&GLOBAL
  PROJECT H2O_pao_mixing
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &LS_SCF
      EPS_FILTER 1.0E-16
      EPS_SCF 0.0000000001
      EXTRAPOLATION_ORDER 1
      MAX_SCF 3
      PURIFICATION_METHOD TRS4
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER NONE
      &PAO
        EPS_PAO 1.0E-4
        MAX_CYCLES 4
        MAX_PAO 150
        MIXING 0.5
        PARAMETERIZATION EXP
        &LINE_SEARCH
          METHOD 3PNT
        &END LINE_SEARCH
      &END PAO
    &END LS_SCF
    &QS
      LS_SCF
    &END QS
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
      H   0.000000   -0.757136    0.520545
      H   0.000000    0.757136    0.520545
    &END COORD
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      PAO_BASIS_SIZE 4
      POTENTIAL GTH-PBE
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      PAO_BASIS_SIZE 1
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
