&GLOBAL
  PRINT_LEVEL LOW
  PROJECT wat-dim-apt-fdiff
  RUN_TYPE ENERGY
  #RUN_TYPE MD
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    CHARGE 0
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
      NGRIDS 2
    &END MGRID
    &POISSON
      PERIODIC XYZ
      POISSON_SOLVER PERIODIC
    &END POISSON
    &QS
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-3
      MAX_SCF 50
      SCF_GUESS ATOMIC
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL LDA
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PROPERTIES
    &LINRES
      &DCDR
        APT_FD
        # &PRINT
        #   &APT
        #     &EACH
        #       MD 5
        #     &END EACH
        #   &END APT
        # &END PRINT
      &END DCDR
    &END LINRES
  &END PROPERTIES
  &SUBSYS
    &CELL
      ABC [angstrom] 8.0 5.0 5.0
      PERIODIC XYZ
    &END CELL
    &COORD
      O     7.0414782577      8.1944693132     4.7203167161
      O     6.4136423281      6.9680225843     7.2942345321
      H     7.0024272528      9.1522284981     4.7945554450
      H     6.3623068415      7.9578974691     4.0821913660
      H     7.1357809996      6.4074215266     7.5863285535
      H     6.7003933205      7.3362896088     6.4455943873
    &END COORD
    &KIND DEFAULT
      BASIS_SET SZV-GTH
      POTENTIAL GTH-LDA
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

# &MOTION
#   &MD
#     STEPS 20
#     TIMESTEP 0.5
#     &THERMOSTAT
#       &CSVR
#         TIMECON 5
#       &END CSVR
#     &END
#   &END MD
# &END MOTION