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Hely123新虫 (初入文坛)
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[求助]
求助，MS用castep结构优化出错
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本人刚刚接触第一性原理计算，很多东西还不懂，求大佬指导。用castep优化了一个最简单的铁的晶胞，错误信息如下： 2018/09/25@15:45:33 Diagnostics INFO Log file created 2018/09/25@15:45:39 Message Box WARN Reconnected to 2 job(s), 1 of which is still running. 2018/09/25@15:46:26 Message Box WARN An error occurred while opening a view onto the document: Failed to import document from C:\Users\HJQ\Documents\Materials Studio Projects\Fe-BN_Files\Documents\Fe.xsd. - Unable to process XSD content - Empty Document 2018/09/25@15:46:28 Message Box WARN An error occurred while opening a view onto the document: Failed to import document from C:\Users\HJQ\Documents\Materials Studio Projects\Fe-BN_Files\Documents\Fe.xsd. - Unable to process XSD content - Empty Document 2018/09/25@15:47:01 [XSXFO] - Fe CASTEP GeomOpt ERROR Job failed during launch process, no results generated, no results downloaded, and project results folder has been removed. 2018/09/25@15:47:50 [XSWJU] - Fe CASTEP GeomOpt ERROR CASTEP terminated with unknown error status. 2018/09/25@15:47:52 [XSWJU] - Fe CASTEP GeomOpt WARN File not found on server: Fe.castep_bin 2018/09/25@15:47:52 [XSWJU] - Fe CASTEP GeomOpt WARN File not found on server: Fe.geom 2018/09/25@15:47:52 [XSWJU] - Fe CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\HJQ\Documents\Materials Studio Projects\Fe-BN_Files\Documents\Fe CASTEP GeomOpt\Fe.xsd. - binary file with castep results not present. 2018/09/25@15:47:52 [XSWJU] - Fe CASTEP GeomOpt ERROR Files not removed from server due to previous errors. 2018/09/25@15:47:52 [XSWJU] - Fe CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived. |
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skyheight
木虫 (小有名气)
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2楼2018-09-26 11:33:35
Hely123
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3楼2018-09-26 18:48:52
mhslee
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CASTEP 的錯誤信息，要到 *.castep 文檔的後段去看。若 project explorer 中看不到人何附檔名，應先去 Windows 中將隱藏附檔名功能關閉。 发自小木虫Android客户端 |
4楼2018-09-27 11:14:24
Hely123
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5楼2018-09-27 14:54:31
mhslee
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6楼2018-09-29 08:17:21