exactly ... you have no translation opration on your systems ... why should the energy levels change with the k-points?
Cheers Ney 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 >>> >>> >>> >> >
