&FORCE_EVAL
  METHOD QS
  &DFT
    ! the EMSL basis set file contains all electron basis sets
    BASIS_SET_FILE_NAME  EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME  POTENTIAL
    ! spin polarization required for the XAS calculation
    LSD
    &MGRID
      NGRIDS 5
      CUTOFF 400
      REL_CUTOFF 60
    &END MGRID
    &QS
      ! Task: insert METHOD keyword to use gaussian and augmented plane wave method
      !METHOD GAPW
      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 20
      EPS_SCF 1.0E-5
      SCF_GUESS RESTART
     
      &MIXING
         METHOD BROYDEN_MIXING
         ALPHA 0.5
      &END MIXING

      &OUTER_SCF
        EPS_SCF 1.0E-5
        MAX_SCF 50
      &END OUTER_SCF
    &END SCF

    &XC
      &XC_FUNCTIONAL
        &PBE
        &END 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
         &END VDW_POTENTIAL
    &END XC

    &XAS
      RESTART F
      ! Task: specify below the METHOD to use to compute the XAS spectra
      ! half-core hole and the full core-hole are possible methods, choose transition potential half hole
      ! METHOD TP_HH
      
      DIPOLE_FORM   VELOCITY

      ! Task: include the STATE_TYPE keyword to specify the states to compute the spectra
      ! in NEXAFS experiments one looks at the excitation of the innermost-core shell
      ! STATE_TYPE 1s
      ! Task: include the ATOMS_LIST keyword for the calculation of XAS
      ! you can look at the list of atoms to include in the .xyz file for the snapshot
      ! In order to include atoms from X to Y use the syntax X..Y
      ! ATOMS_LIST 1..32
      ! This keyword indicates the number of virtual KS orbitals
      ! to compute the XAS
      ADDED_MOS     60

      ! Below we add another SCF section to perform the calculation of the XAS spectrum
      ! after having optimized the wave-function with GAPW     
      &SCF 
         EPS_SCF 1.0E-5
         MAX_SCF 100
         &MIXING
            METHOD BROYDEN_MIXING
            ALPHA 0.6
         &END MIXING

         &OUTER_SCF
           EPS_SCF 1.0E-5
           MAX_SCF 50
         &END OUTER_SCF
      &END SCF
      &LOCALIZE
      &END
      &PRINT
         &PROGRAM_RUN_INFO
         &END
         &RESTART
             FILENAME ./water
             &EACH
               XAS_SCF 15
             &END
             ADD_LAST NUMERIC
         &END
         &XAS_SPECTRUM
           FILENAME ./water
         &END
         &XES_SPECTRUM
           FILENAME ./water
         &END
      &END
    &END
  &END DFT
  &SUBSYS
    &TOPOLOGY
      COORD_FILE_NAME  water.xyz
      COORDINATE XYZ 
    &END TOPOLOGY
    &CELL
             ABC 9.8528 9.8528 9.8528 
    &END CELL
    ! Task: specify the BASIS_SET and POTENTIAL for the gapw calculation
    ! for both O and H we want to use the all-electron 6-31G* basis set
    &KIND H
      ! BASIS_SET 6-31G*
      ! POTENTIAL ALL
      ! number of points for the angular part of the grid, needed for GAPW
      LEBEDEV_GRID 80
      ! number of points for the radial part of the grid, needed for GAPW
      RADIAL_GRID 200
    &END KIND
    &KIND O
      ! BASIS_SET 6-31G*
      ! POTENTIAL ALL
      LEBEDEV_GRID 80
      RADIAL_GRID 200
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT_NAME WATER_XAS
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
  FLUSH_SHOULD_FLUSH T
&END GLOBAL