I_V curve calculation did not converge after 0.2V bias

[alokrs]

My IV curve calculation is not converging after bias of 0.2V. In device structure, I have a substitutional doped Cr atom in cental region(3 layer of MoS2). Calculation with no doping is converging well but not with doped structure.

[Ulrik G. Vej-Hansen]

Please see our guide regarding convergence of NEGF calculations: https://docs.quantumwise.com/technicalnotes/negf_convergence_guide/negf_convergence_guide.html

[alokrs]

I have followed the above mentioned guide. I have used equivalent bulk method also, k-point along C direction is 141. you can have a look at the attached input script for detail inputs given by me. If anything wrong please suggest. I have observed that charges build up near the electrode(lower index atom and highest index atoms). please suggest for improvement.

[Ulrik G. Vej-Hansen]

Could you please post also the log-file? Which version are you using? My guess is that you need slightly longer electrodes.