[CP2K-user] How to set k-points in a supercell band structure calculation ?

[Tianshu Jiang]

Hi developers and users in CP2K community,

I want to reproduce the result appearing in some literature, about 
calculating band structure of GNR (graphene nano ribbons) .
But I am confused about the settings in section &KPOINT_SET. I use tools 
provided by https://www.materialscloud.org/work/tools/seekpath help to 
identify the coordinate of
high symmetry points.

The setting of my system is as following 

  &SUBSYS
    &CELL
      ABC [angstrom] 4.2608 2.4612 10
      ALPHA_BETA_GAMMA 90. 90. 90.
      #SYMMETRY HEXAGONAL
      PERIODIC XYZ
      MULTIPLE_UNIT_CELL 6 2 1
    &END CELL
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 6 2 1
    &END TOPOLOGY
    &COORD
      SCALED
      C 1./6. 1./2. 0.
      C 1./2. 1./2. 0.
    &END

But the band structure looks messy, there are too many energy levels. The 
plot of band structure looks 

[image: gnr.png]

I want to know how to extract useful energy levels and reproduce the 
results in literature.
Thanks for all your suggestion.




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