&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT He2_ddapc_constraint-2
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 300.0
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    CHARGE +1
    LSD
    POTENTIAL_FILE_NAME POTENTIAL
    &DENSITY_FITTING
      MIN_RADIUS 0.6
      NUM_GAUSS 1
    &END DENSITY_FITTING
    &MGRID
      CUTOFF 100
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
      &DDAPC_RESTRAINT
        ATOMS 1
        FUNCTIONAL_FORM CONSTRAINT
        STRENGTH 0.2
        TARGET 0.2
      &END DDAPC_RESTRAINT
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 4
      SCF_GUESS ATOMIC
      &OT
      &END OT
      &OUTER_SCF
        DIIS_BUFFER_LENGTH 3
        EPS_SCF 2.0E-6
        EXTRAPOLATION_ORDER 3
        MAX_SCF 2
        OPTIMIZER DIIS
        STEP_SIZE -1.0
        TYPE DDAPC_CONSTRAINT
      &END OUTER_SCF
    &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
