Dear Paolo I know one of them is in Ry and another one in Ha,but when I compare them they are different scf: total energy = -243.33284101 Ry
CP: ekinc : 10.67409 10.67409 (AU) ekin : 153.58930 153.58930 (AU) epot : -458.58466 -458.58466 (AU) totel energy : -258.18270 -258.18270 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -258.18270 -258.18270 (AU) econs : -258.18270 -258.18270 (AU) pressure : -3.47982 -3.47982 (Gpa) volume : 488.11442 488.11442 (AU) Thanks On Thu, Jul 10, 2008 at 10:50 AM, Paolo Giannozzi <giannozz at democritos.it> wrote: > > On Jul 10, 2008, at 7:33 , Mansoureh Pashangpour wrote: > > > why total energy with scf run and CP run are different? > > because one is in Ry and one in Ha? > --- > Paolo Giannozzi, Dept of Physics, University of 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080710/13167c3a/attachment.htm
