[Smeagol-discuss] Strange transmission

[XIAOHONG ZHENG]

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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