&GLOBAL
  PROJECT libvori_test_02
  RUN_TYPE md
  PRINT_LEVEL medium
&END GLOBAL

&MOTION
 &MD
  COMVEL_TOL 1.0E-4
  ENSEMBLE nve
  STEPS 3
  TEMPERATURE [K] 300.0
  TIMESTEP [fs] 0.50
 &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 240
    &END MGRID

    &QS
      EPS_DEFAULT 1.0E-12
    &END QS

    &SCF
      SCF_GUESS atomic
      MAX_SCF 30
      EPS_SCF 1.0E-7
      &PRINT
        &RESTART
          &EACH
            MD 0
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF

    &PRINT
      &VORONOI
        SANITY_CHECK
        OUTPUT_EMP
        REFINEMENT_FACTOR 1
      &END VORONOI
    &END PRINT

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 8.0 8.0 8.0
    &END CELL

    &COORD
O         -2.05324        0.38067       -0.16312
H         -1.33100        0.89052        0.28284
H         -1.82503       -0.56850        0.00122
O          1.30380        0.61328        0.87127
H          1.45893       -0.19270        0.31516
H          1.53008        1.37137        0.27775
    &END COORD

    &KIND H
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
      VDW_RADIUS 1.20
    &END KIND

    &KIND O
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
      VDW_RADIUS [pm] 160
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

