My Community

Hi,

I am doing band structure calculations for bulk graphite using the same procedure as per the VASP manual. For example, my band structure KPOINTS file is like:

k-points along high symmetry lines
20 ! # of intersections
Line-mode
Cart
0 0 0 ! gamma
1 0 0 ! K

I expected this to give me a straight line along the x-direction of my unit cell, which exactly corresponds with the first lattice vector. But after the band structure run, the EIGENVAL file indicates that the line had a y-direction component, with an angle of 26 degrees from x (so not along the x-direction). Does anyone know why this might be?

Can I use "Direct" instead of "Cart", or something else?

Thanks,
gwr

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