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pingping6396木虫 (正式写手)
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【求助】Density difference的问题（castep）
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~ CASTEP Calculation Density difference calculation from sets of atoms is not supported for the current task which involves changes in model geometry. Density difference can be calculated using a Property task after completion of the present run. Density difference calculation from sets of atoms requires at least one set that has DensityDifference as part of the set name. If there is e"actly one such set, then it cannot contain all the atoms. Create correct set(s) to proceed 执行castep计算时提示如上，如何创建set？ |
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pingping6396(金币+10,VIP+0):xiexie! 10-17 14:11
fegg7502(金币+2,VIP+0):thank you very much! 10-17 17:42
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| The Edits Sets dialog allows you to create, display, and modify sets in the active 3D Atomistic document. You can display the Edit Sets dialog using the Edit Sets command on the Edit menu when a 3D Atomistic document is active. |
2楼2009-10-17 11:04:59