The band structure of graphene does not coincide with benchmark

Tianshu Jiang in Beijing jts2t... at
Fri May 25 07:55:33 UTC 2018

Hello everyone, 

I did an exercise following the construction in this tutorial : calculation 
of band structure 
<[]=band&s[]=structure&s[]=graphene> , 
and then handle the data with the script provided there. 
Then I wrote a plotting script for the band structure. But some feature is 
different from the result appeared in other papers. Is there something wrong
in the setting?


Here is my graph. When y = 0, there should be an intersection point of two 
lines. Just like the situation in the following graph


Is there anyone could help with this ? Thanks for your advice.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list