# References GPW
#            1   8.25275 eV
#            2  10.24447 eV
#            3  10.44004 eV
#
# References GAPW
#            1   8.27031 eV
#            2  10.28919 eV
#            3  10.46240 eV
#
# References GAPW
#            1   8.27117 eV
#            2  10.29085 eV
#            3  10.46211 eV
#
&GLOBAL
  PROJECT H2O_GAPW_XC
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &PROPERTIES
    &TDDFPT
       NSTATES      3
       MAX_ITER    10
       MAX_KV      10
       CONVERGENCE 1.0e-5
       &XC
         &XC_FUNCTIONAL PBE
         &END XC_FUNCTIONAL
       &END XC
    &END TDDFPT
  &END PROPERTIES

  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 400
    &END MGRID
    &QS
       METHOD GAPW_XC
    &END QS
    &SCF
      MAX_SCF 40
      SCF_GUESS ATOMIC 
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
       PERIODIC NONE
       POISSON_SOLVER MT
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC  6.0  6.0  6.0
      PERIODIC NONE
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587 H2O
    H   0.000000   -0.757136    0.520545 H2O
    H   0.000000    0.757136    0.520545 H2O
    &END COORD
    &TOPOLOGY
     &CENTER_COORDINATES
     &END
    &END
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
