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【求助】如何对应能带计算中的k点和IBZKPT中的k点？
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请教各位，如果我进行能带计算，按line模式，产生kpoints文件， kpoints along high symetry lines 10 Line rec 0.5 0 0 0 0 0 0 0 0 0 0.5 0 0 0.5 0 0 0 0 0 0 0 0 0 0.5 计算后，会产生IBZKPT文件， Automatically generated mesh 16 Reciprocal lattice 0.12500000000000 0.12500000000000 0.12500000000000 4 0.37500000000000 0.12500000000000 0.12500000000000 4 -0.37500000000000 0.12500000000000 0.12500000000000 4 -0.12500000000000 0.12500000000000 0.12500000000000 4 0.12500000000000 0.37500000000000 0.12500000000000 4 0.37500000000000 0.37500000000000 0.12500000000000 4 -0.37500000000000 0.37500000000000 0.12500000000000 4 -0.12500000000000 0.37500000000000 0.12500000000000 4 0.12500000000000 0.12500000000000 0.37500000000000 4 0.37500000000000 0.12500000000000 0.37500000000000 4 -0.37500000000000 0.12500000000000 0.37500000000000 4 -0.12500000000000 0.12500000000000 0.37500000000000 4 0.12500000000000 0.37500000000000 0.37500000000000 4 0.37500000000000 0.37500000000000 0.37500000000000 4 -0.37500000000000 0.37500000000000 0.37500000000000 4 -0.12500000000000 0.37500000000000 0.37500000000000 4 我想知道这里面的k点和我给出的k点怎么对应上？ 第二个问题，请问谁计算完能带，又用紧束缚近似拟合过 能带？怎么操作啊，谢谢！ |
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2楼2010-02-06 05:17:49