&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 200
      NGRIDS 4
    &END MGRID
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      DENSITY_CUTOFF 1.0e-9
      DENSITY_SMOOTH_CUTOFF_RANGE 0
      FUNCTIONAL_ROUTINE NEW
      &XC_FUNCTIONAL
        &TPSS
        &END TPSS
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV NN50_SMOOTH
        XC_SMOOTH_RHO NONE
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
    &END CELL
    &COORD
    O   0.000000    2.000000    1.934413
    H   0.000000    1.242864    2.520545
    H   0.000000    2.757136    2.520545
    O   2.500000    2.000000    1.934413
    H   2.500000    1.242864    2.520545
    H   2.500000    2.757136    2.520545
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-tpss_new
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL
