[Smeagol-discuss] Smeagol current calculation results comparison

[Ivan Rungger]

Dear Maresh,

  the wire has about 1 quantum of conductance (transmission =1), so that
the current at 1 volt is about

I=1/12900 A = 77 microAmpere

This is approximately what smeagol gives as result. This system is
unphysical anyway, since you can not apply one Volt on such a 1D chain,
it is just an example to test the code. It is therefore probably not the
best system to compare results at finite bias for different codes.

Cheers,
 
Ivan

Maresh Kubar wrote:
> Dear Smeagol users,
>  
> I've just installed Smeagol and tried the Au nanowire example provided
> by the package. The current calculation is as follows (.CUR file)
>  
> 0.00000000D+00    0.00000000D+00
> 0.24148777D-01     0.25318921D-04
> 0.48728283D-01     0.50981350D-04
> 0.73308789D-01     0.76277083D-04
>  
> Thus, as I understand, for a bias of 1V, the current is  
> 7.6277083E-05. Is it right?
>  
> On the other hand, as we have a license of Transiesta program
> (Atomistix ATK) for two-probe calculation, I have made an input file
> describing the Au nanowire of the example of Smeagol. The input file
> of ATK for Au nanowire I have created is attached to this mail. I have
> applied a 1V bias to nanowire just as in Smeagol. The output of ATK is
> also given as attachement. But I get a current value of 
> 3.4018175915e-005 A.  That is lower than the half of the value
> calculated using Smeagol. Where can this difference come from?
>  
> Thank you for your interest.
>  
> Maresh Kubar
>  
>  
>  
>  
>  
>
>
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>
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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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