&GLOBAL
  PRINT_LEVEL LOW
  PROJECT dftb3_h2o_kp_force
  RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
  DEBUG_FORCES T
  DEBUG_STRESS_TENSOR F
  DX 1.0e-4
  EPS_NO_ERROR_CHECK 1.0e-6
  STOP_ON_MISMATCH F
&END DEBUG

#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
  &DFT
    &KPOINTS
      FULL_GRID OFF
      SCHEME MONKHORST-PACK 2 2 2
      SYMMETRY ON
      VERBOSE T
    &END KPOINTS
    &POISSON
      PERIODIC XYZ
      POISSON_SOLVER PERIODIC
      &EWALD
        ALPHA 0.35
        EWALD_TYPE SPME
        GMAX 25
      &END EWALD
    &END POISSON
    &QS
      METHOD DFTB
      &DFTB
        DIAGONAL_DFTB3 T
        DISPERSION F
        DO_EWALD T
        HB_SR_GAMMA T
        SELF_CONSISTENT T
        &PARAMETER
          HB_SR_PARAM 4.0
          PARAM_FILE_NAME scc_parameter
          PARAM_FILE_PATH DFTB/scc
        &END PARAMETER
      &END DFTB
    &END QS
    &SCF
      EPS_SCF 1.0e-10
      MAX_SCF 500
      SCF_GUESS ATOMIC
      &MIXING
        ALPHA 0.2
        METHOD DIRECT_P_MIXING
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
      PERIODIC XYZ
    &END CELL
    &COORD
      O     0.000000    0.000000    0.000000
      H     0.758602    0.000000    0.504284
      H    -0.758602    0.000000    0.504284
    &END COORD
    &KIND O
      DFTB3_PARAM -0.14
    &END KIND
    &KIND H
      DFTB3_PARAM -0.05
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
