Transiesta does not per default update the density in the electrode regions. So unless you have a really long extended electrode region "on-top" of your bulk electrodes, you should not see any difference.
"Bias" can be anything... "TS.BiasContour.NumPoints>30" is really an arbitrary number unless one knows the actual applied bias. I am not sure what you aim for, nor what you actually did.. I guess your reference charge density is that of a V=0? Secondly, using different electrodes requires (certainly will improve convergence) the use of buffer atoms as well as an additional flag for updating cross terms for the electrode and device region... 2015-09-10 16:22 GMT+00:00 Peter Cybertron <[email protected]>: > Hi, > > I am looking at the changes of charge density inside leads induced by bias > voltages. What I expected to see if the quick damping of the charge density > change, since I am using Au(001) and Ag(001) as leads. > As a first try, I built a Ag(001)|vacuum|Au(001) junction, and I indeed > observed the quick damping of delta charge density away from the vacuum. > Next, I fill MgO between Ag and Au and made Ag|MgO|Au junctions. For these > junctions, the delta charge density seems to have an non-damped oscillation > in the leads. I tried to include up to 12 atomic layers of Ag and Au in the > scattering region, but I still failed to observe the damping of the changes > of charge density. This results seem weird to me. I am using a 11-by-11 > kmesh, a 300 Ry cutoff, SZP basis for Ag and Au, and DZP for MgO. Default > transiesta parameters are used, except for TS.BiasContour.NumPoints>30 is > used. > > Please donot hesitate to write down your comments and suggestions? > > best, > Yun-Peng > -- Kind regards Nick
