Dear Gabriele, Thanks a lot for your quick response.
> First, why do you post you request within an existing thread that has nothing to do with your problem? < Sorry, for this mistake. It was an oversight on my side. > Where is the proof that the final symmetry is different from the initial one? < Here goes more direct proof: Initial symmetry : 48 Sym.Ops. (with inversion). Final symmetry : 6 Sym.Ops. (no inversion). > I think that you should not pay attention to differences of the order of 10^-9, < If we compare the final & initial positions given in my previous email, then we can see that the differences are quite large. These differences go away if we use Wentzcovitch Damped Dynamics, instead of BFGS. However, Damped Dynamics stops without convergence (50 iterations completed, stopping). Since this dynamics converge very slowly, I would like to know whether VC-RELAX with BFGS has the above capability of respecting the symmetry. Thanks & regards, Srijan K. CCMT Indian Institute of Science India 560012 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110214/38c1bf32/attachment-0001.htm
