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wxdgbt

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[求助] 做BN空缺仿真时出错,求大神指导

做BN空缺仿真时出错,描述的错误原因为CASTEP terminated with unknown error status,求大神指导!谢谢!
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fzx2008

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WDD880227(金币+1): 欢迎交流讨论~~集思广益,大家共同进步哦~~~感谢对本版的贡献~~~ 2011-12-21 13:07:54
wxdgbt(金币+1): 2011-12-23 18:46:15
先测试两点,仅供参考
1.稍增加empty band的数目
2.你是做优化吧?先不要勾选opt cell只优化原子位置看看
5楼2011-12-21 13:03:47
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fzx2008

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感谢参与,应助指数 +1
请提供更多一点的信息
2楼2011-12-20 22:53:38
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wxdgbt

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引用回帖:
: Originally posted by fzx2008 at 2011-12-20 22:53:38:
请提供更多一点的信息

2011/12/20@20:35:36  Diagnostics INFO Log file created
2011/12/20@20:48:45  [SKAAT] - BN CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2011/12/20@21:04:23  [SKAAT] - BN CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\cBN\Documents\Materials Studio Projects\thirdstepB Files\Documents\64atoms\BN CASTEP GeomOpt\BN.xsd. - binary file with castep results not present.
2011/12/20@21:04:24  [SKAAT] - BN CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2011/12/20@21:04:24  [SKAAT] - BN CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2011/12/21@12:12:18  [TQGS3] - BN CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2011/12/21@12:15:33  [TQGS3] - BN CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\cBN\Documents\Materials Studio Projects\thirdstepB Files\Documents\64test\BN CASTEP GeomOpt\BN.xsd. - binary file with castep results not present.
2011/12/21@12:15:33  [TQGS3] - BN CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
3楼2011-12-21 12:23:42
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wxdgbt

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: Originally posted by fzx2008 at 2011-12-20 22:53:38:
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Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
4楼2011-12-21 12:25:46
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