[Smeagol-discuss] Is this result reasonable?

[Ivan Rungger]

Dear Lianheng,
 
   I had a look at your files. You have added one slice of leads one
each side of the scattering region, but you have also relaxed the
coordinates of those atoms. They have to be identical to the ones of the
leads. This could be a source of error. Can you recalculate it with the
corrected coordinates for the first and last 10 atoms, and see the
results? Maybe also increase the number of poles, to something like 20.

  Can you write in more detail what you think is odd? I had a look at
your output file, at 10 energy points the program could not calculate
the self-energies, but apart from that it seems OK. Can you do a new
calculation with about 10 times more energy points (or more)?

Cheers,

 Ivan

Lianheng Tong wrote:
> Hi all,
>
> I made a zero-bias transmission coefficient calculation on a M-M-M
> junction, the leads are cylindrical and one dimensional in the
> z-transport-direction. I have relaxed the molecule and leads
> separately and then relaxed the contact-lead distances by hand -- i.e.
> changing the contact-lead distances while keeping the structures of
> the molecule and leads fixed.  The result obtained looks odd, but I
> checked the electrostatic potentials of the leads and the scattering
> section and they match. So I am wondering if you think the result
> looks reasonable?  There are quite large forces on the atoms when the
> transport calculation is turned on though.  I have attached the input
> and output files in a tarball.
>
> Many thanks,
>
> Regards,
>
> Lianheng
>
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-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
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