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[求助]
计算性能时出错咯，急急急急。。。。。。
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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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