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[求助]
求助，计算缺陷形成能时average potential 怎么对齐，怎么算呢？
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我们在计算缺陷形成能的时候，在计算的时候需要将平均静电势,to align the reference potential in our defect supercell with that in the bulk. Our preferred method is to align the electrostatic potentials by inspecting the potential in the supercell far from the impurity and aligning it with the electrostatic potential in bulk GaN. |
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