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
