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

[Rocquefelte]

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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>>
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