On May 8, 2010, at 11:41 , archygu wrote: > hi olga Sedelnikova, maybe you use different psudopotential, normal > conserving psudopotential mix with ultrasoft psudoptential together. > that is wrong. no, that is correct --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222