Dear Azar Please look at the z-direction electrode length.
Regards Rajan On Tue, Dec 22, 2015 at 1:43 AM, Nick Papior <[email protected]> wrote: > It really is hard to say what you have done wrong. > > 1. Start by doing your electrode calculations, > 2. Assert that the electrodes actually has the properties that you expect > (check band-structure etc) > 3. Check that your electrode is not too long and not too short in the semi > infinite direction. > 4. Then, and only then, can you start by creating your device. > 5. A pristine system can ALWAYS be created by extending an electrode 3 > times, 1 left, 1 device and 1 right. If this is not immediately clear, I > would highly suggest you to read how the surface self energies are > calculated, re-read the Brandbyge paper and find the references for the > self energy calculations. > > 2015-12-22 10:35 GMT+01:00 azar ostovan <[email protected]>: > >> Dear transiesta users >> I studied on the transport properties of the zigzag nano ribbons as >> recognized as electrode in and Benzothiadiazole as device. >> Here we decide to determine the correct numbers of nano ribbons that must >> be include in the scattering zone, but I couldn’t see any converges in the >> spectral properties. >> I consider the 20 atoms electrodes, the scattering zones have 43, 63 and >> 83 atoms, respectively. >> I attached the spectrum of the three types of calculations and the input >> files. >> The calculations differ just in the number of layers that include in the >> scattering region. >> generally how i could find the spectrum of pristine system. >> thank you in advance >> Azar >> >> > > > -- > Kind regards Nick >
