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1 and those extracted from previous ab initio calculations limited to three k-points along Γ-Y [17] is quite negligible and mainly due to the better estimation of the weights in the present work. This, and other numerical tests, proves that to get a stable value for the gap and charge transfer, it is fundamental to consider at least these three k-points. For a quantitative estimate of the 3D effects, more k-points in RBZ are needed.
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39
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24044532974
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note
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2BQ [5]: a = 7.935 Å, b = 7.216 Å, c = 6.844 Å, α = 106.9°, β= 97.58°, γ = 93.66°.
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