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专业: 凝聚态物性 II ：电子结构

[求助] MS运行出现错误，求助求助已有2人参与

CIF文件，导入MS中想进行CASTEP计算，结果失败了，下面是晶体结构和错误信息，请各位帮忙看一下，最后附件中有该晶体的CIF文件。

下面是错误原因：
cs INFO Log file created
2017/02/10@09:14:42  CIF Importer WARN No crystal system (cell setting) present in data block 110663-ICSD.
2017/02/10@09:14:42  CIF Importer WARN Data block 110663-ICSD does not contain any connectivity information.
2017/02/10@09:16:27  [GLOIB] - P1C1 CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2017/02/10@09:16:33  [GLOIB] - P1C1 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\Administrator\Desktop\wlr_Files\Documents\P1C1 CASTEP GeomOpt\P1C1.xsd. - Binary file with CASTEP results not present.
2017/02/10@09:16:33  [GLOIB] - P1C1 CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2017/02/10@09:16:33  [GLOIB] - P1C1 CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2017/02/10@09:37:42  [GMZHQ] - P1C1 CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2017/02/10@09:37:47  [GMZHQ] - P1C1 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\Administrator\Desktop\wlr_Files\Documents\P1C1 CASTEP GeomOpt (2)\P1C1.xsd. - Binary file with CASTEP results not present.
2017/02/10@09:37:47  [GMZHQ] - P1C1 CASTEP GeomOpt ERROR Files not removed from server due to previous errors.

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