[DFTB-Plus-User] NEGF+XTB

[Benjamin Hourahine]

Hello Luca,

you will need to regenerate the files with contact information before the transport can be run.

The process is described in
https://dftbplus-recipes.readthedocs.io/en/latest/transport/carbon2d-trans.html#contact-calculation

The contact calculations will need something like

KPointsAndWeights = SupercellFolding {
    1 0 0
    0 1 0
    0 0 100
    0.0 0.0 0.0
   }

and both the electrostatics and Green's function blocks removed.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of luca.sementa at pi.ipcf.cnr.it <luca.sementa at pi.ipcf.cnr.it>
Sent: 14 April 2022 07:45
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] NEGF+XTB

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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
}
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