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note
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The "effective U" of the system U = ε(0/-) - ε(0/+) is 1.74 eV. This large positive U for H in diamond is because H is stable at the bond center (or one close to it) for all charge states (q = -1,0,+ 1). Our value of U is larger than that in Ref. 20 because we consider the total energy correction in a charged supercell calculation.
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