[Wien] Correct band indexing in Wien2k?

[tran at theochem.tuwien.ac.at]

Hi,

There are probably bugs in your code. In addition, in some cases
the norm is very different from 1. Without knowing how you are
calculating the norm it's not possible to say more.

FT

On Tuesday 2017-07-18 19:21, Dara Goldar wrote:

>Date: Tue, 18 Jul 2017 19:21:58
>From: Dara Goldar <dara.goldar at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Correct band indexing in Wien2k?
>
>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
>
> -------------------------------
>
> -------------------------------
>
>
>