@SET PS   IMPLICIT
@SET BC   MIXED_PERIODIC
@SET Diag 0
@SET OT   1
@SET LS   off
@SET RST  off

&GLOBAL
  PROJECT     H2O_mixed_periodic_aa_planar
  RUN_TYPE    ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &POISSON
      POISSON_SOLVER ${PS}
      &IMPLICIT
        BOUNDARY_CONDITIONS ${BC}
        MAX_ITER     300
        TOL          1.0E-4
        OR_PARAMETER 1.0E-01
        &DIELECTRIC
          DIELECTRIC_CONSTANT 78.36
          RHO_MIN    1.0E-4
          RHO_MAX    1.0E-3
          DERIVATIVE_METHOD cd5
        &END DIELECTRIC
        &DIRICHLET_BC
          &AA_PLANAR
            v_D       0.01
            PARALLEL_PLANE XZ
            INTERCEPT 7.5
            X_xtnt    0.5 7.5
            Z_xtnt    0.5 7.5
            n_prtn    3 1
            thickness 0.7
            smoothing_width 0.1
          &END AA_PLANAR
        &END DIRICHLET_BC
      &END IMPLICIT
    &END POISSON
    &PRINT
      &IMPLICIT_PSOLVER
        &DIELECTRIC_CUBE off
          STRIDE 1 1 1
        &END DIELECTRIC_CUBE
        &DIRICHLET_BC_CUBE off
          TILE_CUBES .false.
          STRIDE 1 1 1
        &END DIRICHLET_BC_CUBE
        &DIRICHLET_CSTR_CHARGE_CUBE off
          STRIDE 1 1 1
        &END DIRICHLET_CSTR_CHARGE_CUBE
      &END IMPLICIT_PSOLVER
      &V_HARTREE_CUBE off
        STRIDE 1 1 1
      &END V_HARTREE_CUBE
    &END PRINT
    &MGRID
      CUTOFF 150
      NGRIDS 4
      &RS_GRID
        DISTRIBUTION_TYPE DISTRIBUTED
      &END RS_GRID
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      LS_SCF ${LS}
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END DISTRIBUTION
    &END QS
    &LS_SCF
      MAX_SCF    3
      EPS_FILTER 1.0E-7
      EPS_SCF    1.0E-7
      MU        -0.20
      MIXING_FRACTION 0.45
      S_PRECONDITIONER      NONE
      REPORT_ALL_SPARSITIES off
      PERFORM_MU_SCAN       off
      PURIFICATION_METHOD   TRS4
    &END LS_SCF
    &SCF
      @IF ${Diag}
        SCF_GUESS ATOMIC
        MAX_SCF   3
        EPS_SCF   1.0E-5
        &MIXING
          ALPHA 0.2
        &END MIXING
      @ENDIF
      @IF ${OT}
        SCF_GUESS ATOMIC
        MAX_SCF   3
        EPS_SCF   1.0E-4
        &OT
          MINIMIZER DIIS
          PRECONDITIONER FULL_SINGLE_INVERSE
        &END OT
        &OUTER_SCF
          MAX_SCF 3
          EPS_SCF 1.0E-4
        &END OUTER_SCF
      @ENDIF
      &PRINT
        &RESTART ${RST}
          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         3.9999870401        3.5606769781        3.5606769833
     H         4.0000000491        3.4536015938        4.5327585878
     H         4.0000000214        4.5327585972        3.4536017371
    &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
