I need to calculate the electron transport properties of a graphene 2D (5x5) periodic structure with various types of defects: one with a single nitrogen dopant, another with two different defects, and a third with three nitrogen dopants in pyridinic and pyrrolic configurations. I am using the DFTB+ module for this analysis. Is this module appropriate for these types of calculations?

I encountered a message stating "orthogonal basis is required" when setting up the job. When I select the orthogonal basis function, the cleave function becomes disabled. Can someone advise on how to build the electrodes and run the job successfully? Is it feasible to accomplish this with the existing module?