In my opinion, your interpretations is not correct. Looking to your input: (0,0,0) ----> (0,0,1) ----> (0,1,1) ----> (0, 1, 0) really means:
Gamma(0, 0, 0) ----> (0, 0, 2PI/a) ----> (0, 2PI/a, 2PI/a) ----> (0, 2PI/a, 0) As the vector k is 2PI/a, Pi is a number, and a is the lattice vector that has units of Angstrons, so, the units of k are 1/Angstrons. []'s, @mps On Tue, Nov 4, 2014 at 7:00 AM, 邵德喜 <[email protected]> wrote: > Dear everyone: > Let's consider the case that the system type is a slab, then in the > INPUT.fdf I've set information about energy bands plot as follows: > BandLinesScale ReciprocalLatticeVectors > %block BandLines > 1 0 0 0 > 50 0 0 1 > 50 0 1 1 > 50 0 1 0 > %endblock Bandlines > and LatticeConstant as a. > Then, in my opinion, when the siesta run is completed the k points(kx,ky) > path is as: > > Gamma(0,0,0)------>X(2PI/a,0,0)-------->N(2PI/a,2PI/a,0)------->Y(0,2PI/a,0) > Is that all right? > In fact I'm a little confused of the unit of the k points in the OUTPUT. > Thanks in advance! >
