&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O_md
  RUN_TYPE MD
  &TIMINGS
    THRESHOLD 0.01
  &END TIMINGS
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 1
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME HFX_BASIS
    POTENTIAL_FILE_NAME POTENTIAL
    SORT_BASIS EXP
    &MGRID
      CUTOFF 100
      REL_CUTOFF 20
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 100
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &WF_CORRELATION
        GROUP_SIZE 2
        &INTEGRALS
          ERI_METHOD GPW
          &WFC_GPW
            CUTOFF 60
            REL_CUTOFF 20
          &END WFC_GPW
        &END INTEGRALS
        &LOW_SCALING
          MEMORY_CUT 2
        &END LOW_SCALING
        &RI
          &RI_METRIC
            POTENTIAL_TYPE IDENTITY
          &END RI_METRIC
        &END RI
        &RI_SOS_MP2
          QUADRATURE_POINTS 3
        &END RI_SOS_MP2
      &END WF_CORRELATION
      # Not a very useful functional, just for testing
      &XC_FUNCTIONAL
        &MGGA_X_TPSS
        &END MGGA_X_TPSS
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC [angstrom] 6.0 6.0 6.0
    &END CELL
    &KIND H
      BASIS_SET DZVP-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME H2O_gas.xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
