On May 15, 2010, at 9:50 , shudong wang wrote: > What is the problem? there is no problem. Extrapolation should be used only for molecular dynamics. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222