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露馅大水饺

银虫 (初入文坛)

应助: 0 (幼儿园)
金币: 1858
帖子: 27
在线: 83.2小时
虫号: 1276931
注册: 2011-04-25
专业: 金属功能材料

[求助] 计算性能时出错咯，急急急急。。。。。。

小弟在计算二氧化钛性能时出现错误了，二氧化钛是经过优化后的。晶胞应该没什么问题，因为其他性能是可以计算的。具体问题是性能计算出来显示的步骤还是成功的，可是分析性能的时候出现了一个有错误发生的提示框。再次打开会出现如下窗口：（希望高手指点下，我也试着琢磨下，觉得是数据输出的问题，可是不知道怎么修改，望高手指点）
2011/05/23@15:36:59       Diagnostics       INFO       Log file created
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11).castep_bin as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11_.castep_bin
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11).castep as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11_.castep
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11).geom as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11_.geom
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11).bands as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11_.bands
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11).cst_esp as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11_.cst_esp
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11)_DOS.castep_bin as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11__DOS.castep_bin
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11)_DOS.castep as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11__DOS.castep
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error opening file C:\Documents and Settings\Administrator\My Documents\Materials Studio Projects\110520-11\TiO2-property Files\Documents\3.662 11) CASTEP GeomOpt (2)\band stuture CASTEP GeomOpt\3.662 11) CASTEP GeomOpt\3.662 11)_DOS.bands as download target.
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       Failed to download file: 3.662__11__DOS.bands
2011/05/23@15:37:27       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Error on Job Complete. Results file is invalid.
2011/05/23@15:37:28       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Failed to Import file: 3.662 11).xsd. One or more arguments are invalid
2011/05/23@15:37:28       [WQR31] - 3.662 11) CASTEP GeomOpt       ERROR       Files not removed from server due to previous errors.
2011/05/23@15:37:28       [WQR31] - 3.662 11) CASTEP GeomOpt       WARN       As instructed, files have been left on remote server, these may need to be manually archived.

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