On Wed, Sep 7, 2011 at 4:54 AM, Paolo Giannozzi <giannozz at democritos.it> wrote: > > 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.
Because they are different. -XJ > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Department of Chemistry and Biochemistry, Concordia University 7141 Sherbrooke Ouest, Montreal, QC H4B 1R6 Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23