.0E-6
      LS_SCF
      KG_METHOD
    &END QS
    &LS_SCF
      MAX_SCF     40
      EPS_FILTER  1.0E-6
      EPS_SCF     1.0E-7
      MU         -0.1
      PURIFICATION_METHOD TRS4
    &END
    &SCF
      EPS_SCF 1.0E-8
      SCF_GUESS ATOMIC 
    &END
    &XC
      &XC_FUNCTIONAL
        &PADE
        &END
        &KE_GGA
          FUNCTIONAL LLP
        &END
      &END
      &XC_GRID
        XC_DERIV SPLINE2
      &END
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 6.0 3.0
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587 H2O
    H   0.000000   -0.757136    0.520545 H2O
    H   0.000000    0.757136    0.520545 H2O
    H   2.000000    2.500000    0.000000 H2
    H   2.000000   -2.500000    0.000000 H2
    &END COORD
    &KIND H
      BASIS_SET SZV-MOLOPT-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
  EXTENDED_FFT_LENGTHS
&END GLOBAL
