[Wien] Using rhoplot

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Wed Dec 15 12:27:12 CET 2004


> (1) is it possible to plot the charge distribution by using other tools?
Basically you can use any software which produces contour plots when you import
the case.rho file into this software. This starts with gnuplot, but
also Windows software like origin,... can do this.

> (2) can you make a dtailed explanation for the sentence:" the contours
> starts from 1X10^(-3) eletron/au^3, and change successively by a factor of
> root(2)"

Is this a problem? It means that the lowest contour (the outermost) represents
a value of rho=0.001 e/au^3, the next one is at 0.001414, then at 0.002,....

Such grids are often used when functions have flat and steep parts....

                                      P.Blaha
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