&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2_H2O_lsks
  RUN_TYPE ENERGY
  ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &LS_SCF
      EPS_FILTER 1.0E-6
      EPS_SCF 1.0E-7
      MAX_SCF 40
      MU -0.1
      PURIFICATION_METHOD TRS4
    &END LS_SCF
    &MGRID
      CUTOFF 100
      SKIP_LOAD_BALANCE_DISTRIBUTED
      &RS_GRID
        MAX_DISTRIBUTED_LEVEL 5
      &END RS_GRID
    &END MGRID
    &QS
      EPS_DEFAULT 5.8E-9
      EPS_KG_ORB 1.0E-6
      LS_SCF
      #      KG_METHOD
    &END QS
    #    &KG_METHOD
    #
    #    &END KG_METHOD
    &SCF
      EPS_SCF 1.0E-8
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PADE
        &END PADE
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2
      &END XC_GRID
    &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
