! Pwscf input file created with ciftopw.py ! Compound: Ba2CuBrO2 &control calculation = 'bands' prefix = 'Ba2CuBrO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.1096077817488457 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9103903904619050 celldm(5) = 0.9103903904619050 celldm(6) = 0.9103903904619052 nat = 6 ntyp = 4 ecutwfc = 50.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 277 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.00000000 0.00000000 1.0 0.02325581 0.00000000 0.00000000 1.0 0.03488372 0.00000000 0.00000000 1.0 0.04651163 0.00000000 0.00000000 1.0 0.05813953 -0.00000000 0.00000000 1.0 0.06976744 0.00000000 0.00000000 1.0 0.08139535 -0.00000000 0.00000000 1.0 0.09302326 0.00000000 0.00000000 1.0 0.10465116 0.00000000 0.00000000 1.0 0.11627907 -0.00000000 0.00000000 1.0 0.12790698 -0.00000000 0.00000000 1.0 0.13953488 0.00000000 0.00000000 1.0 0.15116279 0.00000000 0.00000000 1.0 0.16279070 -0.00000000 0.00000000 1.0 0.17441860 -0.00000000 0.00000000 1.0 0.18604651 0.00000000 0.00000000 1.0 0.19767442 0.00000000 0.00000000 1.0 0.20930233 0.00000000 0.00000000 1.0 0.22093023 -0.00000000 0.00000000 1.0 0.23255814 -0.00000000 0.00000000 1.0 0.24418605 -0.00000000 0.00000000 1.0 0.25581395 -0.00000000 0.00000000 1.0 0.26744186 -0.00000000 0.00000000 1.0 0.27906977 0.00000000 0.00000000 1.0 0.29069767 0.00000000 0.00000000 1.0 0.30232558 0.00000000 0.00000000 1.0 0.31395349 0.00000000 0.00000000 1.0 0.32558140 -0.00000000 0.00000000 1.0 0.33720930 -0.00000000 0.00000000 1.0 0.34883721 -0.00000000 0.00000000 1.0 0.36046512 0.00000000 0.00000000 1.0 0.37209302 0.00000000 0.00000000 1.0 0.38372093 -0.00000000 0.00000000 1.0 0.39534884 0.00000000 0.00000000 1.0 0.40697674 0.00000000 0.00000000 1.0 0.41860465 0.00000000 0.00000000 1.0 0.43023256 -0.00000000 0.00000000 1.0 0.44186047 -0.00000000 0.00000000 1.0 0.45348837 -0.00000000 0.00000000 1.0 0.46511628 -0.00000000 0.00000000 1.0 0.47674419 -0.00000000 0.00000000 1.0 0.48837209 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00656503 -0.00656503 1.0 0.50000000 0.01313007 -0.01313007 1.0 0.50000000 0.01969510 -0.01969510 1.0 0.50000000 0.02626013 -0.02626013 1.0 0.50000000 0.03282516 -0.03282516 1.0 0.50000000 0.03939020 -0.03939020 1.0 0.50000000 0.04595523 -0.04595523 1.0 0.50000000 0.05252026 -0.05252026 1.0 0.50000000 0.05908530 -0.05908530 1.0 0.50000000 0.06565033 -0.06565033 1.0 0.50000000 0.07221536 -0.07221536 1.0 0.50000000 0.07878039 -0.07878039 1.0 0.50000000 0.08534543 -0.08534543 1.0 0.50000000 0.09191046 -0.09191046 1.0 0.50000000 0.09847549 -0.09847549 1.0 0.50000000 0.10504053 -0.10504053 1.0 0.50000000 0.11160556 -0.11160556 1.0 0.50000000 0.11817059 -0.11817059 1.0 0.50000000 0.12473562 -0.12473562 1.0 0.50000000 0.13130066 -0.13130066 1.0 0.50000000 0.13786569 -0.13786569 1.0 0.50000000 0.14443072 -0.14443072 1.0 0.50000000 0.15099576 -0.15099576 1.0 0.50000000 0.15756079 -0.15756079 1.0 0.50000000 0.16412582 -0.16412582 1.0 0.50000000 0.17069085 -0.17069085 1.0 0.50000000 0.17725589 -0.17725589 1.0 0.82274411 0.50000000 0.17725589 1.0 0.81602028 0.50000000 0.18397972 1.0 0.80929644 0.50000000 0.19070356 1.0 0.80257261 0.50000000 0.19742739 1.0 0.79584877 0.50000000 0.20415123 1.0 0.78912493 0.50000000 0.21087507 1.0 0.78240110 0.50000000 0.21759890 1.0 0.77567726 0.50000000 0.22432274 1.0 0.76895343 0.50000000 0.23104657 1.0 0.76222959 0.50000000 0.23777041 1.0 0.75550576 0.50000000 0.24449424 1.0 0.74878192 0.50000000 0.25121808 1.0 0.74205808 0.50000000 0.25794192 1.0 0.73533425 0.50000000 0.26466575 1.0 0.72861041 0.50000000 0.27138959 1.0 0.72188658 0.50000000 0.27811342 1.0 0.71516274 0.50000000 0.28483726 1.0 0.70843891 0.50000000 0.29156109 1.0 0.70171507 0.50000000 0.29828493 1.0 0.69499123 0.50000000 0.30500877 1.0 0.68826740 0.50000000 0.31173260 1.0 0.68154356 0.50000000 0.31845644 1.0 0.67481973 0.50000000 0.32518027 1.0 0.66809589 0.50000000 0.33190411 1.0 0.66137206 0.50000000 0.33862794 1.0 0.65464822 0.50000000 0.34535178 1.0 0.64792439 0.50000000 0.35207561 1.0 0.64120055 0.50000000 0.35879945 1.0 0.63447671 0.50000000 0.36552329 1.0 0.62775288 0.50000000 0.37224712 1.0 0.62102904 0.50000000 0.37897096 1.0 0.61430521 0.50000000 0.38569479 1.0 0.60758137 0.50000000 0.39241863 1.0 0.60085754 0.50000000 0.39914246 1.0 0.59413370 0.50000000 0.40586630 1.0 0.58740986 0.50000000 0.41259014 1.0 0.58068603 0.50000000 0.41931397 1.0 0.57396219 0.50000000 0.42603781 1.0 0.56723836 0.50000000 0.43276164 1.0 0.56051452 0.50000000 0.43948548 1.0 0.55379069 0.50000000 0.44620931 1.0 0.54706685 0.50000000 0.45293315 1.0 0.54034301 0.50000000 0.45965699 1.0 0.53361918 0.50000000 0.46638082 1.0 0.52689534 0.50000000 0.47310466 1.0 0.52017151 0.50000000 0.47982849 1.0 0.51344767 0.50000000 0.48655233 1.0 0.50672384 0.50000000 0.49327616 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47058824 0.47058824 0.47058824 1.0 0.44117647 0.44117647 0.44117647 1.0 0.41176471 0.41176471 0.41176471 1.0 0.38235294 0.38235294 0.38235294 1.0 0.35294118 0.35294118 0.35294118 1.0 0.32352941 0.32352941 0.32352941 1.0 0.29411765 0.29411765 0.29411765 1.0 0.26470588 0.26470588 0.26470588 1.0 0.23529412 0.23529412 0.23529412 1.0 0.20588235 0.20588235 0.20588235 1.0 0.17647059 0.17647059 0.17647059 1.0 0.14705882 0.14705882 0.14705882 1.0 0.11764706 0.11764706 0.11764706 1.0 0.08823529 0.08823529 0.08823529 1.0 0.05882353 0.05882353 0.05882353 1.0 0.02941176 0.02941176 0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00677256 -0.00000000 -0.00677256 1.0 0.01354512 -0.00000000 -0.01354512 1.0 0.02031768 -0.00000000 -0.02031768 1.0 0.02709024 -0.00000000 -0.02709024 1.0 0.03386279 0.00000000 -0.03386279 1.0 0.04063535 -0.00000000 -0.04063535 1.0 0.04740791 -0.00000000 -0.04740791 1.0 0.05418047 -0.00000000 -0.05418047 1.0 0.06095303 -0.00000000 -0.06095303 1.0 0.06772559 0.00000000 -0.06772559 1.0 0.07449815 0.00000000 -0.07449815 1.0 0.08127071 -0.00000000 -0.08127071 1.0 0.08804327 0.00000000 -0.08804327 1.0 0.09481582 -0.00000000 -0.09481582 1.0 0.10158838 -0.00000000 -0.10158838 1.0 0.10836094 -0.00000000 -0.10836094 1.0 0.11513350 -0.00000000 -0.11513350 1.0 0.12190606 -0.00000000 -0.12190606 1.0 0.12867862 0.00000000 -0.12867862 1.0 0.13545118 0.00000000 -0.13545118 1.0 0.14222374 0.00000000 -0.14222374 1.0 0.14899630 0.00000000 -0.14899630 1.0 0.15576885 -0.00000000 -0.15576885 1.0 0.16254141 -0.00000000 -0.16254141 1.0 0.16931397 0.00000000 -0.16931397 1.0 0.17608653 0.00000000 -0.17608653 1.0 0.18285909 0.00000000 -0.18285909 1.0 0.18963165 -0.00000000 -0.18963165 1.0 0.19640421 -0.00000000 -0.19640421 1.0 0.20317677 -0.00000000 -0.20317677 1.0 0.20994933 -0.00000000 -0.20994933 1.0 0.21672188 -0.00000000 -0.21672188 1.0 0.22349444 -0.00000000 -0.22349444 1.0 0.23026700 -0.00000000 -0.23026700 1.0 0.23703956 -0.00000000 -0.23703956 1.0 0.24381212 -0.00000000 -0.24381212 1.0 0.25058468 0.00000000 -0.25058468 1.0 0.25735724 0.00000000 -0.25735724 1.0 0.26412980 0.00000000 -0.26412980 1.0 0.27090235 0.00000000 -0.27090235 1.0 0.27767491 -0.00000000 -0.27767491 1.0 0.28444747 0.00000000 -0.28444747 1.0 0.29122003 -0.00000000 -0.29122003 1.0 0.29799259 0.00000000 -0.29799259 1.0 0.30476515 -0.00000000 -0.30476515 1.0 0.31153771 -0.00000000 -0.31153771 1.0 0.31831027 -0.00000000 -0.31831027 1.0 0.32508283 -0.00000000 -0.32508283 1.0 0.33185538 -0.00000000 -0.33185538 1.0 0.33862794 0.00000000 -0.33862794 1.0 0.66137206 0.33862794 0.00000000 1.0 0.65464822 0.34535178 0.00000000 1.0 0.64792439 0.35207561 0.00000000 1.0 0.64120055 0.35879945 0.00000000 1.0 0.63447671 0.36552329 0.00000000 1.0 0.62775288 0.37224712 0.00000000 1.0 0.62102904 0.37897096 0.00000000 1.0 0.61430521 0.38569479 0.00000000 1.0 0.60758137 0.39241863 0.00000000 1.0 0.60085754 0.39914246 0.00000000 1.0 0.59413370 0.40586630 0.00000000 1.0 0.58740986 0.41259014 0.00000000 1.0 0.58068603 0.41931397 0.00000000 1.0 0.57396219 0.42603781 0.00000000 1.0 0.56723836 0.43276164 0.00000000 1.0 0.56051452 0.43948548 0.00000000 1.0 0.55379069 0.44620931 0.00000000 1.0 0.54706685 0.45293315 0.00000000 1.0 0.54034301 0.45965699 0.00000000 1.0 0.53361918 0.46638082 0.00000000 1.0 0.52689534 0.47310466 0.00000000 1.0 0.52017151 0.47982849 0.00000000 1.0 0.51344767 0.48655233 0.00000000 1.0 0.50672384 0.49327616 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52689534 0.52689534 0.02954265 1.0 0.55379069 0.55379069 0.05908530 1.0 0.58068603 0.58068603 0.08862794 1.0 0.60758137 0.60758137 0.11817059 1.0 0.63447671 0.63447671 0.14771324 1.0 0.66137206 0.66137206 0.17725589 1.0 0.66137206 0.66137206 0.17725589 1.0 0.65752986 0.65752986 0.18494027 1.0 0.65368767 0.65368767 0.19262465 1.0 0.64984548 0.64984548 0.20030904 1.0 0.64600329 0.64600329 0.20799342 1.0 0.64216110 0.64216110 0.21567781 1.0 0.63831891 0.63831891 0.22336219 1.0 0.63447671 0.63447671 0.23104657 1.0 0.63063452 0.63063452 0.23873096 1.0 0.62679233 0.62679233 0.24641534 1.0 0.62295014 0.62295014 0.25409972 1.0 0.61910795 0.61910795 0.26178411 1.0 0.61526575 0.61526575 0.26946849 1.0 0.61142356 0.61142356 0.27715287 1.0 0.60758137 0.60758137 0.28483726 1.0 0.60373918 0.60373918 0.29252164 1.0 0.59989699 0.59989699 0.30020603 1.0 0.59605480 0.59605480 0.30789041 1.0 0.59221260 0.59221260 0.31557479 1.0 0.58837041 0.58837041 0.32325918 1.0 0.58452822 0.58452822 0.33094356 1.0 0.58068603 0.58068603 0.33862794 1.0 0.57684384 0.57684384 0.34631233 1.0 0.57300164 0.57300164 0.35399671 1.0 0.56915945 0.56915945 0.36168109 1.0 0.56531726 0.56531726 0.36936548 1.0 0.56147507 0.56147507 0.37704986 1.0 0.55763288 0.55763288 0.38473425 1.0 0.55379069 0.55379069 0.39241863 1.0 0.54994849 0.54994849 0.40010301 1.0 0.54610630 0.54610630 0.40778740 1.0 0.54226411 0.54226411 0.41547178 1.0 0.53842192 0.53842192 0.42315616 1.0 0.53457973 0.53457973 0.43084055 1.0 0.53073753 0.53073753 0.43852493 1.0 0.52689534 0.52689534 0.44620931 1.0 0.52305315 0.52305315 0.45389370 1.0 0.51921096 0.51921096 0.46157808 1.0 0.51536877 0.51536877 0.46926247 1.0 0.51152658 0.51152658 0.47694685 1.0 0.50768438 0.50768438 0.48463123 1.0 0.50384219 0.50384219 0.49231562 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52934037 0.03078436 0.03078436 1.0 0.55868075 0.06156872 0.06156872 1.0 0.58802112 0.09235308 0.09235308 1.0 0.61736150 0.12313743 0.12313743 1.0 0.64670187 0.15392179 0.15392179 1.0 0.67604224 0.18470615 0.18470615 1.0 0.70538262 0.21549051 0.21549051 1.0 0.73472299 0.24627487 0.24627487 1.0 0.76406336 0.27705923 0.27705923 1.0 0.79340374 0.30784359 0.30784359 1.0 0.82274411 0.33862794 0.33862794 1.0