[Wien] Reg: wannier function

[Swetarekha Ram]

Dear users,

     I am trying to calculate the wannier function of perovskite structure.
I have gone through the UG and I could able to do the same for the SrVO3.
But for my present compounds, I am not getting the same band structure with
wien2k and wannier function programme.

I was checking all the output files, and got some difference in the
case.outputkgen and SrVO3.outputkgen file, though it has same space group
and no of point groups same.

In my present compounds, It has number of point group = 2
But my first few line of the case.outputkgen looks like

ortho=  T
  R1 =   9.821100  0.000000  0.000000
  R2 =   0.000000  9.821100  0.000000
  R3 =   0.000000  0.000000  9.821100
  DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
    SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX NR.
3   SYMMETRY MATRIX NR.  4
        1    0    0              0    0    0              0    0
0              0    0    0
        0    1    0              0    0    0              0    0
0              0    0    0
        0    0    1              0    0    0              0    0
0              0    0    0
    G1        G2        G3
   0.101822  0.000000  0.000000
   0.000000  0.101822  0.000000
   0.000000  0.000000  0.101822
    G1        G2        G3
   0.639764  0.000000  0.000000
   0.000000  0.639764  0.000000
   0.000000  0.000000  0.639764


Did I miss something, such that it is effecting my band structure plots ?
Because the SrVO3.outputkgen looks


ortho=  T
  R1 =   7.261300  0.000000  0.000000
  R2 =   0.000000  7.261300  0.000000
  R3 =   0.000000  0.000000  7.261300
  DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
  NUMBER OF POINT GROUP OPERATIONS =    2
    SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX NR.
3   SYMMETRY MATRIX NR.  4
        1    0    0             -1    0    0              0    0
0              0    0    0
        0    1    0              0   -1    0              0    0
0              0    0    0
        0    0    1              0    0   -1              0    0
0              0    0    0
    SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX NR.
3   SYMMETRY MATRIX NR.  4
        1    0    0             -1    0    0              0    0
0              0    0    0
        0    1    0              0   -1    0              0    0
0              0    0    0
        0    0    1              0    0   -1              0    0
0              0    0    0
    G1        G2        G3
   0.137716  0.000000  0.000000
   0.000000  0.137716  0.000000
   0.000000  0.000000  0.137716
    G1        G2        G3
   0.865298  0.000000  0.000000
   0.000000  0.865298  0.000000
   0.000000  0.000000  0.865298

I need suggestion to proceed further

Thanking You

-- 
Swetarekha Ram,
Research Scholar,
Dept. of Physics,
IIT Hyderabad.
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