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 >> >> >> >
