How can I set a different band path for VASP calculation? For example I want to plot KGMK but not GMKG for graphene?
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2$\begingroup$ does this answer your question? mattermodeling.stackexchange.com/questions/4335/… $\endgroup$– Anoop A NairMay 20, 2021 at 21:17
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$\begingroup$ I think your question needs more clarity. How did you attempt plotting the KGMK band structure? The answer isn't far away from there. $\endgroup$– Xivi76May 21, 2021 at 2:50
1 Answer
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