Hi, I have obtained the band structure, PDOS and dielectric function of B12As2 with QE (pw.x/projwfc.x/epsilon.x). I need some advice in how to determine the symmetry of the band states (classes of symmetry at high-symmetry points and for every band). So far: - I can determine which orbitals contribute to which band form the projections (s, pz, px? etc of As and B) - I printed the character table (indeed it is D_3d) Should I visualize the wfs and see their symmetry (symmetry under inversion / under reflection from vertical plane associated with the Laporte selection rule)? Thanks in advance, Silvia
---------------------- Dr. Silvia Bakalova, Post Doctoral Researcher, HH Wills Physics Laboratory, Bristol, BS8 1TL, UK http://spectra.phy.bris.ac.uk/
