[xcrysden] Electron density

pradeep bisht psbishtphyjiwaji at yahoo.co.in
Thu Dec 11 12:44:33 CET 2008


respect to all xcrysden users,

I am using wien2k for my project I want to know how I can calculate the electron density using xcrysden 
I have  Select 2D-plot
Specified a resolution of 100 points
Selected a plane by selecting 3 atoms and define these 3 atoms by
  clicking on them
Choose  rectangular parallelogram and enlarge the
  rectangular selection by 0.5 and updtate the display and submit 
Another  window appear
How to select the no of shell  what is the meaning of X shell and y and z
X shells
 y Shell
Z shell
I have make them default
as 
3
2
3
Select density fleg rho
unit flag Ang
norm flag val
and submit another window appear here degree of cubic supline is one chose the rainbow colour option.
select scale function  linear
and plot 
is this is write way to visulize the electron density

Thanking u
Pradeep





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