[QE-users] banduppy for band unfolding
Marcelo Falcão de Oliveira
marcelo.falcao at usp.br
Thu Mar 3 12:58:47 CET 2022
Dear Ken,
You can use the seek-path from materials cloud as already said, but if
you want specify the number of points in your BZ path just use the
following python script, also based on seek-path library:
https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing
Best regards,
Em qua., 2 de mar. de 2022 às 14:05, kenneth senados <
kenneth.senados at ustp.edu.ph> escreveu:
> 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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--
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100, Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.falcao at usp.br
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