I am trying to understand the Quantum espresso input file and I intend to do DFT calculation on an Energetic material (TKX-50) consisting of C, H, O, AND N. I have seen that "smearing" should be set as occupation for metals, but what "Occupation" should be used for my material.
What occupation should be used for non metallic energetic materials in Quantum espresso?
Usually for materials with a band gap you can just not specify any option for
occupations and the calculation runs perfectly fine.
I'm not familiar with TKX-50, but if it is an insulator (with a wide band-gap) and you really want to specify
occupations you can use the