&GLOBAL
  PROJECT H2O-xrd
  PRINT_LEVEL low
  RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 120
    &END MGRID
    &PRINT
      &XRAY_DIFFRACTION_SPECTRUM
        FILENAME __STD_OUT__
        Q_MAX [angstrom^-1] 10.0
      &END XRAY_DIFFRACTION_SPECTRUM
    &END PRINT
    &QS
      ALPHA0_H 10.0
      EPS_DEFAULT 1.0E-8
      EPSFIT 1.0E-4
      EPSISO 1.0E-12
      EPSRHO0 1.0E-6
      EXTRAPOLATION USE_PREV_P
      LMAXN0 2
      LMAXN1 6
      MAP_CONSISTENT
      METHOD GAPW
      QUADRATURE GC_LOG
    &END QS
    &SCF
       
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 8.0 8.0
    &END CELL
    &COORD
      O  0.000   0.000   -0.111
      H  0.000  -0.744    0.495
      H  0.000   0.744    0.495
    &END COORD
    &KIND H
      BASIS_SET 6-31G*
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET 6-31G*
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
