#CPQA INCLUDE subAr2.inc
#CPQA INCLUDE BASIS_SET
#CPQA INCLUDE POTENTIAL
&FORCE_EVAL
  METHOD EP
  &DFT
    &PRINT
      &DERIVATIVES
        FILENAME Ar2Forces
      &END
    &END
    &MGRID
      CUTOFF 200
      REL_CUTOFF 40
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EPS_GVG 1.0E-6
      EPS_RHO 1.0E-8
      EXTRAPOLATION LINEAR_P
    &END QS
    &SCF
      EPS_DIIS 0.1
      EPS_SCF 1.0E-6
      MAX_DIIS 4
      MAX_SCF 20
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &COORD
    Ar     0.000000  0.000000  0.000000
    Ar     1.000000  1.000000  2.000000
    &END COORD
    &KIND Ar
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q8
    &END KIND
  &END SUBSYS
  &EP
    comp_input subAr2.inc
    at_per_mol 1
    e0_only
  &END
&END FORCE_EVAL
&GLOBAL
  PROJECT Ar2
  PRINT_LEVEL MEDIUM 
  RUN_TYPE  DEBUG # ENERGY_FORCE # MD #
&END GLOBAL
&DEBUG
 DEBUG_STRESS_TENSOR F
&END
