[Wien] How to read Electron density Plot ?

[Stefaan Cottenier]

> I have obtained electron density Plot in 110 and 100 Plane . My compound
> contains 3 atoms Copper(Z=29) , Alluminium (Z=13) and Oxygen (Z=8). The
> total no of atoms in my cell are 14 cosisting of 8 oxygen, 4 Aluminium
> and 2 Copper atoms .
> My question is that which of these atoms represent Cu, Al and O in Plots
> . Do help me to identify them . Can anyone label them on Plots and send
> them to me .
> Is there any way to display the names of atoms in electron density Plot
> in wien2k or by using xcrysden ?

I don't think a display of names on the plot is possible. Anyway, this 
shouldn't be too hard. You *know* which planes you have taken for the 
plot. Look at your crystal (xcrysden), and you'll see which atoms are 
where in this plane.

Even better: xcrysden allows you to draw the plane with the computed 
electron density directly in the 3D view of the crystal. That makes it 
straightforward to identify all atoms.

Stefaan