Dear Dr. Papior, Thank you very much for your useful guidance. I will check them and try to solve. Best regards.
On Fri, Jul 10, 2015 at 12:03 AM, Nick Papior <[email protected]> wrote: > > > 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 >
