&GLOBAL
  PRINT_LEVEL LOW
  PROJECT hcn_md
  RUN_TYPE MD
&END GLOBAL

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

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 50
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
      &MT
      &END MT
    &END POISSON
    &QS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 10
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        N_DIIS 7
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-06
        MAX_SCF 1
      &END OUTER_SCF
      &PRINT
        &RESTART
          LOG_PRINT_KEY
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &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
