7
$\begingroup$

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

$\endgroup$
2
8
$\begingroup$

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 
$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.