I want to compute the electronic structure of a heterostructure composed of two 2D monolayers. I am stacking a TMD monolayer on top of a magnetic 2D monolayer. Both of them are semiconductors. Do I need to include smearing when I compute the electronic structure or not?

This post is a follow-up from here. The code and the plots can be found in the same folder as the script I executed here. Now I have implemented the Becke partitionning. And I have the following results for the energy of the system : But I don't have enough experience to know if it is due to the...