Thank you Nick for answering me. When they said in the paper we need convergence to the number of points grid, which grid points they mean, is it the C or L contour.
Regards. On Friday, September 20, 2013, Nick Papior Andersen wrote: > 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 >>>> >>>> >>>> >>> >> >
