[Wien] charge density difference

hazem salem salemhadihazem at yahoo.com
Sun Feb 10 12:28:36 CET 2008


Dear WIEN2k usres,

                                 I want to plot the charge density difference to see the bonding in ZrO2. In this case, I did the following:

1. change the N to P in the case.inst file
2.  x lstart -sigma
3. x lapw5
6. rhoplot

So does this mean that I got the charge density difference between ZrO2 and the atomic densities of Zr and O?? 

Thanks in advance
Hazem


      ____________________________________________________________________________________
Never miss a thing.  Make Yahoo your home page. 
http://www.yahoo.com/r/hs
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080210/75c40676/attachment.html


More information about the Wien mailing list