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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