Dear Siesta users, I am using transiesta code to get the I-V characteristics of a 2D structure (defected AGNR sheet). All the calculations (electrode, transiesta and tbtrans) run perfectly for some lower values of applied voltages (0.0 V, 0.4 V and 0.8 V) but a problem regarding SCF convergence arises for 1.2 V.
I searched the siesta mail list for the solution and accordingly I changed my bias value for 1.2 V to 1.21 V but the problem persists. Could anyone suggest me why this is happening and how can I solve it even for other higher bias points?? I am eagerly waiting for your kind reply. Thanking you. With regards, Bibhas Manna Research Scholar IIT Kharagpur India
