<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Stefan</span></div>
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<div><span>Thank you very much . If its convenient for you Do provide me some steps</span> that how can I draw the plane with the computed
electron density directly in the 3D view of the crystal ?</div>
<div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Stefaan Cottenier <Stefaan.Cottenier@UGent.be><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Friday, April 20, 2012 3:03 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] How to read Electron density Plot ?<br> </font> </div> <br>
<br>> I have obtained electron density Plot in 110 and 100 Plane . My compound<br>> contains 3 atoms Copper(Z=29) , Alluminium (Z=13) and Oxygen (Z=8). The<br>> total no of atoms in my cell are 14 cosisting of 8 oxygen, 4 Aluminium<br>> and 2 Copper atoms .<br>> My question is that which of these atoms represent Cu, Al and O in Plots<br>> . Do help me to identify them . Can anyone label them on Plots and send<br>> them to me .<br>> Is there any way to display the names of atoms in electron density Plot<br>> in wien2k or by using xcrysden ?<br><br>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.<br><br>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.<br><br>Stefaan<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br><br><br> </div> </div> </div></body></html>