Hi,
I have structure as attached and I check all the techniques that mentioned in the forum and tutorials to get convergence but i did not success. For short I check following options: increasing k points in x y and z, mesh cut off, electron temperature, history steps,circle points, Integral lower boundary and reduce damping factor. I use both DZP, SZP, LSDA, sGGA but i not get any divergence while bias is 1V. I got divergence with zero and 0.5V bias.
any idea how can i fix it?
thanks
rose