[Smeagol-discuss] Smeagol current calculation results comparison

[Maresh Kubar]

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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