Hi, Convergence with ZGNR is a bit of a tough issue in fact. I also struggle with the 6-ZGNR myself. DZP basis and spin polarized system with small bandgap and quite flat bands near the gap is a tough problem. I played with DM mixing parameter and algorithm, played with temperature, played with cell sizes to avoid any eggbox issue, played with k-points, used DM kicking, increased-decreased cut-off values and still for bias voltage larger than 0.25 V, convergence is hell. I use the previously converged DM and TSDE from other lower bias calculations as well, to no avail.
If you succeed in getting convergence, please share your input parameters with us. Cheers
