[Wien] Correct band indexing in Wien2k?

[Dara Goldar]

Dear Wien2k team,

I have implemented a routine which computes the norm of
Wien2k-wavefunctions, but I'm not able to make sense of the band indexing
from Wien2k.

Having run a simulation on GaAs without spin-orbit coupling  on a 72
k-points mesh in the irreducible BZ,  I use my routine to find the
wavefunction distribution between the atomic spheres and the interstitifal
region for a couple of bands.* Note that my routine is run for k=(0,0,0).*

According to the scf-file bands bands 10-14 are occupied, while bands 15-20
are not. At the origin, I expected bands 12-14 to be identical in terms of
the weight between the atomic spheres and the interstitial region. Looking
at the results, it is bands 13-15 that have identical distribution between
the wavefunction.

Any idea what is going on here?

Both the scf-file and the results of my routines follow:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
         :KPT   :      NUMBER OF K-POINTS:    72
       Insulator, EF-inconsistency corrected
:GAP  :    0.0214 Ry =     0.291 eV   (provided you have a proper k-me

         Bandranges (emin - emax) and occupancy:
:BAN00004:   4   -2.282987   -2.282373  2.00000000
:BAN00005:   5   -2.282902   -2.282373  2.00000000
:BAN00006:   6   -0.792383   -0.783480  2.00000000
:BAN00007:   7   -0.783879   -0.780048  2.00000000
:BAN00008:   8   -0.783879   -0.779910  2.00000000
:BAN00009:   9   -0.779980   -0.776925  2.00000000
:BAN00010:  10   -0.778003   -0.776557  2.00000000
:BAN00011:  11   -0.633800   -0.448213  2.00000000
:BAN00012:  12   -0.196917    0.307491  2.00000000
:BAN00013:  13    0.016484    0.307491  2.00000000
:BAN00014:  14    0.079253    0.307491  2.00000000
:BAN00015:  15    0.328892    0.584443  0.00000000
:BAN00016:  16    0.430534    0.724988  0.00000000
:BAN00017:  17    0.578465    1.028535  0.00000000
:BAN00018:  18    0.578465    1.028535  0.00000000
:BAN00019:  19    0.842974    1.090273  0.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

J_1 denotes the complex contribution from the atomic spheres.
J_2 denotes the complex contribution from the interstitial region.
The norm is given by  ABS( J_1+J_2 ).

nInit denotes the band at which the norm is computed, and the norm is
computed at k=(0,0,0).

 nInit,          10

J_1=   0.97681  -0.00000

J_2=   0.02284  -0.00000

J_1+J_2=   0.99966  -0.00000

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

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

 nInit,          11

J_1=   0.97681   0.00000

J_2=   0.02284  -0.00000

J_1+J_2=   0.99965   0.00000

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

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

 nInit,          12

J_1=   0.55918  -0.00000

J_2=   0.44016   0.00000

J_1+J_2=   0.99934  -0.00000

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

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

 nInit,          13

J_1=   0.62745   0.00000

J_2=   0.36166   0.00000

J_1+J_2=   0.98911   0.00000

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

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

 nInit,          14

J_1=   0.62745   0.00000

J_2=   0.36166  -0.00000

J_1+J_2=   0.98911   0.00000

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

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

 nInit,          15

J_1=   0.62745   0.00000

J_2=   0.36166  -0.00000

J_1+J_2=   0.98911   0.00000

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

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

 nInit,          16

J_1=   0.40603  -0.00000

J_2=   0.57574  -0.00000

J_1+J_2=   0.98177  -0.00000

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

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

 nInit,          17

J_1=   0.40603  -0.00000

J_2=   0.57574   0.00000

J_1+J_2=   0.98177  -0.00000

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

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

 nInit,          18

J_1=   0.40603   0.00000

J_2=   0.57574  -0.00000

J_1+J_2=   0.98177   0.00000

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

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

 nInit,          19

J_1=   0.39499  -0.00000

J_2=   0.60502   0.00000

J_1+J_2=   1.00001  -0.00000

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