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 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/a951aad9/attachment.htm>