Dear Mahmoud Generally I would advice to first do the 0 bias transiesta calculation and then continue with that DM for the calculation with a bias. It should (and most probably will) converge faster, although you can do it the way you propose. Secondly, if your bias is "very large", i.e. above .5 Volt it will probably also converge smoother by doing intermediate bias calculations. Say you want 1 V, then calculations at 0 V, 0.5 V and then the 1 V. (or if it is hard to converge then in steps of 0.25 V). All of this is of course system dependent.
Kind regards Nick 2013/9/25 mahmoud ali <[email protected]> > Dear siesta users, > In the example listed here about graphene nanoribbon, the authors said > transiesta runs for a given bias and it uses the converged density matrix > of the previous bias step for the next bias step. Now if I wish to run > transiesta for a given bias only, do I need to do it first for the zero > bias then use the DM for the given bias? > > Regards >
