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bioman82木蟲(chóng) (小有名氣)
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[求助]
關(guān)于work funciton,為什么不彈出Potential Profile.xcd 已有1人參與
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需要計(jì)算work funciton,具體步驟參考help里面的文件,具體過(guò)程如下, 1.import了bulk Mo, 2. 結(jié)構(gòu)優(yōu)化,GGA+PBE; 3, 切面110,三層,最下層固定,真空層厚度5A(取的小,加快計(jì)算), 4. 優(yōu)化結(jié)構(gòu), GGA+PBE 5. CASTEP/ANALYSIS/POTENTIALS/IMPORT,出現(xiàn)了isosurface,但是沒(méi)有出現(xiàn)help文件中所謂的potential profile.xcd ,不知道哪里出現(xiàn)了問(wèn)題?望高手指點(diǎn).多謝. 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. |
木蟲(chóng) (小有名氣)
木蟲(chóng) (小有名氣)

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