应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

Znn3bq.jpeg
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
北京石油化工学院2026年研究生招生接收调剂公告
31/1返回列表
查看: 1134  |  回复: 2
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

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.
回复此楼

» 猜你喜欢
1楼 2018-02-05 09:43:13
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

snail594

金虫 (小有名气)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
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）。
赞一下 回复此楼
Inlearningwetrust
2楼2018-02-05 11:22:08
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

zhangsha2003

铜虫 (小有名气)
引用回帖:
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～

发自小木虫IOS客户端
赞一下 回复此楼
3楼2018-02-05 13:35:38
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 zhangsha2003 的主题更新
31/1返回列表
普通表情 龙 兔 虎 猫
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 一志愿211，0703化学305分求调剂 +13 严西西戏 2026-04-06 15/750 2026-04-08 00:38 by JourneyLucky
[考研] 计算机408｜在校多次国家级竞赛获奖｜申请调剂 +4 东山大白鹅 2026-04-05 4/200 2026-04-08 00:18 by chongya
[考研] 313求调剂 +3 十六拾陆 2026-04-07 3/150 2026-04-07 23:20 by lbsjt
[考研] 298求调剂 +4 残荷新柳 2026-04-07 4/200 2026-04-07 23:02 by lbsjt
[考研] 调剂 +18 不逢春 2026-04-05 19/950 2026-04-07 22:04 by lijunpoly
[考研] 338求调剂 +5 小猪红色 678 2026-04-06 6/300 2026-04-07 21:18 by 乔哒哒哒
[考研] 本科生物信息学，总分362 求07 08调剂 +6 q小倩1210 2026-04-06 6/300 2026-04-07 19:40 by macy2011
[考研] 0703总分331求调剂 +16 ZY-05 2026-04-04 20/1000 2026-04-07 18:00 by 蓝云思雨
[考研] 环境专硕调剂 +12 会说话的肘子 2026-04-06 12/600 2026-04-07 17:23 by 可口可乐不加冰�
[考研] 283求调剂 +18 A child 2026-04-04 18/900 2026-04-07 12:30 by 1018329917
[考研] 0857大类环境工程B区求调剂 +3 龚禹铭 2026-04-05 3/150 2026-04-06 10:22 by 蓝云思雨
[考研] 考研调剂 +5 美丽的youth_ 2026-04-04 6/300 2026-04-06 06:57 by houyaoxu
[考研] 一志愿北京科技大学材料工程085601，求调剂 +17 cdyw 2026-04-02 18/900 2026-04-04 11:14 by w_xuqing
[考研] 0710生物学336分求调剂 +6 kiyy 2026-04-01 8/400 2026-04-04 10:10 by kiyy
[考研] 322求调剂 +4 FZAC123 2026-04-03 4/200 2026-04-03 20:55 by zhq0425
[考研] 初试成绩337找调剂 +3 ??? ?. ? 2026-04-03 3/150 2026-04-03 11:43 by 土木硕士招生
[考研] 085801 总分275 本科新能源 求调剂 +19 bradoner 2026-04-01 23/1150 2026-04-03 10:07 by linyelide
[考研] 一志愿北交大材料工程总分358 +3 cs0106 2026-04-02 5/250 2026-04-02 11:37 by olim
[考研] 材料调剂 +12 一样YWY 2026-04-01 12/600 2026-04-02 09:15 by olim
[考研] 349求调剂 +6 吃的不少 2026-04-01 6/300 2026-04-01 17:55 by JYD2011
信息提示
关闭
请填处理意见
关闭