On Sep 7, 2011, at 1:35 , Xijun Wang wrote: > There is an extra "ATOMIC_POSITIONS" section after the "final > coordinates". It is neither the final coordinates
why are you saying this? P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222