How can I calculate DOS for g-C3N4 more accurately?

I am working on g-C3N4 by SIESTA code. I optimized structure, E cut off and Monkhorst Pack(Na=3, Nb=3, Nc=1). I optimized Monkhorst Pack by single point calculations. I plotted band structure of...

11 November 2019 6,808 1 View