! size can be tuned by setting NREP
! molecular clustering is an interesting parameter
@SET NREP 1
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    &PRINT
     &MULLIKEN OFF
     &END MULLIKEN
    &END PRINT
    &MGRID
      CUTOFF 175
      &RS_GRID
         MAX_DISTRIBUTED_LEVEL 5
      &END
      SKIP_LOAD_BALANCE_DISTRIBUTED
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      LS_SCF
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END
    &END QS
    &LS_SCF
      MAX_SCF    1
      EPS_FILTER 1.0E-6
      EPS_SCF    1.0E-6
      MU         0.15
      MIXING_FRACTION 0.45
      S_PRECONDITIONER MOLECULAR
      MATRIX_CLUSTER_TYPE MOLECULAR
      REPORT_ALL_SPARSITIES OFF
      PERFORM_MU_SCAN OFF
      PURIFICATION_METHOD SIGN
      SIGN_METHOD PROOT
      SIGN_ORDER 4
      S_SQRT_METHOD PROOT
      S_SQRT_ORDER 4
    &END
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &TOPOLOGY
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END
    &CELL
      ABC 9.8528 9.8528 9.8528
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END CELL
    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
    &COORD
   O       2.280398       9.146539       5.088696 H2O
   H       1.762019       9.820429       5.528454 H2O
   H       3.095987       9.107088       5.588186 H2O
    &END COORD
    &KIND H
      BASIS_SET SZV-MOLOPT-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-MOLOPT-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
    &PRINT
      &ATOMIC_COORDINATES OFF
      &END
      &MOLECULES OFF
      &END
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
  &TIMINGS
     THRESHOLD 0.000001
  &END
  EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 10000
&END GLOBAL
