&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    CHARGE 1
    ! ROKS
    LSD
    &SIC
       SIC_METHOD MAURI_SPZ
       SIC_SCALING_A 0.2
       SIC_SCALING_B 0.0
    &END
    &PRINT
      &E_DENSITY_CUBE ON
          &EACH
            MD 20
          &END
      &END E_DENSITY_CUBE
    &END
    &MGRID
      CUTOFF 100
    &END MGRID
    &QS
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 3
      &OT
        ! ROTATION
        ! PRECONDITIONER FULL_SINGLE
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2
        XC_SMOOTH_RHO NN50
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
ABC 5.0 5.0 5.0
    &END CELL
    &COORD
 O 3.0713602979 -1.3157858681 2.4419803831
 H 2.7730786427 -0.4320863106 2.6968928940
 H 3.7953621786 -1.1086339978 1.7878899080
    &END COORD
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
      MASS 2.0
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT sic_energy
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 5000
    TIMESTEP 0.5
    TEMPERATURE 350.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END
  &END MD
  &PRINT
   &VELOCITIES OFF
   &END
   &TRAJECTORY
     &EACH
       MD 4
     &END
   &END
  &END
&END MOTION
