&GLOBAL
  PROJECT_NAME MgX ! TASK: change X to O or S
  RUN_TYPE ENERGY 
  PRINT_LEVEL LOW
  FLUSH_SHOULD_FLUSH .TRUE.
&END GLOBAL

&FORCE_EVAL
  METHOD QS

  &DFT
    !where to find all-electron basis sets and potentials
    BASIS_SET_FILE_NAME  EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME  POTENTIAL 
    UKS

    &MGRID
      NGRIDS 5
      CUTOFF 400
      REL_CUTOFF 60
    &END MGRID

    &QS
      METHOD GAPW ! using GAPW for all-electron calculations
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      MAP_CONSISTENT
      EPS_DEFAULT 1.0E-10
      ! algorithm to construct the atomic radial grid for GAPW
      QUADRATURE   GC_LOG
      ! parameters needed for the GAPW method, look at the manual for more details
      EPSFIT       1.E-4 ! precision to give the extension of a hard gaussian
      EPSISO       1.0E-12
      EPSRHO0      1.E-8
      LMAXN0       4
      LMAXN1       6
      ALPHA0_H     10 ! Exponent for hard compensation charge
    &END QS

    &SCF
      MAX_SCF 50
      EPS_SCF 1.0E-5
      SCF_GUESS ATOMIC
      ADDED_MOS 8

      &MIXING
         METHOD BROYDEN_MIXING
         ALPHA 0.5
      &END MIXING

    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL

      &XC_GRID
         XC_SMOOTH_RHO NN50
         XC_DERIV NN50_SMOOTH
      &END XC_GRID

      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          PARAMETER_FILE_NAME dftd3.dat
          TYPE DFTD3
          REFERENCE_FUNCTIONAL PBE
          R_CUTOFF [angstrom] 16
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC

    &XAS
      RESTART .FALSE.
      METHOD TP_HH ! transition potential half core hole
      DIPOLE_FORM VELOCITY 
      STATE_TYPE 1s ! excitation from 1s orbital (K-edge calculation)
      ATOMS_LIST 1 2 ! calculate absorption for 1st and 2nd atoms in the &COORD subsection
      ADDED_MOS 8

      &SCF
         EPS_SCF 1.0E-5
         MAX_SCF 200

         &MIXING
            METHOD BROYDEN_MIXING
            ALPHA 0.5
         &END MIXING

         &SMEAR
           ELECTRONIC_TEMPERATURE [K] 300
           METHOD FERMI_DIRAC
         &END SMEAR
      &END SCF

      &LOCALIZE
      &END LOCALIZE

      &PRINT
         &PROGRAM_RUN_INFO
         &END PROGRAM_RUN_INFO

         &RESTART
             FILENAME ./MgX ! TASK: change X to O or S
             &EACH
               XAS_SCF 20
             &END EACH
             ADD_LAST NUMERIC
         &END RESTART

         &XAS_SPECTRUM
           FILENAME ./MgX ! TASK: change X to O or S
         &END XAS_SPECTRUM

         &XES_SPECTRUM
           FILENAME ./MgX ! TASK: change X to O or S
         &END XES_SPECTRUM
      &END PRINT
    &END XAS
  &END DFT

  &SUBSYS
    &COORD
      X   x(X)   y(X)   z(X)
      Mg  x(Mg)  y(Mg)  z(Mg)  
    &END COORD

    &CELL
      PERIODIC XYZ
      ALPHA_BETA_GAMMA 60 60 60
      ABC A B C
    &END CELL

    &KIND Mg
      ELEMENT Mg
      BASIS_SET Ahlrichs-pVDZ
      POTENTIAL ALL ! all-electron calculations
      LEBEDEV_GRID 80
      RADIAL_GRID 200
    &END KIND

    &KIND X ! TASK: change X to O or S
      ELEMENT X ! TASK: change X to O or S
      BASIS_SET Ahlrichs-pVDZ
      POTENTIAL ALL ! all-electron calculations
      LEBEDEV_GRID 80
      RADIAL_GRID 200
    &END KIND
  &END SUBSYS
&END FORCE_EVAL