&GLOBAL
  PROJECT H2_H2O_LSKGaH_MO_an
  PRINT_LEVEL LOW
  RUN_TYPE CELL_OPT
  &TIMINGS
     THRESHOLD 0.01
  &END
&END GLOBAL
&MOTION
  &CELL_OPT
    MAX_ITER  1
  &END
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR  ANALYTICAL
  &PRINT
    &FORCES
    &END FORCES
    &STRESS_TENSOR
     COMPONENTS
    &END STRESS_TENSOR
  &END
  &DFT
    BASIS_SET_FILE_NAME  GTH_BASIS_SETS
    POTENTIAL_FILE_NAME  KG_POTENTIAL
    &MGRID
      CUTOFF  50
      REL_CUTOFF  20
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-10
      EPS_KG_ORB 1.0E-6
      KG_METHOD
      LS_SCF
    &END QS

     &ENERGY_CORRECTION
       ENERGY_FUNCTIONAL HARRIS
       HARRIS_BASIS HARRIS
       ALGORITHM TRS4
       EPS_DEFAULT 1.E-5
       EPS_FILTER 1.E-8
       &RESPONSE_SOLVER
         METHOD MO_SOLVER 
         PRECONDITIONER FULL_SINGLE_INVERSE
         EPS 1.E-5
         EPS_FILTER 1.E-8
       &END
       &XC
         &XC_FUNCTIONAL
           &PBE
           &END
         &END
       &END XC
    &END ENERGY_CORRECTION

    &KG_METHOD
      TNADD_METHOD ATOMIC    
    &END KG_METHOD

    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 100
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PADE
        &END
      &END
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 6.0 6.0 6.0
    &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-GTH
      BASIS_SET  HARRIS SZV-GTH
      POTENTIAL  GTH-PADE-q1
      KG_POTENTIAL TNADD-PBE
    &END KIND
    &KIND O
      BASIS_SET  SZV-GTH
      BASIS_SET  HARRIS SZV-GTH
      POTENTIAL  GTH-PADE-q6
      KG_POTENTIAL TNADD-PBE
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
