
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &MGRID
      CUTOFF 200
      NGRIDS 4
      REL_CUTOFF 20
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EPS_GVG 1.0E-6
      EPS_PGF_ORB 1.0E-6
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 150
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &V_HARTREE_CUBE
         &EACH
           MD 2
         &END
         LOG_PRINT_KEY
      &END
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.000 6.000 6.000
    &END CELL
    &COORD
    O   -4.583297689         5.333952476         1.560053386
    O   -4.583297689         8.333952476         1.560053386
    H   -3.777665523         5.331555748        0.9431994470
    H   -5.081559801         4.589889965         1.176941208
    H   -3.777665523         8.331555748        0.9431994470
    H   -5.081559801         7.589889965         1.176941208
    &END COORD
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT H2O-md
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 5
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 1000.
        MTS 2
      &END NOSE
    &END
  &END MD
&END MOTION
