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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