On Feb 26, 2010, at 18:47 , Nicki Frank Hinsche wrote: > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.00 0.50 0.25 > Si 0.50 0.00 0.25 > Si 0.50 0.50 0.00 > Si 0.25 0.25 0.125 > Si 0.25 0.75 0.375 > Si 0.75 0.25 0.375 > Si 0.75 0.75 0.125 > Si 0.00 0.00 0.50 > Si 0.00 0.50 0.75 > Si 0.50 0.00 0.75 > Si 0.50 0.50 0.50 > Si 0.25 0.25 0.625 > Si 0.25 0.75 0.875 > Si 0.75 0.25 0.875 > Si 0.75 0.75 0.625
these should be in units of the lattice parameter, a=10.266 a.u.. The values for the c axis should be twice as big P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
