Dear Guangping, ----- Original Message ----- Would you like to explain me what the "Naive supercell factors" and "Internal auxiliary supercell" actually mean? They are puzzling me a lot.
I don not think 2 mean there is only interactions between the nearest unitcells. Like what Yunpeng said, he got 1. Is that mean there is not any interactions between the nearest unitcells? That is definitely not. So I wondering what their exact meaning. I have searched much, but have few results. I don't know about Naive supercell factors (actually I never noticed the line so far...), but in the case of Internal auxiliary supercell I am prety sure that this is exactly what it means. If you run a calculation for an isolated atom or molecule, so that "System type = molecule", the Internal auxiliary supercell is 1 x 1 x 1. If Yunpeng has a 1 as third number, my guess is that the coordinates (or most lilely the lattice vectors) of his electrode are not correct. Riccardo
