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bioman82

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专业: 化学反应工程

[求助] 关于work funciton,为什么不弹出Potential Profile.xcd 已有1人参与

需要计算work funciton,具体步骤参考help里面的文件,具体过程如下,
1.import了bulk Mo,
2. 结构优化,GGA+PBE;
3, 切面110,三层,最下层固定,真空层厚度5A(取的小,加快计算),
4. 优化结构, GGA+PBE
5. CASTEP/ANALYSIS/POTENTIALS/IMPORT,出现了isosurface,但是没有出现help文件中所谓的potential profile.xcd
,不知道哪里出现了问题?望高手指点.多谢.

Choose Modules | CASTEP | Analysis from the menu bar to open the CASTEP Analysis dialog.
Select Potentials from the list of properties.
Make the 3D Atomistic document containing the 3D periodic vacuum slab the active document.
Use the Results file selector to pick the results file or make the seedname.outmol file the active document.
Select the Potential field from the dropdown list.
Optionally check the View isosurface on import checkbox.
Click the Import button.
A new chart document, seedname Potential Profile.xcd, is created in the results folder and becomes the active document. The selected potential field is imported into the 3D Atomistic document and may be displayed as an isosurface.

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