On Jun 12, 2008, at 8:31 , Min Seung Kyu wrote: > However, during the optimization, the bond length were getting > longer both LDA and GGA cases. longer by how much, and with respect to what? P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222