EIGENVAL k-point locations incorrect

[gwr]

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

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP