Prof. Giannozzi, It should be press=720 ! 72GPa. By the way, what are the values of ave, avec, e, eal, p, tv files in the vc-md calculations.
Sincerely yours, WANG On 30 June 2011 23:19, Paolo Giannozzi <giannozz at democritos.it> wrote: > > On Jun 30, 2011, at 14:08 , WANG Wei wrote: > > > press = 72000000.0D0, ! 72GPa > > really? > > --- > 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/20110630/abc80aae/attachment.htm
