[DFTB-Plus-User] Transport calculations issue

Alexander G. Kvashnin agkvashnin at gmail.com
Fri Jul 24 13:24:21 CEST 2015


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
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*Junior research scientistTechnological Institute for Superhard and Novel
Carbon Materials                                http://www.tisnum.ru/
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Russia=====================================================*
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