&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 3.0E-6
      MAX_SCF 3
      &OT
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL
         ENERGY_GAP 0.001
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &MO_CUBES
        NHOMO 1
        NLUMO 1 
      &END 
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      A 5.0 0.0 3.0
      B 1.0 5.0 0.0
      C 0.0 2.0 5.0
    &END CELL
    &COORD
    O   0.000000    2.000000    1.940000
    H   0.000000    1.250000    2.520545
    H   0.000000    2.757136    2.520545
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT rsgrid-dist-3
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
