And for other lattice systems have a look at the Bilbao Crystallographic Server's k-point and Brillouin zone page:
http://www.cryst.ehu.es/cryst/get_kvec.html which covers all the lattice types and space groups. (What can I say? They have graduate students, I don't.) On 03/29/2012 06:26 AM, Giuseppe Mattioli wrote: > Dear Olayinka > You cannot directly extract a band structure from a scf calculation. You > should already know the k- > point path connecting high-symmetry points (paths for cubic and hexagonal > systems can be found > here: http://cst-www.nrl.navy.mil/bind/kpts/index.html), and perform a > non-self-consistent > calculation to produce a band structure, as shown in > yourQE/examples/example01. > HTH > > Giuseppe > > On Thursday 29 March 2012 07:26:56 Olayinka, Samson A. wrote: >> I need to extract kpoints from my scf calculation in order to get the >> K_POINTS for my bands calculation. -- Michael J. Mehl Head, Center for Computational Materials Science Naval Research Laboratory Code 6390 Washington DC
