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Special care was taken in the choice of the number of layers, particularly for an armchair tube because of the presence of π and π* overlap at the Fermi level, which was located at 2/3 from the zone center. It was therefore crucial to choose an effective sampling point at the Fermi level to reveal the metallic characteristics. We chose 18 (multiple of six) layers for this purpose, and the total energy change from the choice of 24 layers was negligible. The total energy was saturated at these layers, as shown in the Supporting Information. It is interesting to see the dependence on the number of layers particularly on armchair nanotubes, which is related to the location of the Fermi level at 2/3 from the zone center.
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