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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 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
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zhangsha2003

铜虫 (小有名气)

[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

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
&nbsp; &nbsp;&nbsp; &nbsp; 11.3200000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.0000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.0000000000
&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;&nbsp;0.0000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;&nbsp;11.3200000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.0000000000
&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;&nbsp;0.0000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.0000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;&nbsp;11.3200000000
W&nbsp; &nbsp;Fe
1&nbsp; &nbsp;127
Direct
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.000000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.125000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.250000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.375000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.500000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.625000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
&nbsp; &nbsp;&nbsp;&nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.750000000
&nbsp; &nbsp;&nbsp;&nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;0.875000000
KPOINTS:
Fe127W1 atoms
0
Monkhorst-Pack
3&nbsp;&nbsp;3&nbsp;&nbsp;3
0. 0. 0.
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zhangsha2003

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2楼: Originally posted by snail594 at 2018-02-05 11:22:08
判断合理与否应该算置换固溶形成能，这是要扣除基态W和Fe的能量的。你这个情况是正常的，因为W的内聚能要远高于Fe，所以光看总能是下降的（即使存在晶格部分的畸变能）。

谢谢您的回复，非常有帮助，之前没有想过元素内聚能的问题～

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3楼2018-02-05 13:35:38
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snail594

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zhangsha2003: 金币+10, ★★★★★最佳答案 2018-02-05 13:34:17
判断合理与否应该算置换固溶形成能，这是要扣除基态W和Fe的能量的。你这个情况是正常的，因为W的内聚能要远高于Fe，所以光看总能是下降的（即使存在晶格部分的畸变能）。
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Inlearningwetrust
2楼2018-02-05 11:22:08
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