[Smeagol-discuss] Strange transmission

[Ivan Rungger]

Dear Xiaonhong,

  I went through your input file, there is a problem in the atomic
coordinates. In smeagol you need one slice of leads on each side of the
scattering region, you only add 4 c atoms on each end, but you have to
add at least 8.

Cheers,

 Ivan


XIAOHONG ZHENG wrote:
> Hello, Dear All,
>
> I am trying a simple system to get familiar with Smeagol. This system is
> a benzene molecule connected to a carbon atomic chain. I compared the
> result of smeagol with that of TranSIESTAC.
>
> The transmission for the lead ( an infinite lead)  is perfect except for
> a small shift of the Fermi energy. Both of these two methods give the
> same results. However, the transmission for the chain/benzene/chain
> system is totally different. I know the result of the TranSIESTAC is
> right since I use another method and also I get this figure. I think
> there must be some mistakes in my input file for the scattering region.
> I checked for several times but I cannot find where is the mistake. I
> have attached the input files and the figures to this email. Could you
> help me to have a look into it and show me what's wrong in it, please?
>
> Thank you very much!
>
> Sincerely,
> Xiaohong
>   


-- 
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Ivan Rungger,

School of Physics,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-6088454  
Email: runggeri at tcd.ie

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