They were most likely done by hand. You can do these paths in a few minutes with any scripting program, I personally use gnu/octave, but anything that can do iteration, sum and multiplication will do, if operated with a brain, even MS excel.
-- Lorenzo Paulatto - Paris On Mar 2 2022, at 6:04 pm, kenneth senados <[email protected]> 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 > Disclaimer: > The information in this electronic message is privileged and confidential, > intended only for use of the individual or entity named as addressee and > recipient. If you are not the addressee indicated in this message (or > responsible for delivery of the message to such person), you may not copy, > use, disseminate or deliver this message. In such case, you should > immediately delete this e-mail and notify the sender by reply e-mail. Please > advise immediately if you or your employer do not consent to Internet e-mail > for messages of this kind. Opinions, conclusions and other information > expressed in this message are not given, nor endorsed by and are not the > responsibility of USTP unless otherwise indicated by an authorized > representative of USTP independent of this > message._______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
