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[求助]
VASP+BoltzTrap时候发生错误
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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 192 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 |
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2楼2018-04-20 16:39:04
123dingyc
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3楼2018-04-21 08:52:52