On Aug 1, 2009, at 9:12 , xirainbow wrote: > what about the interaction terms for atom 1 and atom 2 > in the zeroth unit cell? Fcc aluminum has one atom per unit cell --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222