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lovely92

银虫 (小有名气)

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虫号: 3850550
注册: 2015-05-05
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[求助] VASP+BoltzTrap时候发生错误

计算VASP+BoltzTrap时候发生如下错误
[zsq@zsq 2]$ ./x_trans BoltzTraP
set: Variable name must begin with a letter.
其中考虑了SOC,不知怎么解决。
下面是我生成的结构文件：

HTE output
11.37267    0.00000    0.00000
   0.00000 11.37267    0.00000
   0.00000    0.00000 11.37267
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