My Community

Dear Members,

For the calculation of very small gap materials like Graphene,
which smearing method should I use to optimize the geometry?

And which method should I use to do geometry optimization of some system which I don't know whether it is metal or semiconductor?

Regards,
YoungCheol.
<span class='smallblacktext'>[ Edited ]</span>

I would recommend to use Methfessel-Paxton (ISMEAR = 1 or 2), with a small SIGMA (it should be less than half the gap width)