Dear Users, I am a new user and lack good understanding of the struct file.
My final goal is to get the converged densities for a multilayer structure of Fe-MgO-Fe system. If I have from literature, the relaxed bond-distances in angstroms along the Z-direction between Fe-Fe, Fe-O, MgO layers, is it possible to get the corresponding (x,y,z), the coordinates of individual atoms of the multilayer for the struct file ? I tried to do that, but it is not making sense. Alternatively, how is a multilayer geometry generated for Wien2k ? Do we do bulkwise and then try to join the inputs (configurations of the two bulk layers) in a sensible way, or can we build it with arbitrary coordinates ? When we generate the bulk as a whole what do 'lattice constants' correspond to ? It would be of great help if I can get some information on this, Thanks a lot, Best, Krish
