2015-07-09 17:06 GMT+00:00 Nadia Salami <[email protected]>: > Dear Transiesta users, > > I want to calculate the transmission coefficient of electron as a function > of energy for some systems, I have set up them in same way. But when I do > transiesta calculations for the scattering region of them, the following > values for two systems of them appear. > > Qsol,Qtot: 1803.764 1277.000 1.000 > > and > > Qsol,Qtot: 1798.801 1268.000 1.000 > > I know that whenever Qsol and Qtot are different, transiesta calculation > doesn't converge. What are the reasons of the difference? > Either you have an ill-defined system, i.e. you do not comply to the rules of constructing an electrode-device-electrode setup, or you use extremely bad calculation parameters for transiesta.
> How can I get rid of the problem? It will be highly appreciated your > comments and suggestions. > 1) Check that your system is complying to the requirements for a transiesta calculation (check the manual), 2) check the convergence parameters as per your latest mail. As with any other DFT calculations, convergence tests are to ensure converged results. > > Thanks in advance. > Best regards. > Nadia Salami > > -- Kind regards Nick
