
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    LSD
    CHARGE +1
    &MGRID
      CUTOFF 100
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      MAX_SCF 3
      &OUTER_SCF
        TYPE NONE
        OPTIMIZER NONE
        EPS_SCF 1.0E-6
        MAX_SCF 3
      &END
      &OT
        PRECONDITIONER FULL_SINGLE
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 4.0 4.0
    &END CELL
    &COORD
    He   4.0  2.0 2.0
    He   2.0  2.0 2.0
    &END COORD
    &KIND He
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q2
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT HE2_RES
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP 0.5
    TEMPERATURE 300.0
  &END MD
&END MOTION

