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

[Zhou Bing]

Dear Xavier,
Now I understand it better, many thanks!
Best wishes,
Bing





> 
> No, you should express the coordinates with integers. It is the reason 
> why idv is useful.
> 
> For coordinates like 0.2154 0.2813 0.1177, you should specify:
> 
> 2154 2813 1177 10000
> 
> Here idv = 10000.
> 
> Best regards
> 
> Xavier
> 
> On 03/04/2012 03:56 PM, Zhou Bing wrote:
> > Dear Xavier,
> > 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?
> >
> > Thanks again!
> >
> > Bing
> >
> >
> >> 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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