&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    BASIS_SET_FILE_NAME BASIS_ADMM
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF     100
      REL_CUTOFF  30
    &END MGRID
    &QS
      METHOD        GPW
      EPS_DEFAULT   1.0E-20
      EPS_PGF_ORB   1.0E-12
      EPS_FILTER_MATRIX 0.0e0
    &END QS
    &AUXILIARY_DENSITY_MATRIX_METHOD
      METHOD CHARGE_CONSTRAINED_PROJECTION
      ADMM_PURIFICATION_METHOD NONE
      EXCH_SCALING_MODEL MERLOT
    &END
    &SCF
      SCF_GUESS  RESTART
      EPS_SCF    1.0E-5
      MAX_SCF    8
      &OT
        MINIMIZER       DIIS
        PRECONDITIONER  FULL_SINGLE_INVERSE
      &END
      &OUTER_SCF
        EPS_SCF  1.0E-5
        MAX_SCF  20
      &END
    &END SCF
    &XC
      ! PURE HF
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
      &HF
        FRACTION   1.0000000
        &SCREENING
          EPS_SCHWARZ          1.0E-8
          SCREEN_ON_INITIAL_P  FALSE
        &END SCREENING
      &END HF
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom]   6.000  6.000  6.000
      PERIODIC  NONE
    &END CELL
    &COORD
O       0.000000    0.000000    -0.111000
H       0.000000   -0.744000     0.495000
H       0.000000    0.744000     0.495000
    &END COORD
    &KIND H
      BASIS_SET          DZVP-GTH
      BASIS_SET AUX_FIT  FIT3
      POTENTIAL          GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET          DZVP-GTH
      BASIS_SET AUX_FIT  FIT3
      POTENTIAL          GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT     H2O-admms
  PRINT_LEVEL MEDIUM
  RUN_TYPE    ENERGY
  ! TRACE
&END GLOBAL

