Dear Garcia, Thank you for your help.
Thanks! SC On Thu, Jan 28, 2010 at 2:35 PM, <[email protected]> wrote: > 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 > > > >
