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K-points for band structure plots are typically selected according to your Brillouin-zone. Look up the high symmetry k-points of the BZ of your lattice type. |
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Hello everyone,
I am a new user to the DFTB+ and I am learning to make calculations for 2D COFs. But I am confused on the K points that I have to use for my calculations. How should I get those K points.
For examples I followed the recipes for TiO2 and calculated the Density of States but the K points used in the Band structure calculations
KPointsAndWeights = Klines {
1 0.5 0.5 -0.5 # Z
20 0.0 0.0 0.0 # G
45 0.0 0.0 0.5 # X
10 0.25 0.25 0.25 # P
}
How are this points selected?
Do anyone have idea regarding this?
Also, when I calculated DOS for my COFs, I got the same DOS for 7-8 trials but the DOS I got from DFT and DFTB are completely different. Currently I am doing my calculation for an unitcell of 84 atoms.
I would be happy to any discussions and answer to this question.
Thank you!
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