&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT sic_energy
  RUN_TYPE ENERGY
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 5000
    TEMPERATURE 350.0
    TIMESTEP 0.5
    &THERMOSTAT
      &NOSE
        LENGTH 3
        MTS 2
        TIMECON 100.0
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD 4
      &END EACH
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    CHARGE 1
    ! ROKS
    LSD
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 100
    &END MGRID
    &PRINT
      &E_DENSITY_CUBE ON
        &EACH
          MD 20
        &END EACH
      &END E_DENSITY_CUBE
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-10
      EXTRAPOLATION_ORDER 3
      WF_INTERPOLATION PS
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 3
      SCF_GUESS ATOMIC
      &OT
        ! ROTATION
        ! PRECONDITIONER FULL_SINGLE
      &END OT
    &END SCF
    &SIC
      SIC_METHOD MAURI_SPZ
      SIC_SCALING_A 0.2
      SIC_SCALING_B 0.0
    &END SIC
    &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
      MASS 2.0
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
