[QE-users] problems in graphene simulation

[Haider Abbas]

Dear all,

I am trying to simulate a modified structure of graphene. I have
successfully obtained the desired results for band-structure and the
bandgap match closely with the experimental value (2.7 eV). But I have some
problems.

1- when I calculate the density of states with the combination of different
k point, results are approximately the same, attached is the file.
But the main problem is that the gap does not match with the bandgap,
The density of states plot gives a gap of approx. 2 eV.

2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon
atoms and 1 S contribution of hydrogen atoms only.
2 S contribution of carbon is missing.

with regards

Haider Abbas
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