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