[DFTB-Plus-User] Transport calculations issue

[Michael Foster]

This section of your input file looks correct (FYI, it would be helpful if
you posted the whole thing). Below is a complete input file that works for
me but for a different system:

Geometry = GenFormat {
<<< '10-10.gen'
}

Transport {
    Device {
      AtomRange = 1 600
    }
    Contact {
      Id = "source"
      AtomRange = 601 840
    }
    Contact {
      Id = "drain"
      AtomRange = 841 1080
    }
  Task = ContactHamiltonian{
     ContactId = "drain"
  }
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1e-8
  MaxAngularMomentum = {
    C ="p"
  }

  SlaterKosterFiles = Type2FileNames {
  Prefix = "/home/mefoste/DFTB+/DFTB_parameters/mio-0-1/"
  Separator = "-"
  Suffix = ".skf"
  }

  Filling = Fermi {
    Temperature [K] = 100.0
  }

  KpointsAndWeights = SupercellFolding{
   50 0 0
    0 1 0
    0 0 1
    0.0 0.0 0.0
  }
}


Hope this helps

On Fri, Jul 24, 2015 at 4:24 AM, Alexander G. Kvashnin <agkvashnin at gmail.com
> wrote:

> Dear DFTB+ users,
>
> I tried to stuudy how to perform a calculations of transport properties
> using DFTB+.
> I downloaded the DFTB+ NEGF executable file and also download the tutorial
> "Electronic Structure and Electron Transport in 2D Carbon Materials".
> I tried to run the example on the transport calculations of graphene
> nanoribbon from the example, but I faced with the following error:
>
> ERROR!
> -> Missing child: Geometry
> Path: dftb_in/Transport
> Line: 5-20 (File: dftb_in.hsd)
>
> Lines 5-20 are the lines where the configuration is defined
>
> Transport {
>     Device {
>       AtomRange = 1 136
>     }
>     Contact {
>       Id = "source"
>       AtomRange = 137 272
>     }
>     Contact {
>       Id = "drain"
>       AtomRange = 273 408
>     }
>   Task = ContactHamiltonian{
>      ContactId = "source"
>   }
> }
>
> I will be very appreciate if someone would please help me with this issue?
> Thank you in advance!
>
> --
> *Sincerely yours,*
>
> *Alexander G. Kvashnin *
>
>
> *=====================================================PhD Student Moscow
> Institute of Physics and Technology          http://mipt.ru/
> <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>*
> *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia*
>
>
>
>
>
> *Junior research scientistTechnological Institute for Superhard and Novel
> Carbon Materials                                http://www.tisnum.ru/
> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=>
> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190,
> Central'naya St. 7a, Troitsk, Moscow Region,
> Russia=====================================================*
>
>
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