&GLOBAL
  EXTENDED_FFT_LENGTHS .true.
  PRINT_LEVEL low
  PROJECT au-h2-au-1x1x1-1V-forces
  RUN_TYPE energy_force
&END GLOBAL

&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
      LIST 1..58, 65..113
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &KPOINTS
      EPS_GEO 1.e-8
      FULL_GRID ON
      PARALLEL_GROUP_SIZE 0
      SCHEME MONKHORST-PACK 1 1 1
      SYMMETRY OFF
      VERBOSE T
    &END KPOINTS
    &MGRID
      CUTOFF 300
    &END MGRID
    &POISSON
      PERIODIC xyz
    &END POISSON
    &QS
      EXTRAPOLATION LINEAR_P
    &END QS
    &SCF
      ADDED_MOS 100
      EPS_SCF 1e-6
      IGNORE_CONVERGENCE_FAILURE .true.
      MAX_SCF 1
      # it is advised to converge wave-function for the extended molecule first
      # and then start the trasport calculation using this converged wave-function
      SCF_GUESS atomic
      &MIXING
        ALPHA 0.3
        METHOD broyden_mixing
        NBUFFER 8
      &END MIXING
      &PRINT
        &RESTART off
        &END RESTART
      &END PRINT
      &SMEAR
        ELECTRONIC_TEMPERATURE [K] 300
        METHOD fermi_dirac
      &END SMEAR
    &END SCF
    &SMEAGOL
      # General variables
      DELTA 1e-4
      ENERGLOWESTBOUND [eV] -100.0
      # Print transmission coefficient
      #        TrCoefficients           T
      #        InitTransmRange [eV]    -10.0
      #        FinalTransmRange [eV]    10.0
      #        NTransmPoints            200
      #        TRC.EMDOS                T
      #        TRC.LeadsDOS             T
      # Matching of Hartree potential with the leads
      HARTREELEADSBOTTOM [eV] -1.0883885253E+001
      NENERGIMCIRCLE 16
      NENERGIMLINE 16
      # Set number of energy points for integrals.
      # Use (NEnergReal, NenergImCircle, NenergImLine, NPoles) >= (64, 32, 16, 16) for more accurate calculation.
      NENERGREAL 16
      NPOLES 16
      PROJECT_NAME au-h2-au-1x1x1-1V
      RUN_TYPE EMTransport
      # Set applied bias
      VBIAS [eV] 1.0
      # Other variables
      # Number of MPI sub-groups to parallelize over k-points
      #        EM.ParallelOverKNum 2
    &END SMEAGOL
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC 8.8671200 8.8671200 38.72
      PERIODIC xyz
    &END CELL
    &KIND Au
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      ELEMENT H
      POTENTIAL GTH-PBE-q1
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME em.xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
