[Wien] Momentum matrix elements between certain bands along a path

[Peter Blaha]

Come on: These energies are of course in Ry.

The states at -4 Ry are the Al-2p semicore states (4 atoms/cell * 3 p 
states = 12 eigenvalues, followed by O-2s around -0.8 Ry (6 atoms * one 
s orbital = 6 bands). Then follow the valence states and there must be 6 
* 3 =18 bands. Then comes the band gap ....

Now the band counting should be not too difficult ...

Regards

Am 03.11.2016 um 17:16 schrieb Yong Woo Kim:
> Thank you very much for the reply. It helped me a lot to understand the
> data.
>
> As you have suggested I have tried to "count" the eigenvalues in the
> case.output1 file but realised that the eigenvalues look strange. The
> first 86 eigenvalues which I believe have been taken into account in
> calculating the momentum matrix are as follows.
>
>      -4.1262932   -4.1256354   -4.1251633   -4.1251633   -4.1249426
>      -4.1249426   -4.1248262   -4.1245153   -4.1242407   -4.1242407
>      -4.1239953   -4.1239953   -0.9967463   -0.8244089   -0.8036964
>      -0.8036964   -0.7806875   -0.7806875   -0.0900531   -0.0168253
>       0.0106515    0.0106515    0.0926036    0.1002014    0.1002014
>       0.1756061    0.2016896    0.3136943    0.3136943    0.3233102
>       0.3233102    0.3821736    0.3821736    0.4154772    0.4154772
>       0.4178039    0.8795266    1.0925184    1.2136878    1.2691756
>
>       1.2691756    1.2833408    1.3316029    1.3316029    1.3380241
>       1.4260731    1.5008253    1.5008253    1.5092004    1.5092004
>       1.5282665    1.5908203    1.5945302    1.7702055    1.7702055
>       1.7989177    1.7989177    1.8954264    1.9042000    1.9075892
>       1.9230390    1.9230390    1.9674618    1.9674618    2.1821249
>       2.1821249    2.1888513    2.1982834    2.1982834    2.2296896
>       2.4044660    2.4044660    2.4079853    2.4962868    2.4962868
>       2.5909270    2.5909270    2.6344577    2.7437780    2.7437780
>
>       2.7923893    2.7923893    2.9237354    2.9661865    2.9838026
>       2.9838026
>
> Looking at the values, I guess the units are in eV.
>
> However, if I actually plot the band structure of Al2O3, there is a
> large band gap of about 6 eV and I cannot see this in the data above.
>
> I've tried adding the Fermi energy which seems to be about 5.6 eV but
> still it doesn't make sense. The plot of the band structure seems to
> look okay comparing with other references. Is there something that I am
> misunderstanding about the output file?
> The calculation steps that I have carried out (in my memory) are as follows.
>
> init_lapw
> run_lapw
> create case.klist_band from xcrysden
> x kgen
> x lapw1
> x lapw2 -fermi
> x lapw1 -band
> x optic
>
> Thank you very much in advance.
>
> Best regards,
> Yong Woo Kim
>
>
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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