The first three columns of "filename.spaghetti_ene" seem to represent the (kx,ky,kz) in the chosen path (by xcrysden) for band plot.However, they don't give the expected results. For example for a hexagonal structure, like MoS2,the angle Gamma-M-K is not 90 deg. Also Gamma-M is not equal to half of the reciprocal lattice vector a*. We appreciate any help.
Best Regard Hosein _______________________________________________ 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
