Dear Leo, Thank you for your attention to this matter. We had lowered DM before asking question. We took your suggestion and copied DM and TSDE file from zero voltage. and also lowered the bias step. But the system is not still converging. Is the version of used package is important? what version do you suggest?
Best regards, Maryam Jamaati On Sun, Nov 11, 2018 at 12:32 AM Leonardo Fonseca <[email protected]> wrote: > Hello, > > First of all, I wonder why you are using so many k-points along z given > the size of this system in this direction. Regarding your question, I have > two suggestions: > > 1) lower your DM.mixing > 2) lower your bias step. Right now you should be taking your converged DM > or TSDE obtained at zero bias and using it as input for 0.2 eV calculation. > Maybe 0.2 is too large as step. Try 0.1 or even less > > Good luck! Leo > > Em sex, 9 de nov de 2018 às 19:00, maryam jamaati <[email protected]> > escreveu: > >> 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 >> >
