On Aug 21, 2009, at 9:28 , Paolo Giannozzi wrote: > On Aug 20, 2009, at 21:03 , Mikiyas Tsegaye wrote: > >> and the acoustic and optical branches don't touch at the K-point > > they do. Some time ago I heard a similar claim. I verified that they > touch at K.
correcting myself: actually I verified that valence and conduction bands touch at K, not the behavior of phonon branches. Anyway: in http://www.fisica/uniud/it/~giannozz/public/ there are two files, graph0.tar.gz and graph1.tar.gz, containing a reduced version of your data (c/a=10, default ecutrho, smaller k- and q-point grids), with two equivalent cell descriptions (graph1 has all symmetries, graph0 is missing some) and what I think are the respective Gamma-K-M-Gamma lines (you know that they depend upon your lattice description, don't you?). I don't see anything wrong. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
