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 >
