Hi!
For my calculation, there is a small but nonnegligible jump in the Veff(z) vs z at the scattering region-electrode boundary, which means that I do not have sufficient layers of electrode in the scattering region. According to what you said, therefore, 'Off' constraint seems to be more reliable in this case. (Correct? ) What is strange is, however, 'DensityMatrix' gives convergent solution for I(V) at V > 1.7V, while 'Off' does not give convergent solution at all at the high voltages !! Is'nt is strange that more reliable method ('Off') does not give a convergent solution, while less reliable ('Densitymatrix') method does.
Can you comment on this observation?
Thanks!