On Jul 29, 2009, at 20:03 , 文沈 wrote: > Can you tell me which pseudopotential are you using? those on the quantum espresso web site P. -- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222