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Dear all,<br>
<br>
I'm trying to compute graphene's band gap but get stuck.<br>
From my understanding a scf calculation should provide the same
energy for the highest occupied and lowest occupied level which
means a zero gap.<br>
I played with the number a kpoints a finally got a band gap of 0.57
which is not null.<br>
The scf convergence looks good.<br>
I'm not (yet) an expert in DFT calculation so may did something
wrong or misunderstood something here.<br>
So, I wonder if someone has already successfully performed such
calculation.<br>
I have attached my input file.<br>
Thanks in advance,<br>
<br>
Eric.<br>
<br>
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Be the change you wish to see in the world<br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
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