&GLOBAL
  PROJECT     H2plus2_implicit_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 +2

    &POISSON
      POISSON_SOLVER IMPLICIT
      &IMPLICIT
        BOUNDARY_CONDITIONS PERIODIC
        MAX_ITER     300
        TOL          1.0E-9
        OR_PARAMETER 1.0E-00
        &DIELECTRIC
          DIELECTRIC_CORE_CORRECTION .TRUE.
          DIELECTRIC_CONSTANT 2.0
          RHO_MIN    1.0e-4
          RHO_MAX    2.0e-3
          DERIVATIVE_METHOD cd7
        &END DIELECTRIC
      &END IMPLICIT
    &END POISSON

    &PRINT
      &IMPLICIT_PSOLVER
        &DIELECTRIC_CUBE off
          STRIDE 1 1 1
        &END DIELECTRIC_CUBE
      &END IMPLICIT_PSOLVER
      &V_HARTREE_CUBE off
        STRIDE 1 1 1
      &END V_HARTREE_CUBE
      &E_DENSITY_CUBE off
        STRIDE 1 1 1
      &END E_DENSITY_CUBE
      &TOT_DENSITY_CUBE off
        STRIDE 1 1 1
      &END TOT_DENSITY_CUBE
    &END PRINT
    &MGRID
      CUTOFF 250
      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 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         3.500   4.000   4.000
     H         4.500   4.000   4.000
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
