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
