! Pwscf input file created with ciftopw.py ! Compound: CsBrO4 &control calculation = 'bands' prefix = 'CsBrO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9737757355437076 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7685595603790593 celldm(5) = -0.7685595603790593 celldm(6) = 0.5371191207581185 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01282051 1.0 0.00000000 0.00000000 0.02564103 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05128205 1.0 0.00000000 0.00000000 0.06410256 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.08974359 1.0 0.00000000 0.00000000 0.10256410 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.12820513 1.0 0.00000000 0.00000000 0.14102564 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17948718 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.20512821 1.0 0.00000000 0.00000000 0.21794872 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.24358974 1.0 0.00000000 0.00000000 0.25641026 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28205128 1.0 0.00000000 0.00000000 0.29487179 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32051282 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.35897436 1.0 0.00000000 0.00000000 0.37179487 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.39743590 1.0 0.00000000 0.00000000 0.41025641 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.43589744 1.0 0.00000000 0.00000000 0.44871795 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.47435897 1.0 0.00000000 0.00000000 0.48717949 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01254731 0.01254731 0.50000000 1.0 -0.02509461 0.02509461 0.50000000 1.0 -0.03764192 0.03764192 0.50000000 1.0 -0.05018922 0.05018922 0.50000000 1.0 -0.06273653 0.06273653 0.50000000 1.0 -0.07528383 0.07528383 0.50000000 1.0 -0.07528383 0.07528383 0.50000000 1.0 -0.08413209 0.08413209 0.49115175 1.0 -0.09298034 0.09298034 0.48230349 1.0 -0.10182859 0.10182859 0.47345524 1.0 -0.11067685 0.11067685 0.46460699 1.0 -0.11952510 0.11952510 0.45575873 1.0 -0.12837335 0.12837335 0.44691048 1.0 -0.13722161 0.13722161 0.43806223 1.0 -0.14606986 0.14606986 0.42921397 1.0 -0.15491811 0.15491811 0.42036572 1.0 -0.16376637 0.16376637 0.41151747 1.0 -0.17261462 0.17261462 0.40266921 1.0 -0.18146288 0.18146288 0.39382096 1.0 -0.19031113 0.19031113 0.38497270 1.0 -0.19915938 0.19915938 0.37612445 1.0 -0.20800764 0.20800764 0.36727620 1.0 -0.21685589 0.21685589 0.35842794 1.0 -0.22570414 0.22570414 0.34957969 1.0 -0.23455240 0.23455240 0.34073144 1.0 -0.24340065 0.24340065 0.33188318 1.0 -0.25224890 0.25224890 0.32303493 1.0 -0.26109716 0.26109716 0.31418668 1.0 -0.26994541 0.26994541 0.30533842 1.0 -0.27879366 0.27879366 0.29649017 1.0 -0.28764192 0.28764192 0.28764192 1.0 -0.28764192 0.28764192 0.28764192 1.0 -0.27865311 0.27865311 0.27865311 1.0 -0.26966430 0.26966430 0.26966430 1.0 -0.26067549 0.26067549 0.26067549 1.0 -0.25168668 0.25168668 0.25168668 1.0 -0.24269787 0.24269787 0.24269787 1.0 -0.23370906 0.23370906 0.23370906 1.0 -0.22472025 0.22472025 0.22472025 1.0 -0.21573144 0.21573144 0.21573144 1.0 -0.20674263 0.20674263 0.20674263 1.0 -0.19775382 0.19775382 0.19775382 1.0 -0.18876501 0.18876501 0.18876501 1.0 -0.17977620 0.17977620 0.17977620 1.0 -0.17078739 0.17078739 0.17078739 1.0 -0.16179858 0.16179858 0.16179858 1.0 -0.15280977 0.15280977 0.15280977 1.0 -0.14382096 0.14382096 0.14382096 1.0 -0.13483215 0.13483215 0.13483215 1.0 -0.12584334 0.12584334 0.12584334 1.0 -0.11685453 0.11685453 0.11685453 1.0 -0.10786572 0.10786572 0.10786572 1.0 -0.09887691 0.09887691 0.09887691 1.0 -0.08988810 0.08988810 0.08988810 1.0 -0.08089929 0.08089929 0.08089929 1.0 -0.07191048 0.07191048 0.07191048 1.0 -0.06292167 0.06292167 0.06292167 1.0 -0.05393286 0.05393286 0.05393286 1.0 -0.04494405 0.04494405 0.04494405 1.0 -0.03595524 0.03595524 0.03595524 1.0 -0.02696643 0.02696643 0.02696643 1.0 -0.01797762 0.01797762 0.01797762 1.0 -0.00898881 0.00898881 0.00898881 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 -0.02272727 1.0 0.04545455 0.04545455 -0.04545455 1.0 0.06818182 0.06818182 -0.06818182 1.0 0.09090909 0.09090909 -0.09090909 1.0 0.11363636 0.11363636 -0.11363636 1.0 0.13636364 0.13636364 -0.13636364 1.0 0.15909091 0.15909091 -0.15909091 1.0 0.18181818 0.18181818 -0.18181818 1.0 0.20454545 0.20454545 -0.20454545 1.0 0.22727273 0.22727273 -0.22727273 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27272727 0.27272727 -0.27272727 1.0 0.29545455 0.29545455 -0.29545455 1.0 0.31818182 0.31818182 -0.31818182 1.0 0.34090909 0.34090909 -0.34090909 1.0 0.36363636 0.36363636 -0.36363636 1.0 0.38636364 0.38636364 -0.38636364 1.0 0.40909091 0.40909091 -0.40909091 1.0 0.43181818 0.43181818 -0.43181818 1.0 0.45454545 0.45454545 -0.45454545 1.0 0.47727273 0.47727273 -0.47727273 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49115175 0.50884825 -0.49115175 1.0 0.48230349 0.51769651 -0.48230349 1.0 0.47345524 0.52654476 -0.47345524 1.0 0.46460699 0.53539301 -0.46460699 1.0 0.45575873 0.54424127 -0.45575873 1.0 0.44691048 0.55308952 -0.44691048 1.0 0.43806223 0.56193777 -0.43806223 1.0 0.42921397 0.57078603 -0.42921397 1.0 0.42036572 0.57963428 -0.42036572 1.0 0.41151747 0.58848253 -0.41151747 1.0 0.40266921 0.59733079 -0.40266921 1.0 0.39382096 0.60617904 -0.39382096 1.0 0.38497270 0.61502730 -0.38497270 1.0 0.37612445 0.62387555 -0.37612445 1.0 0.36727620 0.63272380 -0.36727620 1.0 0.35842794 0.64157206 -0.35842794 1.0 0.34957969 0.65042031 -0.34957969 1.0 0.34073144 0.65926856 -0.34073144 1.0 0.33188318 0.66811682 -0.33188318 1.0 0.32303493 0.67696507 -0.32303493 1.0 0.31418668 0.68581332 -0.31418668 1.0 0.30533842 0.69466158 -0.30533842 1.0 0.29649017 0.70350983 -0.29649017 1.0 0.28764192 0.71235808 -0.28764192 1.0 0.28764192 0.71235808 -0.28764192 1.0 0.26367176 0.69466158 -0.26367176 1.0 0.23970160 0.67696507 -0.23970160 1.0 0.21573144 0.65926856 -0.21573144 1.0 0.19176128 0.64157206 -0.19176128 1.0 0.16779112 0.62387555 -0.16779112 1.0 0.14382096 0.60617904 -0.14382096 1.0 0.11985080 0.58848253 -0.11985080 1.0 0.09588064 0.57078603 -0.09588064 1.0 0.07191048 0.55308952 -0.07191048 1.0 0.04794032 0.53539301 -0.04794032 1.0 0.02397016 0.51769651 -0.02397016 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00892857 0.49107143 0.00892857 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02678571 0.47321429 0.02678571 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04464286 0.45535714 0.04464286 1.0 0.05357143 0.44642857 0.05357143 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07142857 0.42857143 0.07142857 1.0 0.08035714 0.41964286 0.08035714 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09821429 0.40178571 0.09821429 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11607143 0.38392857 0.11607143 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13392857 0.36607143 0.13392857 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15178571 0.34821429 0.15178571 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16964286 0.33035714 0.16964286 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20535714 0.29464286 0.20535714 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22321429 0.27678571 0.22321429 1.0 0.23214286 0.26785714 0.23214286 1.0 0.24107143 0.25892857 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26923077 0.26923077 0.22497817 1.0 0.28846154 0.28846154 0.19995633 1.0 0.30769231 0.30769231 0.17493450 1.0 0.32692308 0.32692308 0.14991267 1.0 0.34615385 0.34615385 0.12489083 1.0 0.36538462 0.36538462 0.09986900 1.0 0.38461538 0.38461538 0.07484717 1.0 0.40384615 0.40384615 0.04982533 1.0 0.42307692 0.42307692 0.02480350 1.0 0.44230769 0.44230769 -0.00021833 1.0 0.46153846 0.46153846 -0.02524017 1.0 0.48076923 0.48076923 -0.05026200 1.0 0.50000000 0.50000000 -0.07528383 1.0 0.50000000 0.50000000 -0.07528383 1.0 0.50000000 0.50000000 -0.08815402 1.0 0.50000000 0.50000000 -0.10102421 1.0 0.50000000 0.50000000 -0.11389439 1.0 0.50000000 0.50000000 -0.12676458 1.0 0.50000000 0.50000000 -0.13963477 1.0 0.50000000 0.50000000 -0.15250495 1.0 0.50000000 0.50000000 -0.16537514 1.0 0.50000000 0.50000000 -0.17824533 1.0 0.50000000 0.50000000 -0.19111552 1.0 0.50000000 0.50000000 -0.20398570 1.0 0.50000000 0.50000000 -0.21685589 1.0 0.50000000 0.50000000 -0.22972608 1.0 0.50000000 0.50000000 -0.24259626 1.0 0.50000000 0.50000000 -0.25546645 1.0 0.50000000 0.50000000 -0.26833664 1.0 0.50000000 0.50000000 -0.28120682 1.0 0.50000000 0.50000000 -0.29407701 1.0 0.50000000 0.50000000 -0.30694720 1.0 0.50000000 0.50000000 -0.31981738 1.0 0.50000000 0.50000000 -0.33268757 1.0 0.50000000 0.50000000 -0.34555776 1.0 0.50000000 0.50000000 -0.35842794 1.0 0.50000000 0.50000000 -0.37129813 1.0 0.50000000 0.50000000 -0.38416832 1.0 0.50000000 0.50000000 -0.39703851 1.0 0.50000000 0.50000000 -0.40990869 1.0 0.50000000 0.50000000 -0.42277888 1.0 0.50000000 0.50000000 -0.43564907 1.0 0.50000000 0.50000000 -0.44851925 1.0 0.50000000 0.50000000 -0.46138944 1.0 0.50000000 0.50000000 -0.47425963 1.0 0.50000000 0.50000000 -0.48712981 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.02272727 0.47727273 1.0 0.04545455 0.04545455 0.45454545 1.0 0.06818182 0.06818182 0.43181818 1.0 0.09090909 0.09090909 0.40909091 1.0 0.11363636 0.11363636 0.38636364 1.0 0.13636364 0.13636364 0.36363636 1.0 0.15909091 0.15909091 0.34090909 1.0 0.18181818 0.18181818 0.31818182 1.0 0.20454545 0.20454545 0.29545455 1.0 0.22727273 0.22727273 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0