Dear Elie: This problem is just caused by the fact that the bands at each k point are not sorted according to their symmetry. It probably has been mentioned many times on this Forum. You can have a look at the difference between the magnitude sorting and symmetry sorting in the web page below: http://blog.sciencenet.cn/home.php?mod=space&uid=345795&do=blog&id=422819 where phonon dispersions of graphene are given as examples, and the basic algorithm should be applicable to the symmetry sorting of electronic band dispersions. I don't known whether the symmetry sorting of electronic band dispersions have been realized in QE. If not, I may do this job when time permits.
Hope this be of some use to you. Best Wishes! Yours Sincerely, L. F. Huang ------ ====================================================================== L.F.Huang ?????, Electronic Structure and Phonon Physics ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591440(office) Fax: 86-551-5591434 ====================================================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111204/74d42621/attachment.htm