The reason for that is that after the bulk calculations of the electrodes are done, one has to couple these electrodes to the central region to impose open boundary conditions in device calculations (instead of periodic boundary conditions in bulk calculations). However, the electrodes are effectively longer than just the length of a principle layer, and this is reflected in the length of the electrode extensions.
As a matter of fact, this is how it has already been implemented in the coming release of QuantumATK-2018.06. You are totally right, the bulk calculation of electrodes can be done for a single principle layer only.
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If the question I made in English was rude, I would appreciate it if you let me know how to ask a question.
However, when the device calculation is set up, the right electrode Fermi level is shifted (and all energy eigenvalues along with it) such that the Fermi levels coincide at zero bias." "The Fermi levels of the left and right electrodes are not necessarily the same a priori, if for instance the electrodes consist of different materials or are doped differently. in Docs » ATK Manual » NanoLanguage Reference Manual » Classes » TransmissionSpectrum page said it is not converged.Īnd second question is when i use zero bias, Fermi energy of transmission curve is only Fermi energy of Au. When is use zero bias(0volt) it can converged.īut, when is use some bias for example 0,1 volts.