I am trying to do a I-V curve simulation for pristine graphene using DMOL3, however it seems, dmol3 is unable to converge the transport even for the simple graphene. Is there something I am missing?

I have made graphene itself as both the electrodes, I am using DFT semicore pesudopot,

k points of electrode as 25

mixing density - 0.02

max grid spacing - 0.5

buffer length - 12 A

orbital cutoff - 3.7

The electrode scf converges, however the transport scf doesn't.

I have tried changing k points (50), mixing density 0.015, max grid spacing to 0.2.

Nothing seems to be working.