[CP2K-user] [CP2K:17271] In ability to get the correct band structure of graphene

Anjali ganai jk831183 at gmail.com
Tue Jul 5 07:20:40 UTC 2022


Dear All,

I have been trying to get the band structure of graphene. But the band 
structure doesn't look like a semimetal. I  tried with higher value of 
NPOINTS and changed the Kpoint girds even, but it was of no help. Can 
anyone please suggest me something.

The input  file and the bandstructure have been attached.


Regards,
Anjali

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