[DFTB-Plus-User] single molecule transmission

Alessandro Pirrotta alessandro.pirrotta at chem.ku.dk
Tue Apr 5 10:20:21 CEST 2016

Dear Raha,

I have encountered this issue before. I think your only problem is the ordering of the atoms of your contacts.
Please, have a look at section of this guide<http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html>


Alessandro Pirrotta
PhD student

Faculty of Science
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø

DIR +45 21 18 11 90
MOB +45 52 81 23 41

alessandro.pirrotta at chem.ku.dk<mailto:alessandro.pirrotta at chem.ku.dk>

On 05 Apr 2016, at 08:54, Raha khalili <khadije.khalili at gmail.com<mailto:khadije.khalili at gmail.com>> wrote:


I am trying to find transmission of a single molecule sandwiched between two CNT electrodes. My calculations got converged but the final transmission order is very low, almost zero.
Here are attached the input and ouput files. Any help will be really appreciated.

Best regards,

Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran
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