#CPQA DEPENDS N3-1.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT

    WFN_RESTART_FILE_NAME RESTART
  BASIS_SET_FILE_NAME ../../../data/BASIS_SET
  POTENTIAL_FILE_NAME ../../../data/POTENTIAL

    ROKS
    &MGRID
      CUTOFF 200
    &END MGRID
    &PRINT
      &DFT_CONTROL_PARAMETERS
      &END DFT_CONTROL_PARAMETERS
    &END PRINT
    &QS
      EXTRAPOLATION PS 
      EXTRAPOLATION_ORDER 1
    &END QS
    &SCF
      MAX_SCF 5
      SCF_GUESS RESTART
      &OT ON
        ROTATION
      &END OT
    &END SCF
    &SIC
      sic_method MAURI_US
      SIC_SCALING_A 0.3
      SIC_SCALING_B 0.8
    &END SIC
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 5.0 5.0
    &END CELL
    &COORD
     N 0.0 0.0 0.0
     N -1.19 0.0 0.0
     N +1.19 0.0 0.0
    &END COORD
    &KIND N
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q5
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT N3
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP 0.5
    TEMPERATURE 300.0
  &END MD
&END MOTION
