Marcos, Thank you very much for the reply:
My system is a passivated (H) Si clathrate nanowire and i do not know if has a gap or not (maybe a small gap). All i kown is that the bare si46 nanowire does not have one. How to choose the following parameters for a given system: ON.ChemicalPotentialRc ON.RcLWF Karim Karim, I think OrderN works as long as your system has a gap. If your nanowire doesn't have one, you'll be in trouble there. If the first system is an isolated molecule, then it makes sense that OrderN works. If your nanowire is known to have a gap, then OrderN should work as well. Marcos
