They are not explained as they are not used anywhere in transiesta, maybe they where used in older versions.
I have a very short answer about the convergence, I still think the paper is quite valuable in their explanation. As transiesta performs an integral with finite integration points you need to converge the number of integration points, for both the equilibrium contour and the non-equilibrium contour. Your biggest problem is the non-equilibrium contour as that cannot utilise the complex contour method and thus the integral has to be very fine close to the real axis. So here you need many points. Again, the paper provides details about each contour part. The manual links the different contour parts to transiesta variables. Kind regards Nick 2013/9/19 mahmoud ali <[email protected]> > Thank you Nick for your good answer. > I have found two parameters not explained in transiesta manual which I do > not know how they could affect the results, they are: > TS.RealContour.Emin > TS.RealContour.Emax > > Nick I have asked you before about the convergence tests in transiesta and > you have told me about the paper, but unfortunately I did not find what I > looking for. > > Regards > > > On Wed, Sep 18, 2013 at 2:10 AM, Nick Papior Andersen < > [email protected]> wrote: > >> Yes, that is transiesta shifts the Fermi levels of the systems to zero, >> and then it adjusts the fermi level by V/2 in both electrodes (with >> appropriate signs). >> This is a design choice of transiesta. >> The scattering regions Fermi level is shifted to be 0 so that the Fermi >> levels are "aligned" according to the bias. >> >> Kind regards Nick >> >> >> 2013/9/17 mahmoud ali <[email protected]> >> >>> Dear Transiesta Users, >>> As described in the manual, when there is a finite bias, the Fermi >>> energy of the left electrode is placed at V/2, and that of the right >>> electrode at -V/2. >>> So all systems will have the same position of fermi energy at V/2 for LE >>> and -V/2 RE?? >>> Is this correct? >>> >>> Yours >>> >>> >>> >> >
