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Dear All

I am doing an ab-initio calculation of graphene doping. I visulized a supercell(square) with 60 Carbon atoms in Materials Studio. Now I need to do the band structure calculation, but I do not know how to determine the k point path.

I had a try and I set the KPOINTS file as follows:

k-points along high symmetry lines
45
Line-mode
Reciprocal
0 0 0
0.5 0.5 0

0.5 0.5 0
0.5 0 0



It did not work!

I will appreciate if anyone can help me!

Sorry, my kpoints file is like this:
k-points along high symmetry lines
45
Line-mode
Reciprocal
0 0 0
0.5 0 0

0.5 0 0
0.5 0.5 0

0.5 0.5 0
0 0 0

<span class='smallblacktext'>[ Edited Sun Mar 24 2013, 11:18AM ]</span>