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bioman82

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[ÇóÖú] ¹ØÓÚwork funciton,Ϊʲô²»µ¯³öPotential Profile.xcd ÒÑÓÐ1È˲ÎÓë

ÐèÒª¼ÆËãwork funciton,¾ßÌå²½Öè²Î¿¼helpÀïÃæµÄÎļþ,¾ßÌå¹ý³ÌÈçÏÂ,
1.importÁËbulk Mo,
2. ½á¹¹ÓÅ»¯,GGA+PBE;
3, ÇÐÃæ110,Èý²ã,×îϲã¹Ì¶¨,Õæ¿Õ²ãºñ¶È5A(È¡µÄС,¼Ó¿ì¼ÆËã),
4. ÓÅ»¯½á¹¹, GGA+PBE
5. CASTEP/ANALYSIS/POTENTIALS/IMPORT,³öÏÖÁËisosurface,µ«ÊÇûÓгöÏÖhelpÎļþÖÐËùνµÄpotential profile.xcd
,²»ÖªµÀÄÄÀï³öÏÖÁËÎÊÌâ?Íû¸ßÊÖÖ¸µã.¶àл.


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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nwx_ky

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by lushunqi at 2012-03-13 13:26:01:
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youzhizhe(½ð±Ò-2): °æ¹æ3.8Ìõ´¦·£¡£ 2011-05-15 19:22:48
bioman82(½ð±Ò+1): ÎÊÌâÒÀȻûÓнâ¾ö 2011-05-27 14:36:03
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lushunqi

½û³æ (СÓÐÃûÆø)

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3Â¥2012-03-13 12:46:35
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lushunqi

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