[Wien] How to read Electron density Plot ?

[qwef fwefwe]

Dear Stefan

Thank you very much . If its convenient for you Do provide me some steps that how can I draw the plane with the computed 
electron density directly in the 3D view of the crystal ?


________________________________
 From: Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Friday, April 20, 2012 3:03 PM
Subject: Re: [Wien] How to read Electron density Plot ?
 

> 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
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