x kgen -fbz Am 13.02.2016 um 19:43 schrieb Subhasis Samanta:
Dear Peter Blaha,I want to plot the three dimensional band dispersion (kx, Ky, and E). For this I need to know the energy eigen values of all the k-points (Not only the irreducible, but all) in the entire brillouin zone. How to directly extract the kx, ky, kz and corresponding E values from the scf calculation? -- best wishes Subhasis _______________________________________________ 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
-- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ 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
