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

&GLOBAL
  PROJECT     Ar_neumann_yz_periodic_x_dirichlet_xaacyl
  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-6
        OR_PARAMETER 1.0
        NEUMANN_DIRECTIONS    YZ
        &DIELECTRIC
          DIELECTRIC_CONSTANT 1.50
          RHO_MIN    1.0E-4
          RHO_MAX    1.0E-3
          DERIVATIVE_METHOD cd3
        &END DIELECTRIC
        &DIRICHLET_BC
          &AA_CYLINDRICAL
            v_D         0.01
            parallel_axis  X
            xtnt        0.5 7.5
            base_center 4.0 4.0
            base_radius 3.5
            apx_type    INSCRIBED
            n_sides     6
            n_prtn      1 1
            thickness   0.45
            smoothing_width 0.08
            delta_alpha 0.12
          &END AA_CYLINDRICAL
        &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 80
      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    30
      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   300
        EPS_SCF   1.0E-5
        &MIXING
          ALPHA 0.2
        &END MIXING
      @ENDIF
      @IF ${OT}
        SCF_GUESS ATOMIC
        MAX_SCF   31
        EPS_SCF   1.0E-5
        &OT
          MINIMIZER DIIS
          PRECONDITIONER FULL_SINGLE_INVERSE
        &END OT
        &OUTER_SCF
          MAX_SCF 50
          EPS_SCF 1.0E-5
        &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
     Ar        4.0000000000        4.0000000000        4.0000000000
    &END COORD
    &KIND Ar
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q8
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
