[Wien] the parameter of denominator in the file of case.in5
umbingz at isl.ac.cn
Sun Mar 4 15:56:20 CET 2012
Good to receive your help again, yes, your example is very helpful!
Using your example, I am wondering if it works when I use the fraction coodinates as following:
0 0 0.25 1
1 0 0 1
0 1 0 1
More generally, can I use the fractional coordinates from XRD structure such as x=0.2154, y=0.2813, z=0.1177 with the denominator of 1?
> 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
> 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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