&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2_H2O_LSKGaH_MO_grad
  RUN_TYPE ENERGY_FORCE
  &TIMINGS
    THRESHOLD 0.01
  &END TIMINGS
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME KG_POTENTIAL
    &ENERGY_CORRECTION
      ALGORITHM TRS4
      ENERGY_FUNCTIONAL HARRIS
      EPS_DEFAULT 1.E-5
      EPS_FILTER 1.E-8
      HARRIS_BASIS HARRIS
      &RESPONSE_SOLVER
        EPS 1.E-5
        EPS_FILTER 1.E-8
        METHOD MO_SOLVER
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END RESPONSE_SOLVER
      &XC
        &XC_FUNCTIONAL
          &PBE
          &END PBE
        &END XC_FUNCTIONAL
      &END XC
    &END ENERGY_CORRECTION
    &KG_METHOD
      TNADD_METHOD ATOMIC
    &END KG_METHOD
    &MGRID
      CUTOFF 100
      REL_CUTOFF 20
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      EPS_KG_ORB 1.0E-6
      KG_METHOD
      LS_SCF
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 100
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PADE
        &END PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES
    &END FORCES
    &STRESS_TENSOR
      COMPONENTS
    &END STRESS_TENSOR
  &END PRINT
  &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
      KG_POTENTIAL TNADD-PBE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      BASIS_SET HARRIS SZV-GTH
      KG_POTENTIAL TNADD-PBE
      POTENTIAL GTH-PADE-q6
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
