[Wien] interface between WIEN2k and Wannier90

[fatemeh.mirjani]

DEar Prof.Blaha;

Please accept my thanks for your consideration.

According to your guidelines I noticed that I didn’t multiplied pi/a in (Gi-Gj).
So I should find theta{[( pi/a)*(Gi-Gj) ]+G(k,b)}
Where G(k+b) denotes the reciprocal space vector that moves (k+b) into the first brillouin zone, [k+b]=k+b-G(k+b).
G(k,b) is the vector such as this:
 0  0  1
 0  0 -1
 1  0  0 
-1  0  0 
 0  1  0 
 0 -1  0
…..
…..

So if the[ (pi/a) *(Gi-Gj) ]+G(k,b) be a multiple of (pi/a) I can calculate theta (I can find it from the result of rean0.F & setfft.f), but regarding to the amount of G(k,b)  [ (pi/a) *(Gi-Gj) ]+G(k,b) cannot be a multiple of (pi/a). Am I right? I don't kow what should I do?
-------------------

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-vectors: 0    0   0.5 
           0    0.5 0
            .....
            .....
for example:
k+b=(0.0 0.0 0.5)+(0    0   0.5)=(0 0 1)
G(k+b)=(0  0 -1)
[k+b]=(0 0 0)

-------------------

I'm anxiousy looknig forward your reply.

Best, 
Fatemeh

---------------------------------------------------------------------
The procedure to extract theta(G) :
I did 2 steps:

Firstly at the end of rean0.F , I wrote
       do I1=1,IFFT1
       do I2=1,IFFT2
       do I3=1,IFFT3
        write(6788,*)I1,I2,I3,U(I1,I2,I3)
       end do
       end do
       end do

Secondly, at setfft.f I wrote "write(6664,*)I1,I2,I3,kkk(1,j),kkk(2,j),kkk(3,j)"
after these lines:      
      I1=ii1
        IF(I1.LT.0) I1=I1+IFFT1
      I2=ii2
        IF(I2.LT.0) I2=I2+IFFT2
      I3=ii3
        IF(I3.LT.0) I3=I3+IFFT3


Finally I wrote a program to extarct the theta(G) which is corresponding to it's G-vector.
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