Hi. A few weeks ago I have the same problema that you. I write here that you need to calculate bands structure
WriteBands true BandLinesScale pi/a %block Bandlines 1 1.000 1.000 1.000 L 25 0.000 0.000 0.000 \Gama 30 2.000 0.000 0.000 X 10 2.000 0.500 0.500 U 35 0.000 0.000 0.000 \Gama %endblock block Bandlines The bands lines can be scaled by pi/a or Recipprocal Lattice Vectors. I think that it is more easy by ReciprocalLatticeVectors. But I think that according your data are scaled by pi/a. In systemlabel.bands are the bandlines. Then, you have to compile gnubands (utility directory): ./gnubands <systemlabel.bands> bandsoutput. Now, you have a file, use this file to plot bands stracture with gnuplots, xmgrace, sigmaplot, origin, matlab, ect. Coordinates of k points are at the end of systemlabel.bands and energy fermi are in the top of file.bands. As I said above, few weeks ago I had the same problem. I wrote to L-SIESTA, with the subject "Band structure calculations and K-points", check it. It helps me a lot. > Dear All, > > I am new user SIESTA. I would like to calculate the band structure 0f C80 > fullerene. Below I have written the input for the band structure and my > results is showing just the straight line. Can any body tell me the what > is > wrong in my input? Please help how to use the X.band file for band > structure? > > Thanks! > SC > > %block BandLines > 1 1.000 1.000 1.000 L > 25 0.000 0.000 0.000 \Gama > 30 2.000 0.000 0.000 X > 10 2.000 0.500 0.500 U > 35 0.000 0.000 0.000 \Gama > %endblock BandLines > > %block WaveFunKPoints > 0.000 0.000 0.000 free 1 to 10 > %endblock WaveFuncKpoints >
