[Pw_forum] Graphene band structure

[Ngoc Linh Nguyen]

Elie Moujaes wrote:
> First of all, Thanks to all of you who are answerinbg my questions and 
> being patient with me. I have drawn the band structure of graphene but 
> for some reason there appears to be three different bands that should 
> not exist (namely the ones starting at 4.8 , 8.8 and one of the lines 
> at 10 on the y axis). I realized this when I compared that to other 
> graphene band structure calculations.. I could not find anything wrong 
> in my program that is causing the existence of those 3 structures. I 
> was wondering if anyone can have a look at graph and program and 
> figure out whats wrong...
>
Your system have only 8 valence electrons and you define nbnd=10, it 
means you have some bands that are unoccupied by any electrons. Maybe, 
that reason makes the higher bands  wrong.
Graphene in your model could be an insulator, so I suggest to reduce 
ndband=nele/2 = 4 or 5 and let check again if the result is available or 
not.

Good luck

Linh

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 Nguyen Ngoc Linh, PhD Student
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