[Wien] Plotting Electron Densities

[Michael Frotscher]

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Hello, Wien-ML

I'm trying to understand the coordinate scheme when calculating electron 
densities. The documentation says:

0 0 0 1           # origin of plot: x,y,z,denominator
1 0 0 1           # x-end of plot
0 1 0 1           # y-end of plot

So I use (000) as the origin and (100) and (010) to span a plane which is the 
base of my plot. Doing that with the cubic TiC-example gives the expected 
result, Ti in the corners and in the center, C along the sides of the 
elementary cell.

However, this plot should be inverted if I move half an elementary cell in any 
direction. So if I wanted to move the plane half a cell along the z-axis, I'd 
set:
0 0 0.5 1                     
1 0 0.5 1                     
0 1 0.5 1   
I seem to be doing something wrong here, as this gives me the same plot as 
above.
If I want to plot the density along the cubic close packing, I would need to 
set:
0 0 0 1                     
1 0 1 1                     
0 1 1 1
wouldn't I? But instead of seeing the closely packed Ti-Atoms with 6 as their 
coordination, I get something cubic which is 8-fold coordinated (just 
counting the plane itself).

Thanks in Advance,                 
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany


 
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