Dear Eric May be variable-cell optimization has broken the starting symmetry of the cell. did you set cell dynamics='damp-w' ?
On Sat, Mar 19, 2011 at 6:15 AM, Eric Germaneau <germaneau at gucas.ac.cn>wrote: > I'm sorry I had to provide more details. > I use the last version (4.2.1). > I set ibrav=4, calculation='vc-relax' and cell_dofree = 'x' (I also tried > xy). > The program crash with the following message: > > * from checkallsym : error # 2 > not orthogonal operation* > > What I'd like to do is to optimized the lattice parameter "a" and keep "c" > constant. > Thanks, > > Eric. > > > > On 03/18/2011 03:30 AM, Paolo Giannozzi wrote: > > On Mar 18, 2011, at 18:24 , Eric Germaneau wrote: > > > I tried to set "cell_dofree" but the program complains. > > which version of which code complains how when you > set cell_dofree to what? > > --- > 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 listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > -- > * Be the change you wish to see in the world > * ? Mahatma Gandhi ? > > Dr. ?ric Germaneau <germaneau at gucas.ac.cn> > > College of Physical Sciences > Graduate University of Chinese Academy of Sciences > Yuquan Road 19A > Beijing 100049 > China > > * Please consider the environment before printing this email. > Consid?rez svp l'environnement avant d'imprimer cet email. * > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ========================================== Seyed Mojtaba Rezaei Sani Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel Lab: +98 311 391 3731 s.rezaeisani at ph.iut.ac.ir =========================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110524/bdf721c3/attachment-0001.htm
