[Wien] the parameter of denominator in the file of case.in5

[Rocquefelte]

Dear Bing,

Let's consider an example. You want to plot the (a,b) plane with z = 1/4.
To do so, you should use the following file:

0 0 1 4 # origin of plot: x,y,z,denominator
4 0 0 4 # x-end of plot
0 4 0 4 # y-end of plot

But you can also use the following file:


0 0 4  16 # origin of plot: x,y,z,denominator
16 0 0 16 # x-end of plot
0 16 0 16 # y-end of plot

Or whatever you want, which will alow you to properly describe the plane 
you want.
The denominator alllows you to specifies the coordinates using integer 
numbers: ix, iy, iz - which divided by idv allows to have an accurate 
position of your plane.

Hope that this example will be helpful.

Best regards

Xavier


On 03/04/2012 03:04 PM, Zhou Bing wrote:
> Dear all,
> According to UG (p.119), the first three lines in the file of case.in5 determine the plane for plotting electron density, however, I do not understand the parameter of the 4th column (denominator): is it arbitrary? how to determine a proper denominator?
> Another quesiton is that it seems the number in 4th row (x, y, z nshells) do not change the plot, am I right?
> Any comments, suggestions and instructions are h ighly appreciated!
> Best wishes,
> Bing
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