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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » MS » 【求助】表面优化错误分析
北京石油化工学院2026年研究生招生接收调剂公告
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zhouhua0227

新虫 (小有名气)

[交流] 【求助】表面优化错误分析

大家好，刚刚计算出现了一个这样错误提示，请大家帮忙分析一下！谢谢了！
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1楼 2010-10-17 11:25:27
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薛金祥

金虫 (小有名气)
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zhouhua0227(金币+1):谢谢参与
aylayl08(金币+1): 2010-10-17 19:30:06
是远程的服务器吗？是不是没有接通好？
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2楼2010-10-17 11:52:27
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zhouhua0227

新虫 (小有名气)
不是 ，我是在网上下载的MS软件包，安装在自己电脑上的，算了好几遍都是这样，也不知道为什么。
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3楼2010-10-17 16:33:08
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aylayl08

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至尊天蝎

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zhouhua0227(金币+1):谢谢参与
结果文件出错信息帖出来才可以分析
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珍惜拥有，快乐人生!欢迎光临计算模拟区(*^__^*)。。。。。。。。。。。。。。
4楼2010-10-17 19:30:43
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zhouhua0227

新虫 (小有名气)
错误太多哦，呵呵， 那麻烦你看一下，非常感谢！
Time Module Type Message Text
2008/08/25@10:24:36  Diagnostics INFO Log file created
2008/08/25@10:40:50  [EJ621] - MgO CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder1\MgO CASTEP GeomOpt\MgO.xsd. - Model has been modified and cannot be used for analysis: wrong number of atoms.
2008/08/25@10:40:51  [EJ621] - MgO CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@10:40:51  [EJ621] - MgO CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2008/08/25@11:16:26  [EK0TZ] - MgO3 (1 0 0) CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2008/08/25@11:16:44  [EK0TZ] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder4\MgO3 (1 0 0) CASTEP GeomOpt\MgO3 (1 0 0).xsd. - .check file not present.
2008/08/25@11:16:44  [EK0TZ] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@11:16:44  [EK0TZ] - MgO3 (1 0 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2008/08/25@11:19:02  [EK0YA] - MgO3 (1 0 0) CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2008/08/25@11:19:11  [EK0YA] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder4\MgO3 (1 0 0) CASTEP GeomOpt\MgO3 (1 0 0).xsd. - .check file not present.
2008/08/25@11:19:11  [EK0YA] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@11:19:11  [EK0YA] - MgO3 (1 0 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2008/08/25@11:19:40  [EK0ZC] - MgO3 (1 0 0) CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2008/08/25@11:19:41  [EK0ZC] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder4\MgO3 (1 0 0) CASTEP GeomOpt\MgO3 (1 0 0).xsd. - .check file not present.
2008/08/25@11:19:42  [EK0ZC] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@11:19:42  [EK0ZC] - MgO3 (1 0 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2008/08/25@11:24:47  [EL07U] - MgO3 (1 0 0) CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2008/08/25@11:26:12  [EL07U] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder4\MgO3 (1 0 0) CASTEP GeomOpt (2)\MgO3 (1 0 0).xsd. - .check file not present.
2008/08/25@11:26:12  [EL07U] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@11:26:12  [EL07U] - MgO3 (1 0 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2008/08/25@11:29:36  [EL0FX] - MgO3 (1 0 0) CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2008/08/25@11:29:44  [EL0FX] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder4\MgO3 (1 0 0) CASTEP GeomOpt\MgO3 (1 0 0).xsd. - .check file not present.
2008/08/25@11:29:44  [EL0FX] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@11:29:44  [EL0FX] - MgO3 (1 0 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2008/08/25@11:43:06  [EM02E] - MgO3 (1 0 0) CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2008/08/25@11:43:10  [EM02E] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder4\MgO3 (1 0 0) CASTEP GeomOpt\MgO3 (1 0 0).xsd. - .check file not present.
2008/08/25@11:43:10  [EM02E] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@11:43:10  [EM02E] - MgO3 (1 0 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2008/08/25@19:32:14  [F70SA] - MgO3 (1 0 0) CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2008/08/25@19:33:22  [F70SA] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder4\MgO3 (1 0 0) CASTEP GeomOpt\MgO3 (1 0 0).xsd. - .check file not present.
2008/08/25@19:33:22  [F70SA] - MgO3 (1 0 0) CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2008/08/25@19:33:22  [F70SA] - MgO3 (1 0 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
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5楼2010-10-17 19:34:36
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bingmou

金虫 (著名写手)
★
zhouhua0227(金币+1):谢谢参与
2008/08/25@10:40:50  [EJ621] - MgO CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from d:\My Documents\Materials Studio Projects\2010-10-17 Files\Documents\New Folder1\MgO CASTEP GeomOpt\MgO.xsd. - Model has been modified and cannot be used for analysis: wrong number of atoms.
文件有错，是吧？
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6楼2010-10-18 09:41:56
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zhouhua0227

新虫 (小有名气)
我也不知道，我算的是氧化镁的表面，用是4层原子，16挨的真空层，但一投就算不了，显示有错。不知道是为什么。MS算表面的话，一般最多可以算几个原子啊？哪位大侠知道？谢谢了！
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7楼2010-10-18 09:53:33
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