[Wien] Question about wave function and case.almblm file

[gutowska at agh.edu.pl]

Dear Professor Blaha and users of Wien2k,

I am trying to get wave function from *.radwf and *.almblm files (in 
order to calculate Hopfield parameter).  However, I have a problem with 
local orbitals.

In User Guide there is an information that local orbitals are 
k-independent, so I thought, that in order to get local orbital I should 
multiply the corresponding basis functions from *radwf by A_lm, B_lm and 
C_lm of freely chosen k-point from *almblm file.

However, in *.almblm file the A_lm coefficients of local orbital (8th 
and 9th columns) seem to be k-dependent (they are different for 
different k-points), e.g.

   K-POINT:  0.0208333333  0.0208333333  0.0208333333    83  13           
1
            1           1           5  jatom,nemin,nemax
            1   ATOM
            1  1.446759259259260E-004  NUM, weight
    0   0   1  0.11018906E-01  0.00000000E+00   -0.34384483E-01  
0.00000000E+00   -0.99978407E+00  0.00000000E+00    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00
    1  -1   2  0.10910331E-02 -0.10910331E-02   -0.28815122E-02  
0.28815122E-02   -0.16313988E-02  0.16313988E-02    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00
    1   0   3  0.00000000E+00 -0.15429538E-02    0.00000000E+00  
0.40750736E-02    0.00000000E+00  0.23071463E-02    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00
    1   1   4  0.10910331E-02  0.10910331E-02   -0.28815122E-02 
-0.28815122E-02   -0.16313988E-02 -0.16313988E-02    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00
...
   K-POINT:  0.0416666667  0.0416666667  0.0208333333    83  13           
2
            1           1           5  jatom,nemin,nemax
            1   ATOM
            1  4.340277777777782E-004  NUM, weight
    0   0   1  0.10715529E-01  0.00000000E+00   -0.33458040E-01  
0.00000000E+00   -0.99972925E+00  0.00000000E+00    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00
    1  -1   2  0.21642513E-02 -0.10795369E-02   -0.57119968E-02  
0.28476341E-02   -0.32356411E-02  0.16136986E-02    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00
    1   0   3  0.00000000E+00 -0.30607136E-02    0.00000000E+00  
0.80779833E-02    0.00000000E+00  0.45758876E-02    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00
    1   1   4  0.21642513E-02  0.10795369E-02   -0.57119968E-02 
-0.28476341E-02   -0.32356411E-02 -0.16136986E-02    0.00000000E+00  
0.00000000E+00    0.00000000E+00  0.00000000E+00


How should I handle that?

I would appreciate any answer or hint.

Best regards,
Sylwia Gutowska
PhD student, AGH UST in Krakow, Poland