Dear Maryam, Please consider to what it is recommended to do during different finite bias calculations: manual page 125. You could increase the MaxSCFIterations first, if it does not work during for example 5000 iteration, you can change either the value of DM.MixingWeight or DM.NumberPulay. I hope it helps you to solve the problem.
Regards, Esmaeil. On Fri, Nov 9, 2018 at 10:00 PM maryam jamaati <m.sjama...@gmail.com> wrote: > Dear Siesta users, > > We are trying to calculate the I-V characteristic of a hybrid structure. > For zero bias voltage Transiesta converges very fast. But for other bias > voltages it doesn't > converge even after 1000 step. The fdf file is attached. > I would be pleased if one could help us to solve the problem. > > Best regards, > Maryam Jamaati >
