[CP2K-user] [CP2K:16845] graphene 5x5 band structure

[Victor Volkov]

Dear members:
here are the results for the band-structure calculations of graphene 5x5.
I attach mathematica notebook I wrote to plot the bands.
This may complement the python code.

I wish to ask you if it is correct that the Fermi level is about -3.6eV?
Also, if you would find selected

DZVP-MOLOPT-GTH 
SCHEME MONKHORST-PACK 3 3 1
NPOINTS 10
ADDED_MOS 2

to be proper for a quality description of such type structures?

I wish to thank Dr.Hutter for this link
https://www.materialscloud.org/work/tools/seekpath

With best regards,
Victor


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