[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
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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