On Oct 19, 2009, at 4:57 , Jun Dai wrote: > Is it possible or reasonable?
it is possible, but hardly reasonable. Virtual crystal approximation works for cases like A(x) B(1-x) substitutional alloys, when A and B are not too different. In your case A=Oxygen and B=nothing. Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
