&GLOBAL
  PROJECT     Hplus_dbl_cstr_md
  RUN_TYPE    MD
  PRINT_LEVEL MEDIUM
  ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW
&END GLOBAL

&MOTION
  &MD
    STEPS 5
    TIMESTEP [fs] 0.125
    TEMPERATURE 300
    ENSEMBLE NVE
  &END
&END

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS

    CHARGE +1

    &POISSON
      POISSON_SOLVER IMPLICIT
      &IMPLICIT
        BOUNDARY_CONDITIONS MIXED_PERIODIC
        MAX_ITER     3000
        TOL          1.0E-12
        OR_PARAMETER 1.0E-00
        &DIELECTRIC
          DIELECTRIC_CONSTANT 1.0
          RHO_MAX    1.0e-3
          RHO_MIN    1.0e-4
          DERIVATIVE_METHOD cd7
        &END DIELECTRIC
        &DIRICHLET_BC
          &AA_PLANAR
            v_D      -3.00
            PARALLEL_PLANE YZ
            INTERCEPT 1.0
            Y_xtnt    0.0 7.9
            Z_xtnt    0.0 7.9
            n_prtn    1 1
            thickness 0.7
            smoothing_width 0.1
          &END AA_PLANAR
          &AA_PLANAR
            v_D       3.00
            PARALLEL_PLANE YZ
            INTERCEPT 7.0
            Y_xtnt    0.0 7.9
            Z_xtnt    0.0 7.9
            n_prtn    1 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 200
      NGRIDS 4
      &RS_GRID
        DISTRIBUTION_TYPE DISTRIBUTED
      &END RS_GRID
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      LS_SCF off
      &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
      SCF_GUESS ATOMIC
      MAX_SCF   31
      EPS_SCF   1.0E-6
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_ALL
      &END OT
      &OUTER_SCF
        MAX_SCF 50
        EPS_SCF 1.0E-6
      &END OUTER_SCF
      &PRINT
        &RESTART_HISTORY
          &EACH
            MD 1
          &END EACH
        &END RESTART_HISTORY
        &RESTART off
          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
      H         4.00        4.00        4.00
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
