! Pwscf input file created with ciftopw.py ! Compound: CsAuI3 &control calculation = 'bands' prefix = 'CsAuI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9081309145100374 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5158169923130329 celldm(5) = -0.5158169923130329 celldm(6) = 0.0316339846260663 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 424.00000000 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 Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 209 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01851852 1.0 -0.00000000 0.00000000 0.03703704 1.0 -0.00000000 0.00000000 0.05555556 1.0 -0.00000000 0.00000000 0.07407407 1.0 -0.00000000 0.00000000 0.09259259 1.0 -0.00000000 0.00000000 0.11111111 1.0 -0.00000000 0.00000000 0.12962963 1.0 -0.00000000 0.00000000 0.14814815 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.18518519 1.0 -0.00000000 0.00000000 0.20370370 1.0 -0.00000000 0.00000000 0.22222222 1.0 -0.00000000 0.00000000 0.24074074 1.0 -0.00000000 0.00000000 0.25925926 1.0 -0.00000000 0.00000000 0.27777778 1.0 -0.00000000 0.00000000 0.29629630 1.0 -0.00000000 0.00000000 0.31481481 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.35185185 1.0 -0.00000000 0.00000000 0.37037037 1.0 -0.00000000 0.00000000 0.38888889 1.0 -0.00000000 0.00000000 0.40740741 1.0 -0.00000000 0.00000000 0.42592593 1.0 -0.00000000 0.00000000 0.44444444 1.0 -0.00000000 0.00000000 0.46296296 1.0 -0.00000000 0.00000000 0.48148148 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01805139 0.01805139 0.50000000 1.0 -0.03610277 0.03610277 0.50000000 1.0 -0.05415416 0.05415416 0.50000000 1.0 -0.07220554 0.07220554 0.50000000 1.0 -0.09025693 0.09025693 0.50000000 1.0 -0.10830832 0.10830832 0.50000000 1.0 -0.12635970 0.12635970 0.50000000 1.0 -0.14441109 0.14441109 0.50000000 1.0 -0.16246247 0.16246247 0.50000000 1.0 -0.18051386 0.18051386 0.50000000 1.0 -0.19856525 0.19856525 0.50000000 1.0 -0.21661663 0.21661663 0.50000000 1.0 -0.23466802 0.23466802 0.50000000 1.0 -0.23466802 0.23466802 0.50000000 1.0 -0.24672856 0.24672856 0.48793946 1.0 -0.25878911 0.25878911 0.47587891 1.0 -0.27084965 0.27084965 0.46381837 1.0 -0.28291020 0.28291020 0.45175782 1.0 -0.29497074 0.29497074 0.43969728 1.0 -0.30703129 0.30703129 0.42763673 1.0 -0.31909183 0.31909183 0.41557619 1.0 -0.33115238 0.33115238 0.40351564 1.0 -0.34321292 0.34321292 0.39145510 1.0 -0.35527347 0.35527347 0.37939455 1.0 -0.36733401 0.36733401 0.36733401 1.0 -0.36733401 0.36733401 0.36733401 1.0 -0.35421494 0.35421494 0.35421494 1.0 -0.34109587 0.34109587 0.34109587 1.0 -0.32797679 0.32797679 0.32797679 1.0 -0.31485772 0.31485772 0.31485772 1.0 -0.30173865 0.30173865 0.30173865 1.0 -0.28861958 0.28861958 0.28861958 1.0 -0.27550051 0.27550051 0.27550051 1.0 -0.26238144 0.26238144 0.26238144 1.0 -0.24926236 0.24926236 0.24926236 1.0 -0.23614329 0.23614329 0.23614329 1.0 -0.22302422 0.22302422 0.22302422 1.0 -0.20990515 0.20990515 0.20990515 1.0 -0.19678608 0.19678608 0.19678608 1.0 -0.18366700 0.18366700 0.18366700 1.0 -0.17054793 0.17054793 0.17054793 1.0 -0.15742886 0.15742886 0.15742886 1.0 -0.14430979 0.14430979 0.14430979 1.0 -0.13119072 0.13119072 0.13119072 1.0 -0.11807165 0.11807165 0.11807165 1.0 -0.10495257 0.10495257 0.10495257 1.0 -0.09183350 0.09183350 0.09183350 1.0 -0.07871443 0.07871443 0.07871443 1.0 -0.06559536 0.06559536 0.06559536 1.0 -0.05247629 0.05247629 0.05247629 1.0 -0.03935722 0.03935722 0.03935722 1.0 -0.02623814 0.02623814 0.02623814 1.0 -0.01311907 0.01311907 0.01311907 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.01923077 1.0 0.03846154 0.03846154 -0.03846154 1.0 0.05769231 0.05769231 -0.05769231 1.0 0.07692308 0.07692308 -0.07692308 1.0 0.09615385 0.09615385 -0.09615385 1.0 0.11538462 0.11538462 -0.11538462 1.0 0.13461538 0.13461538 -0.13461538 1.0 0.15384615 0.15384615 -0.15384615 1.0 0.17307692 0.17307692 -0.17307692 1.0 0.19230769 0.19230769 -0.19230769 1.0 0.21153846 0.21153846 -0.21153846 1.0 0.23076923 0.23076923 -0.23076923 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26923077 0.26923077 -0.26923077 1.0 0.28846154 0.28846154 -0.28846154 1.0 0.30769231 0.30769231 -0.30769231 1.0 0.32692308 0.32692308 -0.32692308 1.0 0.34615385 0.34615385 -0.34615385 1.0 0.36538462 0.36538462 -0.36538462 1.0 0.38461538 0.38461538 -0.38461538 1.0 0.40384615 0.40384615 -0.40384615 1.0 0.42307692 0.42307692 -0.42307692 1.0 0.44230769 0.44230769 -0.44230769 1.0 0.46153846 0.46153846 -0.46153846 1.0 0.48076923 0.48076923 -0.48076923 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48793946 0.51206054 -0.48793946 1.0 0.47587891 0.52412109 -0.47587891 1.0 0.46381837 0.53618163 -0.46381837 1.0 0.45175782 0.54824218 -0.45175782 1.0 0.43969728 0.56030272 -0.43969728 1.0 0.42763673 0.57236327 -0.42763673 1.0 0.41557619 0.58442381 -0.41557619 1.0 0.40351564 0.59648436 -0.40351564 1.0 0.39145510 0.60854490 -0.39145510 1.0 0.37939455 0.62060545 -0.37939455 1.0 0.36733401 0.63266599 -0.36733401 1.0 0.36733401 0.63266599 -0.36733401 1.0 0.34437563 0.62437437 -0.34437563 1.0 0.32141726 0.61608274 -0.32141726 1.0 0.29845888 0.60779112 -0.29845888 1.0 0.27550051 0.59949949 -0.27550051 1.0 0.25254213 0.59120787 -0.25254213 1.0 0.22958376 0.58291624 -0.22958376 1.0 0.20662538 0.57462462 -0.20662538 1.0 0.18366700 0.56633300 -0.18366700 1.0 0.16070863 0.55804137 -0.16070863 1.0 0.13775025 0.54974975 -0.13775025 1.0 0.11479188 0.54145812 -0.11479188 1.0 0.09183350 0.53316650 -0.09183350 1.0 0.06887513 0.52487487 -0.06887513 1.0 0.04591675 0.51658325 -0.04591675 1.0 0.02295838 0.50829162 -0.02295838 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01315789 0.48684211 0.01315789 1.0 0.02631579 0.47368421 0.02631579 1.0 0.03947368 0.46052632 0.03947368 1.0 0.05263158 0.44736842 0.05263158 1.0 0.06578947 0.43421053 0.06578947 1.0 0.07894737 0.42105263 0.07894737 1.0 0.09210526 0.40789474 0.09210526 1.0 0.10526316 0.39473684 0.10526316 1.0 0.11842105 0.38157895 0.11842105 1.0 0.13157895 0.36842105 0.13157895 1.0 0.14473684 0.35526316 0.14473684 1.0 0.15789474 0.34210526 0.15789474 1.0 0.17105263 0.32894737 0.17105263 1.0 0.18421053 0.31578947 0.18421053 1.0 0.19736842 0.30263158 0.19736842 1.0 0.21052632 0.28947368 0.21052632 1.0 0.22368421 0.27631579 0.22368421 1.0 0.23684211 0.26315789 0.23684211 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.22449116 1.0 0.27631579 0.27631579 0.19898231 1.0 0.28947368 0.28947368 0.17347347 1.0 0.30263158 0.30263158 0.14796463 1.0 0.31578947 0.31578947 0.12245578 1.0 0.32894737 0.32894737 0.09694694 1.0 0.34210526 0.34210526 0.07143810 1.0 0.35526316 0.35526316 0.04592926 1.0 0.36842105 0.36842105 0.02042041 1.0 0.38157895 0.38157895 -0.00508843 1.0 0.39473684 0.39473684 -0.03059727 1.0 0.40789474 0.40789474 -0.05610612 1.0 0.42105263 0.42105263 -0.08161496 1.0 0.43421053 0.43421053 -0.10712380 1.0 0.44736842 0.44736842 -0.13263265 1.0 0.46052632 0.46052632 -0.15814149 1.0 0.47368421 0.47368421 -0.18365033 1.0 0.48684211 0.48684211 -0.20915918 1.0 0.50000000 0.50000000 -0.23466802 1.0 0.50000000 0.50000000 -0.23466802 1.0 0.50000000 0.50000000 -0.25235682 1.0 0.50000000 0.50000000 -0.27004562 1.0 0.50000000 0.50000000 -0.28773442 1.0 0.50000000 0.50000000 -0.30542321 1.0 0.50000000 0.50000000 -0.32311201 1.0 0.50000000 0.50000000 -0.34080081 1.0 0.50000000 0.50000000 -0.35848961 1.0 0.50000000 0.50000000 -0.37617841 1.0 0.50000000 0.50000000 -0.39386721 1.0 0.50000000 0.50000000 -0.41155601 1.0 0.50000000 0.50000000 -0.42924481 1.0 0.50000000 0.50000000 -0.44693360 1.0 0.50000000 0.50000000 -0.46462240 1.0 0.50000000 0.50000000 -0.48231120 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.01923077 0.48076923 1.0 0.03846154 0.03846154 0.46153846 1.0 0.05769231 0.05769231 0.44230769 1.0 0.07692308 0.07692308 0.42307692 1.0 0.09615385 0.09615385 0.40384615 1.0 0.11538462 0.11538462 0.38461538 1.0 0.13461538 0.13461538 0.36538462 1.0 0.15384615 0.15384615 0.34615385 1.0 0.17307692 0.17307692 0.32692308 1.0 0.19230769 0.19230769 0.30769231 1.0 0.21153846 0.21153846 0.28846154 1.0 0.23076923 0.23076923 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0