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

[Yasir Ali]

Thanks a lot Tomas Kana and M. Arshad sb


 

Regards: 
Yasir Ali
Scientific  Officer
NINVAST
NCP Complex
 Quaid Azam University 
Islamabad Pakistan



________________________________
 From: Tomas Kana <kana at seznam.cz>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Monday, May 13, 2013 2:56 PM
Subject: Re: [Wien] How to choose different planes for electron charge density
 


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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