I want to make the structure file of alloy GaPxAs1-x ( x=0, 0.25, .05, 0.75,1). GaAs has zinc-blende structure?and this alloy (GaPxAs1-x ) can be made with setting P atoms in the sites of As atoms. I have a main question : should I make a supercell for these alloys or not, corresponding to the values of x( 0, 0.25, .05, 0.75,1). -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/c09938ce/attachment.htm>