Which is a molecule nonetheless. It just makes some sense, perhaps, if we are talking about a molecular crystal, or if you are working with the C80 molecules in a polymerized state. Otherwise, all you need ia a gamma point calculation in a cell big enough to get your molecule isolated, and look at the .EIG file for the discrete energy levels.
Marcos On Thu, Jan 28, 2010 at 9:08 PM, sugata chowdhury <[email protected]> wrote: > Band structure of a fullerene C80. > SC > > On Thu, Jan 28, 2010 at 3:05 PM, N H <[email protected]> wrote: >> >> 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 >>> >>> >> > >
