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zhangsha2003铜虫 (小有名气)
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[求助]
Bcc Fe的128超晶胞中一个W原子置换Fe原子后系统的总能量没有升高反而降低 已有1人参与
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想计算原子W在bcc Fe(128个原子) 中的溶解能,算出来一个W原子替代一个Fe原子后,系统的总能量 E(Fe127W1)=-1059.300 eV, 比完美的Fe128原子超晶胞能量还小 E(Fe128)=-1054.498eV, 理论上说置换一个原子后系统的总能不是应该升高吗?算了好几次都是这个结果,找不到原因 ~~~~(>_<~~~~ 请给位大牛们帮我找一下原因吧 这是我计算是的文件: 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. |
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zhangsha2003
铜虫 (小有名气)
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