&GLOBAL
  PROJECT O2-ROKS
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 3
    TIMESTEP 0.1
    TEMPERATURE 300.0
  &END MD
  &PRINT
    &STRUCTURE_DATA
      DISTANCE 1 2
    &END STRUCTURE_DATA
  &END
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    ROKS
    MULTIP 3
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-8
      EXTRAPOLATION USE_PREV_P
    &END QS
    &SCF

      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 6.0
      PERIODIC NONE
    &END CELL
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
    &COORD
      O  0.000000  0.000000  0.608000
      O  0.000000  0.000000 -0.608000
    &END COORD
    &PRINT
      &STRUCTURE_DATA
        DISTANCE 1 2
      &END STRUCTURE_DATA
      &KINDS
        BASIS_SET
        POTENTIAL
      &END KINDS
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL
