[Smeagol-discuss] Zero Transmission when calculating bulk Nickel transport

[Ivan Rungger]

Hi Kamaram,

 the reason that you obtain 0 transmission coefficient is that your
scattering region contains too few atoms for a periodic system.

If Periodic is set to True, then the Hamiltonian matrix elements
connecting the first NL (where NL is the dimension of the unit cell of
the leads) orbitals to the last NL orbitals are set to 0. This has to be
done, because otherwise there would be a spurious interaction between
left and right lead for periodic systems. Therefore: if you have
periodic set to true, then your scattering region has to contain at
least 3*NL orbitals, in order to get correct results. It will also work
if you have exatly NL orbitals, but in that case you are just simulating
a leads unit cell.

Cheers,

 Ivan

Kamaram Munira wrote:
> I attached the fdf file for the scattering region. The lead Ef is -4.5eV.
> Any idea why I am getting Zero transmission?
>
> Thanks
> -Kam


-- 
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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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