Dear QE users:
I want to construct a supercell of graphene with one Hydrogen absorbed on
it , and my question is how can I choose the supercell properly so that the
interaction between Hydrogens can be neglected . Any suggestions will be
greatly appreciated .
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Dear ???,
One possibility that comes to my mind is to proceed as follows:
1 - First make a few supercells of pure graphene, each with a different
size, all without the hydrogen atom, and evaluate their total energies per
atom and/or bands, in order to make sure that the cell you'll use on step 2
