&FORCE_EVAL
  METHOD Quickstep
  &DFT 
      BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS 
      POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS 
    &MGRID
      CUTOFF 50
    &END MGRID
    &QS
      EXTRAPOLATION_ORDER 3
    &END QS

    &SCF
      MAX_SCF 10
      EPS_SCF 1.0E-4
      SCF_GUESS ATOMIC
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
        N_DIIS 7
      &END OT

      &OUTER_SCF
        MAX_SCF 1
        EPS_SCF 1.0E-06
      &END OUTER_SCF
      &PRINT
        &RESTART
          LOG_PRINT_KEY
        &END
      &END
     &END SCF
     &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
     &END XC
     &POISSON
       POISSON_SOLVER MT
       PERIODIC NONE
       &MT
       &END
     &END
  &END DFT

  &SUBSYS
    &CELL
      ABC 8.00 8.00 8.00
      PERIODIC NONE
    &END CELL

    &COORD
  N         0.0593260455        0.0917881713       -0.0937926383
  C         1.2130060606        0.0157919530       -0.0162458915
  H         2.2699315443       -0.0784274375        0.0784786970
    &END COORD

    &KIND N
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q5
    &END KIND

    &KIND C
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND

    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT hcn_md
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 10
    TIMESTEP 0.5
    TEMPERATURE 50.0
    TEMP_TOL 100
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END
  &END MD
  &PRINT
    &RESTART
       &EACH
         MD     1
       &END
    &END
  &END
&END MOTION
