[CP2K-user] [CP2K:16906] graphene 5x5: band structure

[Victor Volkov]

Dear members:
Dear Matthias:

I managed to receive smooth and regular band structure for graphene 5x5.

I edited the path (see the input file)
according to these basis 
b1 = {Cos[60*Pi/180], Sin[60*Pi/180], 0}
b2 = {Cos[60*Pi/180], -Sin[60*Pi/180], 0}
for the reciprocal space 

However, it seems to me that the bands are flipped:
after I subtract the Fermi energy, the values at G and K points etc are 
flipped.

Would you comment, I be thankful.

Best,
Victor
 

 

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