[Wien] Correct band indexing in Wien2k?

[Lyudmila Dobysheva]

18.07.2017 21:21, Dara Goldar wrote:
> Having run a simulation on GaAs without spin-orbit coupling ...
> 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.

I cannot understand your problem.

> At the origin, I expected bands 12-14 to be identical in
> terms of the weight between the atomic spheres and the
> interstitial region.

Why did you expect this?

> :BAN00005:   5   -2.282902   -2.282373  d core electron from As
> :BAN00006:   6   -0.792383   -0.783480  d core electron from Ga
> :BAN00007:   7   -0.783879   -0.780048  |
> :BAN00008:   8   -0.783879   -0.779910  |
> :BAN00009:   9   -0.779980   -0.776925  |
> :BAN00010:  10   -0.778003   -0.776557  d core electron from Ga
> :BAN00011:  11   -0.633800   -0.448213  s core electron from As
> :BAN00012:  12   -0.196917    0.307491  s Valence El
> :BAN00013:  13    0.016484    0.307491  p Valence El
> :BAN00014:  14    0.079253    0.307491  p Valence El
> :BAN00015:  15    0.328892    0.584443  p Valence El

 From a first glance, I'd say your results correspond.

Best wishes
   Lyudmila Dobysheva
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