On May 31, 2009, at 20:35 , Javier Camarillo Cisneros wrote: > The occupied factor between .1 to 1 is the factor of times that > a atom > appears on one position, shared with other atom. > For example, I need specified two different atom (Fe 25% and Ti > 75%) > to the same position at one octahedral site on Aurivillius crystal. > This crystal is formed to 196 atoms, so is not possible create 4 > times the lattice to incorporate at the same time the 3 Ti and the > 1 Fe.
than you need virtual crystal approximation. I don't know how satisfactory VCA can be in this case, though Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
