[Wien] How to choose different planes for electron charge density

[Tomas Kana]

Dear Yasir Ali, 

The editing of file case.in5 is described best in the latest version of 
usersguide 

http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

on pages 127 and 128.  


Simply, if you have simple cubic lattice, 

you can say that the origin of your plane is at (0,0,0)

it means the first line in case.in5 would be 

0 0 0 1

and if you want to plot more atoms, than let's say 

x-end could be at (0,2,0) it means the second line in case.in5 would be 

0 2 0 1

and y-end could be at (0,0,1) it means the third line 

0 0 1 1 

Your plot should be a rectangle containing two unit cells in one direction 
and 

one unit cell in the second. 

For (111) plane in cubic lattice you would suggest 

Origin at 0 0 0 

x-end of (111) plane can be at (-1,1,0) and y-end at (0,-1,1)

Thus the first three lines of case.in5 would be like: 

 0 0 0 1 

-1 1 0 1

0 -1 1 1

Best regards 

Tomas 




"





 Hi Dear Wien2k users

I am facing a problem. I donot know how to choose a specific palne loke 100,
111, 101 etc for electron charge density plot. The only thing o know is that
in case.in5 i can edit following lines
_____________________________________
1 1 1 2                     # x, y, z, divisor    of origin   
1 0 0 1                     # x, y, z, divisor    of x-end
0 0 1 2                     # x, y, z, divisor    of y-end
_____________________________________
I donot know which  plane is represented by these lines and to choose 
101,100 etc how can i modify these lines.
My second question is about how to control number of atoms in electron 
density plot. I always obtain only 4 or 5 atoms in each plot. I want more 
atoms in this plot.

Thanks.
Yasir Ali 





                                                                            
                                                                            


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