&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O-tpss_new
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    CHARGE +1
    LSD
    POTENTIAL_FILE_NAME 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
      &XC_FUNCTIONAL
        &MGGA_C_TPSS
        &END MGGA_C_TPSS
        &MGGA_X_TPSS
        &END MGGA_X_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
