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k 点的数量 = 13 购物车坐标。单位为 2pi/alat K-POINTS k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1250000 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.5000000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0625000 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000 k( 9) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0625000 k( 10) = ( -0.7500000 0.7500000 -0.2500000)，wk = 0.2500000 k( 11) = ( -0.5000000 0.5000000 0.0000000)，wk = 0.1250000 k( 12) = ( 0.0000000 0.0000000 -1.0000000)，wk = 0.0312500 k( 13) = ( 0.0000000 1.0000000 -0.5000000)，wk = 0.0625000
使用 Quantum-Espresso 进行基本 DFT 和 NMR
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