[Wien] Theta{ [(2pi/a)* (Gi-Gj)] + G(k,b)}

[fatemeh.mirjani]

Dear Prof. Blaha;

According to your explanations I wrote in the program Theta{ [(2pi/a)* (Gi-Gj)] + G(k,b)} where G(k,b) is a vector such as this list:

 0  0  1
 0  1  0
 0 -1  0
-1  0  0
-1 -1  0
 1  0  0
 .....
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
For example we have 
mp_grid : 2 2 2

begin kpoints
0.0 0.0 0.0
0.0 0.0 0.5
0.0 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.0
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.5 0.5
end kpoints

b-vector: 0    0   0.5 

k+b=(0.0 0.5 0.5)+(0    0   0.5)=(0 0.5 1)

G(k+b)=(0 0 1)

[k+b]=k+b-G(k+b)=(0 0.5 1)-(0 0 1)=(0.0 0.5 0.0)
                                                 
so G(k+b) denotes the reciprocal space vector that moves (k+b) into the first brillouin zone.    
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
(I put "a" in Bohr unit.)

and in the list of the amounts of theta(G) I changed theta(G) to theta((2pi/a)*G).

but my problem has remained yet.There are a lot of theta{ [(2pi/a)* (Gi-Gj)] + G(k,b)} which aren't in the list of theta that I've extracted from WIEN2k.

Have I made a mistake in somewhere?

I'm anxiously looking forward your guidelines.

Best,
Fatemeh