[QE-users] banduppy for band unfolding

kenneth senados kenneth.senados at ustp.edu.ph
Wed Mar 2 18:04:36 CET 2022


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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