On Jun 18, 2009, at 14:28 , 潘登 wrote: > celldm(1)=2.4434, these are a.u., not A --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222