Dear Stefano Baroni and Gabriele Sclauzero: First of all, thank you very much for your detailed explanation :? I think I fully undertand it. First, the "kpoints.x" reduces the number of k-points according to parameter "ibrav". That means kpoints.x chooses the symmetry among 14 Bravais lattices. Second, the "pw.x" checkes all symmetry operations within a given Bravais lattice determined by kpoints.x. That means pw.x determines the symmetry among 7 crystal systems.
But, now I have a another question about bands.x. In the instruction of bands.x, it says: Presently it can calculate: (a) The expectation value of the spin operator on each spinor wave-function. (b) *The symmetry properties of each wavefunction*. The instruction of parameter "lsym" says: If .true. the bands are classified according to the irreducible representations of the small group of k. A file "filband".rap with the same format of "filband" is written. I want to know the symmetry properties obatained by "band.x" is based on 7 crystal systems, 14 Bravais lattices or 32 point groups. Once again, thank you very much ?? ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090811/e6e05ad2/attachment.htm
