Dear Dr. Papior, Thanks so much for your reply. Must I do the energy convergence test? Thanks in advance, Best regards. Nadia Salami
On Fri, Jul 3, 2015 at 11:58 AM, Nick Papior <nickpap...@gmail.com> wrote: > As you said, convergence tests is the way to go. > > 2015-07-03 9:06 GMT+02:00 Nadia Salami <nadiasala...@gmail.com>: > >> Dear Dr. Papior, >> >> Thank you very much for your reply. >> I have applied these options, >> >> TS.BiasContour.Eta 0.00000001 Ry >> TS.BiasContour.NumPoints 10 >> >> But I don't know how to obtain the optimized value. >> >> Your Guidance will be highly appreciated. >> Thanks a lot. >> Best, >> Nadia Salami >> >> On Fri, Jul 3, 2015 at 10:55 AM, Nick Papior <nickpap...@gmail.com> >> wrote: >> >>> Please read the documentation for transiesta. >>> >>> In the currently released versions these keywords should peak your >>> interest: >>> TS.BiasContour.Eta >>> TS.BiasContour.NumPoints >>> >>> >>> 2015-07-03 5:33 GMT+02:00 Nadia Salami <nadiasala...@gmail.com>: >>> >>>> Dear Transiesta users, >>>> >>>> According to DOI: 10.1103/PhysRevB.65.165401, I know that the >>>> non-equilibrium part of density matrix must be evaluated for a finite level >>>> broadening and on a fine grid. I need to do convergence test in the level >>>> broadening and number of grid points. But I don't know how to do the >>>> convergence test? >>>> >>>> Any comments and guidance will be appreciated. >>>> Best, >>>> >>>> Nadia Salami >>>> >>>> >>>> >>>> >>> >>> >>> -- >>> Kind regards Nick >>> >> >> > > > -- > Kind regards Nick >
