[福彩3d字迷列表]在福彩3d字迷中查看变形密度

奥利维尔风格 scm.com的visser
9月4日星期三11:49:53 2013年

Dear Jonathan Miorelli,

You can easily see something like the deformation density for 福彩3d字迷 with 福彩3d字迷view (part of the 福彩3d字迷-GUI).

The deformation density is the difference between the final SCF density and the initial density (the sum-of-fragments density).
You can define a calculated field to generate this deformation density field, and use a double isosurface to visualize it.

1. Open your 福彩3d字迷 result file (the .t21 file) with 福彩3d字迷view

2. In 福彩3d字迷view: use the Fields -> Calculated Field menu command

In the calculated fields control line (C-1, at the bottom of the 福彩3d字迷view window) 

3. Use the first pull-down menu (initially blank) and select Density -> SCF, this will cause the SCF density to be calculated
4. The second pull-down menu should read "-" (thus, no need to change it)
5. Use the third pull-down menu and select Density -> Sum Frag, this will cause the sum of fragments density to be calculated

Now you have the difference density (called C-1), and you can visualize it with for example the double isosurface option:

6. Ue the Add -> Isosurface: Double (+/-) command
7. In the Isosurface control line use the pull-down menu to select the C-1 field ((Other -> 1 -> C1)

Now you will see the difference density.

8. Adjust the isosurface value to your needs (probably something like 0.005)


The difference density often contains small features, and will not look very smooth due to the grid used for visualization.
You can improve the picture by using a finer grid (Fields -> Grid -> Medium for example), and/or by using Interpolated fields.

Best regards,

Olivier

On Sep 3, 2013, at 20:20, Jonathan Miorelli wrote:

> Hello All,
> 
> I'm wondering if anyone knows how to view the deformation density for an 福彩3d字迷 calculation (similar to how one can view it from a BAND calculation)? Any help you can provide would be greatly appreciated.
> 
> Thanks,
> Jonathan Miorelli
> Research Associate
> Molecular Theory Group
> Colorado School of Mines
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