[Wien] How to read Electron density Plot ?

qwef fwefwe wonder25w at yahoo.com
Fri Apr 20 04:38:03 CEST 2012


Thank you for your responce Yes I know that xcrysden shows Element symbols in unit cell but I in my electron density Plots I am not sure about the atoms . I am not sure, where are the oxygen atoms in my electron density Plot. Is there any way to identify Atoms in electron density Plots ?
Kindly guide


________________________________
 From: Gavin Abo <gsabo at crimson.ua.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Friday, April 20, 2012 10:16 AM
Subject: Re: [Wien] How to read Electron density Plot ?
 

Try clicking Display in the top menu, then Atomic Symbols in xcrysden.

On 4/19/2012 9:06 PM, qwef fwefwe wrote: 
Respected All Wien2k users
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>Its My First email to group .
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>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 . 
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>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 . 
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>Is there any way to display the names of atoms in electron density Plot in wien2k or by using xcrysden ?
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Looking for warm responce
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>
>_______________________________________________
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