&FORCE_EVAL
  METHOD Quickstep
  &DFT
    POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS
    BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
    &MGRID
      ! CUTOFF 150
      CUTOFF 100
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-1
      MAX_SCF 3
      &OT
        ! PRECONDITIONER FULL_ALL
        ! ENERGY_GAP 0.01
      &END
      &OUTER_SCF
         EPS_SCF 1.0E-1
         MAX_SCF 3
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &MO_CUBES
         NLUMO 2
         WRITE_CUBE FALSE
      &END
    &END
  &END DFT
  &SUBSYS
    &CELL
      A 1.22800000 -2.12695839  0.00000000
      B 1.22800000  2.12695839  0.00000000
      C 0.00000000  0.00000000  6.69600000
    &END CELL
    &COORD
C    0.00000000  0.00000000  1.67400000
C    0.00000000  0.00000000  5.02200000
C    1.22800000  0.70898613  1.67400000
C    1.22800000 -0.70898613  5.02200000
    &END COORD
    &KIND C
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT graphite-lumo
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
 &MD
  TIMESTEP 0.5
  ENSEMBLE NVE
  STEPS    3
 &END
&END
