Thank you, Prof. Giannozzi. :) On 2 July 2011 01:58, Paolo Giannozzi <giannozz at democritos.it> wrote:
> > On Jul 1, 2011, at 18:37 , WANG Wei wrote: > > > Why are the total energy and press of the final step of vc-relax > > calculation different from those of the scf calculation using the > > same structure? > > this question has been asked 10^8 times. Either it is not the same > structrure, > or if it is the same, the plane wave basis set is not the same, for > reasons that > have been explained 10^8 times > > 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 > > > > > _______________________________________________ > 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/20110702/441da8aa/attachment.htm
