> > Dear Santos
Using vc-relax variable, all cell parameters ( distances and angles) are optimized so one may obtain some parameters lower than expected. Did you consider symmetry in your job or not? this would affect the resuls. I think that your obtained value is plausible. vc-relaxed calculation in quantum espresso works very well and effective. Best Wishes Masoud Nahali SUT > Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA > functional. My expectation was that all values of the calculated parameters > were > slightly higher than the respective experimental values. But, the angle > alpha > showed a value slightly lower. The experimental value is in degree, 103.32, > the > calculated value is 102.6. There is some inconsistency in this result? > > Sincerely, > A. S. Santos > > Univesidade Federal Fluminense > Niter?i-Rio de Janeiro-Brasil > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/19c8ccef/attachment.htm