
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    LSD
    BASIS_SET_FILE_NAME /users/marcella/basis/ALL_BASIS_SETS
    POTENTIAL_FILE_NAME /users/marcella/basis/POTENTIAL
    &MGRID
      CUTOFF 280
      NGRIDS 1
    &END MGRID
    &QS
      ALPHA0_H 10
      EPS_GVG 1.0E-8
      EPS_PGF_ORB 1.0E-8
      EPSFIT 1.E-4
      EPSISO 1.0E-12
      EPSRHO0 1.E-8
      LMAXN0 4
      LMAXN1 6
      METHOD GAPW
      QUADRATURE GC_LOG
    &END QS
    &SCF
      EPS_DIIS 0.4
      EPS_SCF 5.0E-7
      MAX_SCF 20
      &MIXING
        METHOD DIRECT_P_MIXING
        ALPHA 0.4
      &END
      SCF_GUESS ATOMIC
    &END SCF
    &XAS
      ATOMS_LIST 1 4
      CONVERGENCE 0.00001
      EACH_STEP 1
      FNAME pippo
      LOCALIZE_WFN
      MAXSTEP 40
      METHOD TP_HH
      STATE_SEARCH 10
      STATE_TYPE 1s
    &END XAS
    &XC
      DENSITY_CUTOFF 1.0e-11
      &XC_FUNCTIONAL Blyp
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
    &COORD
     O        -1.5574991518        5.5615110942        1.6017385036
     H        -1.1071155404        4.9123357898        1.0055969642
     H        -2.4841650102        5.5320929304        1.2848208725
     O        -0.0936672407        3.6972834592       -0.0942506957
     H         0.3514665955        3.1856287764        0.6144874465
     H         0.6019083928        4.3150027824       -0.4056961815
    &END COORD
    &KIND O
      BASIS_SET 6-31G*
      LEBEDEV_GRID 70
      POTENTIAL ALL
      RADIAL_GRID 300
    &END KIND
    &KIND H
      BASIS_SET 6-31G*
      LEBEDEV_GRID 60
      POTENTIAL ALL
      RADIAL_GRID 300
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT xas_6-31Gs
  RUN_TYPE WFN_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
