The band structure of graphene does not coincide with benchmark

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


Hello everyone, 

I did an exercise following the construction in this tutorial : calculation 
of band structure 
<https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation?s[]=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?

<https://lh3.googleusercontent.com/-GXjYOUnMwWg/Wwe98i4_FHI/AAAAAAAAAAo/AiNEPL9z_K8DPh6AP0hSunBzHXxmUVFlgCLcBGAs/s1600/graph.png>



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

<https://lh3.googleusercontent.com/-BlcwWE7VrZ0/WwfBSUvvyxI/AAAAAAAAAA0/ZkqbM9fcCLkslasR45ZDmA0h0nWBcVMEQCLcBGAs/s1600/graphene_bands_reference.png>


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

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