[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 .
   

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