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木虫 (小有名气)

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[交流] 【求助】MS5.0计算能带出现问题！

前两天分别在windows和linux (SUSE 11)下安装MS5.0成功，但是测试计算时却出现了问题。
选用相同的材料体系和计算参数设置，在windows和Linux下计算得到的结果分别如下图所示：

Windows下的计算结果：

Linux下的计算结果：

Linux下计算得到的结果有很大的问题，从输出的.CASTEP文件看两种系统下的差别主要在于：

windows：

  +    Band Structure Calculation: Progress report on root node    +
  +                                                                +
  + There are 10 BS k-points. Root node contains 10 of them. +
  +                                                                +
  + Spin= 1 of  1, K-point= 1 of 10 completed, Time: 15.74s. +
  + Spin= 1 of  1, K-point= 2 of 10 completed, Time: 15.49s. +
  + Spin= 1 of  1, K-point= 3 of 10 completed, Time: 16.11s. +
  + Spin= 1 of  1, K-point= 4 of 10 completed, Time: 17.11s. +
  + Spin= 1 of  1, K-point= 5 of 10 completed, Time: 15.82s. +
  + Spin= 1 of  1, K-point= 6 of 10 completed, Time: 16.21s. +
  + Spin= 1 of  1, K-point= 7 of 10 completed, Time: 16.24s. +
  + Spin= 1 of  1, K-point= 8 of 10 completed, Time: 15.88s. +
  + Spin= 1 of  1, K-point= 9 of 10 completed, Time: 15.80s. +
  + Spin= 1 of  1, K-point=  10 of 10 completed, Time: 16.82s. +
  + Finished BS calculation on root node (waiting for other nodes)

linux系统：
  + There are 10 BS k-points. Root node contains 5 of them. +
  +                                                                +
  + Spin= 1 of  1, K-point= 1 of 5 completed, Time:    5.51s. +
  + Spin= 1 of  1, K-point= 2 of 5 completed, Time:    5.93s. +
  + Spin= 1 of  1, K-point= 3 of 5 completed, Time:    5.48s. +
  + Spin= 1 of  1, K-point= 4 of 5 completed, Time:    5.83s. +
  + Spin= 1 of  1, K-point= 5 of 5 completed, Time:    6.10s. +
  + Finished BS calculation on root node (waiting for other nodes)  +

请教各位高手这是怎么回事呢？

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