use XCrysden to create your own path in k-space for the bandstructure plot go to the Bilbao crystallographic server to see the Brillouin zone for your space group
follow the steps suggested by W2WEB Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [sikander.physi...@gmail.com] Gesendet: Mittwoch, 14. Oktober 2015 09:00 An: A Mailing list for WIEN2k users Betreff: [Wien] Regarding bandstructure Resp. all I am facing one problem in calculating the band structure. I am using the wien2k code for my calculations, so when i calculated the band-structure it shows the direct band gap nature but the previously calculation where they use the Quantum-ESPRESSO code shows indirect band gap nature. I tried to plot with same symmetry points (VBM Y Z M G X) but unfortunately it does not exist with me. the structure is monoclinic (space group # 12). So please help me. Regards _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
