# How to choose a different band path for band structure calculation using VASP?

How can I set a different band path for VASP calculation? For example I want to plot KGMK but not GMKG for graphene?

• does this answer your question? mattermodeling.stackexchange.com/questions/4335/… May 20, 2021 at 21:17
• I think your question needs more clarity. How did you attempt plotting the KGMK band structure? The answer isn't far away from there. May 21, 2021 at 2:50

You can use a tool called SeeK-path to get the high-symmetry points for your structure using the POSCAR file as an input. For instance, for graphene, your POSCAR could be

C
1.0
1.22800000 -2.12695839  0.00000000
1.22800000  2.12695839  0.00000000
0.00000000  0.00000000  20.
2
direct
0.00000000  0.00000000  0.25000000
0.33333333  0.66666667  0.25000000


Then, SeeK-path returns the coordinates for the high-symmetry points, suggests a $$\vec{k}$$ path, and even provides the suggested path in the KPOINTS-file format for a band-structure calculation with VASP:

Special k-points for band structure
<...>  ! intersections
line-mode
reciprocal
0.0000000000     0.0000000000     0.0000000000 1    GAMMA
0.5000000000     0.0000000000     0.0000000000 1    M

0.5000000000     0.0000000000     0.0000000000 1    M
0.3333333333     0.3333333333     0.0000000000 1    K

0.3333333333     0.3333333333     0.0000000000 1    K
0.0000000000     0.0000000000     0.0000000000 1    GAMMA

0.0000000000     0.0000000000     0.0000000000 1    GAMMA
0.0000000000     0.0000000000     0.5000000000 1    A

0.0000000000     0.0000000000     0.5000000000 1    A
0.5000000000     0.0000000000     0.5000000000 1    L

0.5000000000     0.0000000000     0.5000000000 1    L
0.3333333333     0.3333333333     0.5000000000 1    H

0.3333333333     0.3333333333     0.5000000000 1    H
0.0000000000     0.0000000000     0.5000000000 1    A

0.5000000000     0.0000000000     0.5000000000 1    L
0.5000000000     0.0000000000     0.0000000000 1    M

0.3333333333     0.3333333333     0.5000000000 1    H
0.3333333333     0.3333333333     0.0000000000 1    K


You can now adjust this file to your preference: Frist, <...> needs to be replaced by the number of $\vec{k}$ points between two high-symmetry points. Second, you can change the $\vec{k}$ path, e.g., by changing the order of the high-symmetry points. For instance, if you want to plot the band structure along K–$\Gamma$–M–K with 3 x 13 $\vec{k}$ points, that yields

K–G–M–K for graphene
13        ! intersections
line-mode
reciprocal
0.3333333333     0.3333333333     0.0000000000 1    K
0.0000000000     0.0000000000     0.0000000000 1    GAMMA

0.0000000000     0.0000000000     0.0000000000 1    GAMMA
0.5000000000     0.0000000000     0.0000000000 1    M

0.5000000000     0.0000000000     0.0000000000 1    M
0.3333333333     0.3333333333     0.0000000000 1    K