#CPQA DEPENDS He2-all.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    WFN_RESTART_FILE_NAME RESTART
    CHARGE +1
    LSD
    &MGRID
      NGRIDS 1
      CUTOFF 150
    &END MGRID
    &QS
      ALPHA0_HARD 10
      EPS_GVG 1.0E-6
      EPS_PGF_ORB 1.0E-6
      EPSFIT 1.E-4
      EPSISO 1.0E-12
      EPSSVD 0.0
      EPSRHO0 1.E-8
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
      LMAXN0 2
      LMAXN1 6
      METHOD GAPW
      QUADRATURE GC_LOG
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 10
      SCF_GUESS RESTART
      &OT ON
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PADE
        &END PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
    &END CELL
    &COORD
    He 0.0 0.0 0.0
    He 2.0 0.0 0.0
    &END COORD
    &KIND He
      BASIS_SET DZVP-ALL-PADE
      LEBEDEV_GRID 50
      POTENTIAL ALL
      RADIAL_GRID 150
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT gapw_all_pade
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 3
    TIMESTEP 0.2
    TEMPERATURE 300.0
    &THERMOSTAT
      &NOSE
      &END
    &END
  &END MD
&END MOTION
