> However, for calling the supercell program, a valid struct file has to > be present.
This struct file is the one for the completely ordered UZr2 structure -- hence you do have this file. The rest will be clear from the self-explanatory questions which the supercell program will ask you (have a look at www.wien2k.at as well, for Peter Blaha's introductory slides used at wien2k workshops -- this discusses the creation of supercells). Substitution of Zr-positions by U needs to be done only *after* the supercell has been created. Stefaan
