&GLOBAL
  PROJECT H2O_pao_equi_hybrid
  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-8
      EPS_SCF 1.0E-8
      EXTRAPOLATION_ORDER 1
      MAX_SCF 25
      PURIFICATION_METHOD TRS4
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER NONE
      &PAO
        EPS_PAO 1.0E-6
        MAX_CYCLES 1000
        MAX_PAO 3000
        PARAMETERIZATION EQUIVARIANT
        PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm
        &LINE_SEARCH
          METHOD ADAPT
        &END LINE_SEARCH
        &PRINT
          &RESTART ON
          &END RESTART
        &END PRINT
      &END PAO
    &END LS_SCF
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &QS
      LS_SCF
    &END QS
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
      PERIODIC NONE
    &END CELL
    &COORD
      O         2.6116774290        4.1629472392        4.1629480502
      H         1.8450021896        4.5850871565        4.5850871241
      H         2.2373131663        3.5277354616        3.5277353471
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      PAO_BASIS_SIZE 4
      POTENTIAL GTH-PBE
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
      ! disable pao for Oxygen
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
