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Band-edge positions evaluated via sumo-bandstats in collinear antiferromagnetic NiO #231
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There is no direct Gamma-H2 segment in this band dispersion plot; it seems to be calculated on a different k-point path to the Can you also clarify which spacegroup we are looking at? By default |
Thank you very much for reply! The high-symmetry k-point paths in the fully relaxed AFM-NiO cell were gererated via the SeeK-path program in vise. A band dispersion diagram created via sumo-bandplot is here. The space group in my AFM-NiO cell with magnetic moment in two Ni atoms was R-3m. |
You can force It looks like the paths are the same in your plots, anyway, so we can compare directly. Are you sure that Magnetic spacegroups can be a headache indeed and you will probably have to deal with them at some point: but as these plots are on the same path I don't think that is causing the discrepancy. |
Is it possible to change the method of searching for band-edge positions in spin-polarized systems?
My purpose is on the quick calculation of effective masses in various insulators including spin-polarized systems with non-zero spin magnetic moments.
As shown in the band-dispersion diagram attached here, in collinear antiferromagnetic NiO (AFM NiO), its VBM and CBM are in (0.500, 0.500, 0.500) (T point) and (-0.438, 0.312, 0.312) (in T-H2 line), respectively.
This diagram was created via vise, which is developed by Y. Kumagai.
The band-edge positions mentioned above are also visually confirmed in a vasprun.xml file and an OUTCAR file.
band_NiO_ColinearAFM.pdf
However, the command sumo-bandstats seems to give a different result from the above.
The CBM position is not consistent with the above result.
Meanwhile, in spin-unpolarized systems, VBM and CBM positions seem to be successfully found.
The part of the results of the command sumo-bandstats in AFM NiO is as follows:
Valence band maximum:
Energy: 6.623 eV
k-point: [0.50, 0.50, 0.50]
k-point location: T
k-point indices: 32
k-point degeneracy: 1
Band indices: 21, 22(Up), 21, 22(Down)
Conduction band minimum:
Energy: 10.020 eV
k-point: [0.61, 0.39, 0.50]
k-point location: between GAMMA-H_2
k-point indices: 55
k-point degeneracy: 6
Band indices: 23(Up), 23(Down)
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