band structure of a molecule? cheers
NH On Thu, Jan 28, 2010 at 7:51 PM, sugata chowdhury <[email protected]>wrote: > 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 > > >
