Dear Kenneth,
there is a very comprehensive tool to obtain k-point paths that are
compliant with the guidelines from the international union of
crystallography - I strongly recommed you use those.
You can find it online here:
https://www.materialscloud.org/work/tools/seekpath
with also links to the paper and the relevant python library.
nicola
On 02/03/2022 18:04, kenneth senados wrote:
Dear QE Users,
I am studying the tutorial files for banduppy used for band unfolding.
I would like to ask how this "K_POINTS crystal" below has been
generated. I tried kpoints.x but the kpoints below does not match with
the output of kpoints.x
---------------------------------------------------------------------------------
K_POINTS crystal
84
0.00000000 0.00000000 0.00000000 1
0.00000000 0.03846154 0.00000000 1
0.00000000 0.07692308 0.00000000 1
0.00000000 0.11538462 0.00000000 1
0.00000000 0.15384615 0.00000000 1
0.00000000 0.19230769 0.00000000 1
0.00000000 0.23076923 0.00000000 1
0.00000000 0.26923077 0.00000000 1
0.00000000 0.30769231 0.00000000 1
0.00000000 0.34615385 0.00000000 1
0.00000000 0.38461538 0.00000000 1
0.00000000 0.42307692 0.00000000 1
0.00000000 0.46153846 0.00000000 1
0.00000000 0.50000000 0.00000000 1
0.00000000 0.53846154 0.00000000 1
0.00000000 0.57692308 0.00000000 1
0.00000000 0.61538462 0.00000000 1
0.00000000 0.65384615 0.00000000 1
0.00000000 0.69230769 0.00000000 1
0.00000000 0.73076923 0.00000000 1
0.00000000 0.76923077 0.00000000 1
0.00000000 0.80769231 0.00000000 1
0.00000000 0.84615385 0.00000000 1
0.00000000 0.88461538 0.00000000 1
0.00000000 0.92307692 0.00000000 1
0.00000000 0.96153846 0.00000000 1
0.02272727 0.02272727 0.02272727 1
0.02678571 0.02678571 0.00000000 1
0.03125000 0.00000000 0.03125000 1
0.04545455 0.04545455 0.04545455 1
0.05357143 0.05357143 0.00000000 1
0.06250000 0.00000000 0.06250000 1
0.06818182 0.06818182 0.06818182 1
0.08035714 0.08035714 0.00000000 1
0.09090909 0.09090909 0.09090909 1
0.09375000 0.00000000 0.09375000 1
0.10714286 0.10714286 0.00000000 1
0.11363636 0.11363636 0.11363636 1
0.12500000 0.00000000 0.12500000 1
0.13392857 0.13392857 0.00000000 1
0.13636364 0.13636364 0.13636364 1
0.15625000 0.00000000 0.15625000 1
0.15909091 0.15909091 0.15909091 1
0.16071429 0.16071429 0.00000000 1
0.18181818 0.18181818 0.18181818 1
0.18750000 0.00000000 0.18750000 1
0.18750000 0.18750000 0.00000000 1
0.20454545 0.20454545 0.20454545 1
0.21428571 0.21428571 0.00000000 1
0.21875000 0.00000000 0.21875000 1
0.22727273 0.22727273 0.22727273 1
0.24107143 0.24107143 0.00000000 1
0.25000000 0.00000000 0.25000000 1
0.25000000 0.25000000 0.25000000 1
0.26785714 0.26785714 0.00000000 1
0.27272727 0.27272727 0.27272727 1
0.29464286 0.29464286 0.00000000 1
0.29545455 0.29545455 0.29545455 1
0.31818182 0.31818182 0.31818182 1
0.32142857 0.32142857 0.00000000 1
0.34090909 0.34090909 0.34090909 1
0.34821429 0.34821429 0.00000000 1
0.36363636 0.36363636 0.36363636 1
0.37500000 0.37500000 0.00000000 1
0.38636364 0.38636364 0.38636364 1
0.40178571 0.40178571 0.00000000 1
0.40909091 0.40909091 0.40909091 1
0.42857143 0.42857143 0.00000000 1
0.43181818 0.43181818 0.43181818 1
0.45454545 0.45454545 0.45454545 1
0.45535714 0.45535714 0.00000000 1
0.47727273 0.47727273 0.47727273 1
0.48214286 0.48214286 0.00000000 1
0.50000000 0.50000000 0.50000000 1
0.50892857 0.50892857 0.00000000 1
0.53571429 0.53571429 0.00000000 1
0.56250000 0.56250000 0.00000000 1
0.58928571 0.58928571 0.00000000 1
0.61607143 0.61607143 0.00000000 1
0.64285714 0.64285714 0.00000000 1
0.66964286 0.66964286 0.00000000 1
0.69642857 0.69642857 0.00000000 1
0.72321429 0.72321429 0.00000000 1
0.75000000 0.75000000 0.00000000 1
--------------------------------------------------------------------------------
any help is much appreciated.
Thank you.
Best regards,
Ken
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----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
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