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zhangsha2003銅蟲 (小有名氣)
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[求助]
Bcc Fe的128超晶胞中一個(gè)W原子置換Fe原子后系統(tǒng)的總能量沒有升高反而降低 已有1人參與
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想計(jì)算原子W在bcc Fe(128個(gè)原子) 中的溶解能,算出來一個(gè)W原子替代一個(gè)Fe原子后,系統(tǒng)的總能量 E(Fe127W1)=-1059.300 eV, 比完美的Fe128原子超晶胞能量還小 E(Fe128)=-1054.498eV, 理論上說置換一個(gè)原子后系統(tǒng)的總能不是應(yīng)該升高嗎?算了好幾次都是這個(gè)結(jié)果,找不到原因 ~~~~(>_<~~~~ 請給位大牛們幫我找一下原因吧 這是我計(jì)算是的文件: INCAR: System = Fe_127W ISTART = 0 ICHARG = 2 ENCUT = 400 PREC = Normal EDIFF = 1E-4 EDIFFG = -0.01 ISMEAR = 1 SIGMA = 0.2 ISPIN = 2 NSW = 100 ISIF = 2 IBRION = 2 POSCAR: Fe127W1 atoms: 1.0 11.3200000000 0.0000000000 0.0000000000 0.0000000000 11.3200000000 0.0000000000 0.0000000000 0.0000000000 11.3200000000 W Fe 1 127 Direct 0.250000000 0.250000000 0.250000000 0.000000000 0.000000000 0.000000000 0.125000000 0.125000000 0.125000000 0.250000000 0.000000000 0.000000000 0.375000000 0.125000000 0.125000000 0.500000000 0.000000000 0.000000000 0.625000000 0.125000000 0.125000000 0.750000000 0.000000000 0.000000000 0.875000000 0.125000000 0.125000000 0.000000000 0.250000000 0.000000000 0.125000000 0.375000000 0.125000000 0.250000000 0.250000000 0.000000000 0.375000000 0.375000000 0.125000000 0.500000000 0.250000000 0.000000000 0.625000000 0.375000000 0.125000000 0.750000000 0.250000000 0.000000000 0.875000000 0.375000000 0.125000000 0.000000000 0.500000000 0.000000000 0.125000000 0.625000000 0.125000000 0.250000000 0.500000000 0.000000000 0.375000000 0.625000000 0.125000000 0.500000000 0.500000000 0.000000000 0.625000000 0.625000000 0.125000000 0.750000000 0.500000000 0.000000000 0.875000000 0.625000000 0.125000000 0.000000000 0.750000000 0.000000000 0.125000000 0.875000000 0.125000000 0.250000000 0.750000000 0.000000000 0.375000000 0.875000000 0.125000000 0.500000000 0.750000000 0.000000000 0.625000000 0.875000000 0.125000000 0.750000000 0.750000000 0.000000000 0.875000000 0.875000000 0.125000000 0.000000000 0.000000000 0.250000000 0.125000000 0.125000000 0.375000000 0.250000000 0.000000000 0.250000000 0.375000000 0.125000000 0.375000000 0.500000000 0.000000000 0.250000000 0.625000000 0.125000000 0.375000000 0.750000000 0.000000000 0.250000000 0.875000000 0.125000000 0.375000000 0.000000000 0.250000000 0.250000000 0.125000000 0.375000000 0.375000000 0.375000000 0.375000000 0.375000000 0.500000000 0.250000000 0.250000000 0.625000000 0.375000000 0.375000000 0.750000000 0.250000000 0.250000000 0.875000000 0.375000000 0.375000000 0.000000000 0.500000000 0.250000000 0.125000000 0.625000000 0.375000000 0.250000000 0.500000000 0.250000000 0.375000000 0.625000000 0.375000000 0.500000000 0.500000000 0.250000000 0.625000000 0.625000000 0.375000000 0.750000000 0.500000000 0.250000000 0.875000000 0.625000000 0.375000000 0.000000000 0.750000000 0.250000000 0.125000000 0.875000000 0.375000000 0.250000000 0.750000000 0.250000000 0.375000000 0.875000000 0.375000000 0.500000000 0.750000000 0.250000000 0.625000000 0.875000000 0.375000000 0.750000000 0.750000000 0.250000000 0.875000000 0.875000000 0.375000000 0.000000000 0.000000000 0.500000000 0.125000000 0.125000000 0.625000000 0.250000000 0.000000000 0.500000000 0.375000000 0.125000000 0.625000000 0.500000000 0.000000000 0.500000000 0.625000000 0.125000000 0.625000000 0.750000000 0.000000000 0.500000000 0.875000000 0.125000000 0.625000000 0.000000000 0.250000000 0.500000000 0.125000000 0.375000000 0.625000000 0.250000000 0.250000000 0.500000000 0.375000000 0.375000000 0.625000000 0.500000000 0.250000000 0.500000000 0.625000000 0.375000000 0.625000000 0.750000000 0.250000000 0.500000000 0.875000000 0.375000000 0.625000000 0.000000000 0.500000000 0.500000000 0.125000000 0.625000000 0.625000000 0.250000000 0.500000000 0.500000000 0.375000000 0.625000000 0.625000000 0.500000000 0.500000000 0.500000000 0.625000000 0.625000000 0.625000000 0.750000000 0.500000000 0.500000000 0.875000000 0.625000000 0.625000000 0.000000000 0.750000000 0.500000000 0.125000000 0.875000000 0.625000000 0.250000000 0.750000000 0.500000000 0.375000000 0.875000000 0.625000000 0.500000000 0.750000000 0.500000000 0.625000000 0.875000000 0.625000000 0.750000000 0.750000000 0.500000000 0.875000000 0.875000000 0.625000000 0.000000000 0.000000000 0.750000000 0.125000000 0.125000000 0.875000000 0.250000000 0.000000000 0.750000000 0.375000000 0.125000000 0.875000000 0.500000000 0.000000000 0.750000000 0.625000000 0.125000000 0.875000000 0.750000000 0.000000000 0.750000000 0.875000000 0.125000000 0.875000000 0.000000000 0.250000000 0.750000000 0.125000000 0.375000000 0.875000000 0.250000000 0.250000000 0.750000000 0.375000000 0.375000000 0.875000000 0.500000000 0.250000000 0.750000000 0.625000000 0.375000000 0.875000000 0.750000000 0.250000000 0.750000000 0.875000000 0.375000000 0.875000000 0.000000000 0.500000000 0.750000000 0.125000000 0.625000000 0.875000000 0.250000000 0.500000000 0.750000000 0.375000000 0.625000000 0.875000000 0.500000000 0.500000000 0.750000000 0.625000000 0.625000000 0.875000000 0.750000000 0.500000000 0.750000000 0.875000000 0.625000000 0.875000000 0.000000000 0.750000000 0.750000000 0.125000000 0.875000000 0.875000000 0.250000000 0.750000000 0.750000000 0.375000000 0.875000000 0.875000000 0.500000000 0.750000000 0.750000000 0.625000000 0.875000000 0.875000000 0.750000000 0.750000000 0.750000000 0.875000000 0.875000000 0.875000000 KPOINTS: Fe127W1 atoms 0 Monkhorst-Pack 3 3 3 0. 0. 0. |
金蟲 (小有名氣)

銅蟲 (小有名氣)
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