Hi, I am trying to figure out a way to change the basis vectors for the fcc lattice given in the tutorial.
Rather than having the primitive basis vectors pointing to the (1 1 0), (1 0 1), (0 1 1) directions with length sqrt 0.5, I would like to instead define the structure in terms of vectors that point along the body diagonal (1 1 1), (1 1 -2), and (-1 1 0) directions. These vectors, I am guessing are no longer primitive and when I do the calculation, I do not get the same structure. Best Regards, Jeremy _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
