[Pw_forum] How to choose the supercell ? (cao tengfei)

曹腾飞 tfcao at theory.issp.ac.cn
Wed Apr 27 04:52:12 CEST 2011

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 .

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110427/8f5ead4a/attachment.html>

More information about the users mailing list