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/f0ae27b1/attachment-0001.htm