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qianqiankun

新虫 (初入文坛)

[求助] CsI掺杂Tl,浓度大约在0.1mil%,掺杂仿真出错(另外 还有CsI的能带分析)

这是错误信息(金币不多,如有需求  请PM  私聊)

2012/05/26@10:23:39  Diagnostics INFO Log file created
2012/05/26@10:29:18  [WHU89] - 3D Atomistic CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2012/05/26@10:29:39  [WHU89] - 3D Atomistic CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\Tang\Documents\Materials Studio Projects\CSI(Tl) Files\Documents\3D Atomistic CASTEP GeomOpt\3D Atomistic.xsd. - binary file with castep results not present.
2012/05/26@10:29:39  [WHU89] - 3D Atomistic CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2012/05/26@10:29:39  [WHU89] - 3D Atomistic CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.

这是纯的CsI  能带好多,怎么分析啊·



我建立了1000个CsI晶胞,中间把Cs替换了一个成了Tl  用CASTEP算出错



这是弹出来的框
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