[DFTB-Plus-User] NEGF+XTB

[luca.sementa at pi.ipcf.cnr.it]

Dear Alessandro

the input file I used is reported here below. As you may check, this is 
derived from the test file test/app/dftb+/transport/Au-chain .
The original one runs correctly; the modified one does not.

Best Regards
Luca


----------------------------------------------------------------------
geometry = genformat {
<<< "Au-chain.gen"
}

Transport{
    Device{
      AtomRange=           1          12
      FirstLayerAtoms =      1     5     9
    }
    Contact{
      Id = "source"
      AtomRange=          13          20
      Potential [eV] = 0.0
      FermiLevel [eV] = -6.3051829983324215
    }
    Contact{
      Id = "drain"
      AtomRange=          21          28
      Potential [eV] = 0.0
      FermiLevel [eV] = -6.3051829983324215
    }
    #Task= ContactHamiltonian{
    #   contactId = "drain"
    #}
}

Hamiltonian = xtb {
   method = "GFN1-xTB"

   filling = Fermi {
     Temperature [K] = 0
   }

   KPointsAndWeights = SupercellFolding {
    1 0 0
    0 1 0
    0 0 1
    0.0 0.0 0.0
   }

   Electrostatics = Poisson {
     #Poissonbox [Angstrom] = 20.0 20.0 20.0
     MinimalGrid [Angstrom] = 0.4 0.4 0.4
     AtomDensityCutoff [Angstrom] = 7.05
     CutoffCheck = No
     SavePotential = Yes
     PoissonAccuracy = 1e-5
     BuildBulkPotential = Yes
     #RecomputeAfterDensity = Yes
   }

   #!Electrostatics = gammafunctional{}

   Eigensolver = GreensFunction{
      Verbosity = 51
      RealAxisPoints = 100
      EnclosedPoles = 3
   }

   #!Eigensolver = DivideAndConquer{}
}

Analysis{
   TunnelingAndDOS{
     EnergyRange [eV] = -0.0  0.0
     EnergyStep [eV] = 0.02
   }
}

!Analysis{}

Parallel = {
   Blacs{
     BlockSize = 4
   }

   # Allow OMP threads explicitely to test for hybrid parallelisation 
with
   # MPI-binary. (Check the manual before using this in production runs!)
   UseOmpThreads = Yes
}

options = {
   writeautotesttag = yes
   writeChargesAsText = yes
   readChargesAsText = yes
}

parseroptions = {
   parserversion = 6
}