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 >>> >>> >>> >>> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
