I calculated a band structure along gamma to Z (0 0 0.5). I have a lattice:
LatticeConstant 7.255775 Bohr %block LatticeVectors 4.1346376 0.000 0.0000 0.000 4.1346376 0.0000 0.000 0.000 1.0 %endblock LatticeVectors and %block BandLines 1 0.000 0.000 0.000 \Gamma 54 0.000 0.000 1.000 Z %endblock BandLines I used the default unit pi/a, where a is the lattice constant (7.255775 Bohr). But in the .bands file, the maximum k = 0.433, instead of 0.5 (in unit 2pi/c, here c=a). I am really confused. Who can tell me why? Thanks, Cherry ____________________________________________________________________________________ Finding fabulous fares is fun. Let Yahoo! FareChase search your favorite travel sites to find flight and hotel bargains. http://farechase.yahoo.com/promo-generic-14795097