Dear ²ÜÌÚ·É,<br><br>One possibility that comes to my mind is to proceed as follows:<br><br>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 is large enough to remove spurious border effects.<br>
<br>2 - Once you get a cell that's large enough, then evaluate it with the hydrogen atom and check the forces acting on the H atom.<br><br>3 - Now try to use a larger cell with the hydrogen, and evaluate the forces again on the H atom.<br>
<br>4 - If the cell is large enough so that no border effects are present and the hydrogens are not interfering with each other, then the forces on step 2 and 3 should be the same.<br><br>Hope it helps.<br><br>Giovani M. Faccin<br>
UFMS - Brazil<br><br><br><br><br><div class="gmail_quote">2011/4/26 ²ÜÌÚ·É <span dir="ltr"><<a href="mailto:tfcao@theory.issp.ac.cn">tfcao@theory.issp.ac.cn</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<div>Dear QE users:
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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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<br></blockquote></div><br><br clear="all"><br>-- <br>Giovani<br>