[DFTB-Plus-User] single molecule transmission

Raha khalili khadije.khalili at gmail.com
Tue Apr 5 10:52:35 CEST 2016


Dear Alessandro,

Thank you for the reply. You are right. I've changed the atoms ordering of
electrodes several times. I'll check it again.

Best regards,
Raha

On Tue, Apr 5, 2016 at 12:50 PM, Alessandro Pirrotta <
alessandro.pirrotta at chem.ku.dk> wrote:

> 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 2.1.1.2 of this guide
> <http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html>
>
>
> http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html
>
>
> * Cheers, Alessandro *
> *Alessandro Pirrotta*
> PhD student
>
>
> *Faculty of Science*
> Department of Chemistry &
> Nano-Science Center
> University of Copenhagen
> Universitetsparken 5, C321
> 2100 Copenhagen Ø
> Denmark
>
> DIR +45 21 18 11 90
> MOB +45 52 81 23 41
>
> alessandro.pirrotta at chem.ku.dk
> http://nano.ku.dk/english/research/nanochemistry/solomon_group/
> www.ki.ku.dk
>
> On 05 Apr 2016, at 08:54, Raha khalili <khadije.khalili at gmail.com> wrote:
>
> Hello!
>
> 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,
> Raha
>
> --
> Khadijeh Khalili
> Nanotechnology group, Physics department, university of Mazandaran
> Babolsar, Iran
> <geom.gen><tunneling.dat><dftb_in.hsd.device><detailed.out>
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-- 
Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran
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