@SET SCCS on
@SET DM cd5
@SET OT 0
@SET TD 1
&GLOBAL
  PRINT_LEVEL medium
  PROJECT H2O_sccs_td_cd5_fg
  RUN_TYPE energy
&END GLOBAL

&DEBUG
  DEBUG_FORCES yes
  DEBUG_STRESS_TENSOR no
  EPS_NO_ERROR_CHECK 1.0E-5
  STOP_ON_MISMATCH off
&END DEBUG

&MOTION
  &GEO_OPT
    MAX_DR 0.0001
    MAX_FORCE 0.00001
    MAX_ITER 200
    OPTIMIZER BFGS
    RMS_DR 0.00003
    RMS_FORCE 0.000003
  &END GEO_OPT
  &PRINT
    &RESTART
      BACKUP_COPIES 0
    &END RESTART
    &STRUCTURE_DATA
      ANGLE 1 2 3
      DISTANCE 1 2
      DISTANCE 1 3
      DISTANCE 2 3
    &END STRUCTURE_DATA
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  # STRESS_TENSOR analytical
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 240
      NGRIDS 4
      &RS_GRID
        DISTRIBUTION_TYPE distributed
      &END RS_GRID
    &END MGRID
    &PRINT
      &SCCS ${SCCS}
        &DENSITY_GRADIENT off
          &EACH
            QS_SCF 0
          &END EACH
        &END DENSITY_GRADIENT
        &DIELECTRIC_FUNCTION off
          &EACH
            QS_SCF 0
          &END EACH
        &END DIELECTRIC_FUNCTION
        &EACH
          QS_SCF 1
        &END EACH
        &POLARISATION_POTENTIAL off
          &EACH
            QS_SCF 0
          &END EACH
        &END POLARISATION_POTENTIAL
      &END SCCS
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-8
    &END QS
    &SCCS ${SCCS}
      ALPHA [N*m^-1] 0.0
      BETA [kbar] 0.0
      DELTA_RHO 2.0E-5
      DERIVATIVE_METHOD ${DM}
      DIELECTRIC_CONSTANT 78.36
      EPS_SCCS 1.0E-3
      GAMMA [mN/m] 0.0
      @IF ${OT}
      EPS_SCF 0.03
      @ENDIF
      @IF ${TD}
      EPS_SCF 0.3
      @ENDIF
      MAX_ITER 100
      # METHOD Andreussi
      METHOD Fattebert-Gygi
      MIXING 0.6
      &ANDREUSSI
        RHO_MAX 0.001
        RHO_MIN 0.0001
      &END ANDREUSSI
      &FATTEBERT-GYGI
        BETA 1.3
        RHO_ZERO 0.0004
      &END FATTEBERT-GYGI
    &END SCCS
    &SCF
      @IF ${TD}
      EPS_SCF 1.0E-3
      MAX_SCF 300
      SCF_GUESS atomic
      &MIXING on
        ALPHA 0.2
      &END MIXING
      @ENDIF
      @IF ${OT}
      EPS_SCF 1.0E-4
      MAX_SCF 31
      SCF_GUESS atomic
      &OT on
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF on
        EPS_SCF 1.0E-4
        MAX_SCF 50
      &END OUTER_SCF
      @ENDIF
      &PRINT
        &RESTART
          BACKUP_COPIES 0
          &EACH
            QS_SCF 10
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 8.0 8.0
    &END CELL
    &COORD
      O         4.9999870401        4.5606769781        4.5606769833
      H         5.0000000491        4.4536015938        5.5327585878
      H         5.0000000214        5.5327585972        4.4536017371
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
