! Pwscf input file created with ciftopw.py ! Compound: Ba2Br2O &control calculation = 'bands' prefix = 'Ba2Br2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3560218678628040 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6727276851531075 celldm(5) = -0.6026117002700574 celldm(6) = 0.2753393854231648 nat = 10 ntyp = 3 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 ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 -0.01013400 0.01013400 0.01013400 1.0 -0.02026800 0.02026800 0.02026800 1.0 -0.03040200 0.03040200 0.03040200 1.0 -0.04053600 0.04053600 0.04053600 1.0 -0.05066999 0.05066999 0.05066999 1.0 -0.06080399 0.06080399 0.06080399 1.0 -0.07093799 0.07093799 0.07093799 1.0 -0.08107199 0.08107199 0.08107199 1.0 -0.09120599 0.09120599 0.09120599 1.0 -0.10133999 0.10133999 0.10133999 1.0 -0.11147399 0.11147399 0.11147399 1.0 -0.12160799 0.12160799 0.12160799 1.0 -0.13174199 0.13174199 0.13174199 1.0 -0.14187598 0.14187598 0.14187598 1.0 -0.15200998 0.15200998 0.15200998 1.0 -0.16214398 0.16214398 0.16214398 1.0 -0.17227798 0.17227798 0.17227798 1.0 -0.18241198 0.18241198 0.18241198 1.0 -0.19254598 0.19254598 0.19254598 1.0 -0.20267998 0.20267998 0.20267998 1.0 -0.21281398 0.21281398 0.21281398 1.0 -0.22294798 0.22294798 0.22294798 1.0 -0.23308197 0.23308197 0.23308197 1.0 -0.24321597 0.24321597 0.24321597 1.0 -0.25334997 0.25334997 0.25334997 1.0 -0.26348397 0.26348397 0.26348397 1.0 -0.27361797 0.27361797 0.27361797 1.0 -0.28375197 0.28375197 0.28375197 1.0 -0.29388597 0.29388597 0.29388597 1.0 -0.30401997 0.30401997 0.30401997 1.0 -0.31415397 0.31415397 0.31415397 1.0 -0.31415397 0.31415397 0.31415397 1.0 -0.30268053 0.30268053 0.32562740 1.0 -0.29120710 0.29120710 0.33710083 1.0 -0.27973367 0.27973367 0.34857426 1.0 -0.26826024 0.26826024 0.36004769 1.0 -0.25678681 0.25678681 0.37152112 1.0 -0.24531338 0.24531338 0.38299455 1.0 -0.23383995 0.23383995 0.39446798 1.0 -0.22236652 0.22236652 0.40594141 1.0 -0.21089309 0.21089309 0.41741484 1.0 -0.19941966 0.19941966 0.42888827 1.0 -0.18794623 0.18794623 0.44036170 1.0 -0.17647280 0.17647280 0.45183513 1.0 -0.16499937 0.16499937 0.46330856 1.0 -0.15352594 0.15352594 0.47478200 1.0 -0.14205250 0.14205250 0.48625543 1.0 -0.14205250 0.14205250 0.48625543 1.0 -0.12784725 0.12784725 0.48762988 1.0 -0.11364200 0.11364200 0.48900434 1.0 -0.09943675 0.09943675 0.49037880 1.0 -0.08523150 0.08523150 0.49175326 1.0 -0.07102625 0.07102625 0.49312771 1.0 -0.05682100 0.05682100 0.49450217 1.0 -0.04261575 0.04261575 0.49587663 1.0 -0.02841050 0.02841050 0.49725109 1.0 -0.01420525 0.01420525 0.49862554 1.0 0.00000000 -0.00000000 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 0.25000000 0.25000000 0.25000000 1.0 0.23863636 0.26136364 0.23863636 1.0 0.22727273 0.27272727 0.22727273 1.0 0.21590909 0.28409091 0.21590909 1.0 0.20454545 0.29545455 0.20454545 1.0 0.19318182 0.30681818 0.19318182 1.0 0.18181818 0.31818182 0.18181818 1.0 0.17045455 0.32954545 0.17045455 1.0 0.15909091 0.34090909 0.15909091 1.0 0.14772727 0.35227273 0.14772727 1.0 0.13636364 0.36363636 0.13636364 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11363636 0.38636364 0.11363636 1.0 0.10227273 0.39772727 0.10227273 1.0 0.09090909 0.40909091 0.09090909 1.0 0.07954545 0.42045455 0.07954545 1.0 0.06818182 0.43181818 0.06818182 1.0 0.05681818 0.44318182 0.05681818 1.0 0.04545455 0.45454545 0.04545455 1.0 0.03409091 0.46590909 0.03409091 1.0 0.02272727 0.47727273 0.02272727 1.0 0.01136364 0.48863636 0.01136364 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02243957 0.51327472 -0.02243957 1.0 0.04487914 0.52654943 -0.04487914 1.0 0.06731871 0.53982415 -0.06731871 1.0 0.08975828 0.55309887 -0.08975828 1.0 0.11219784 0.56637358 -0.11219784 1.0 0.13463741 0.57964830 -0.13463741 1.0 0.15707698 0.59292302 -0.15707698 1.0 0.17951655 0.60619773 -0.17951655 1.0 0.20195612 0.61947245 -0.20195612 1.0 0.22439569 0.63274717 -0.22439569 1.0 0.24683526 0.64602188 -0.24683526 1.0 0.26927483 0.65929660 -0.26927483 1.0 0.29171440 0.67257132 -0.29171440 1.0 0.31415397 0.68584603 -0.31415397 1.0 0.31415397 0.68584603 -0.31415397 1.0 0.32447875 0.67552125 -0.32447875 1.0 0.33480352 0.66519648 -0.33480352 1.0 0.34512830 0.65487170 -0.34512830 1.0 0.35545308 0.64454692 -0.35545308 1.0 0.36577786 0.63422214 -0.36577786 1.0 0.37610264 0.62389736 -0.37610264 1.0 0.38642742 0.61357258 -0.38642742 1.0 0.39675220 0.60324780 -0.39675220 1.0 0.40707698 0.59292302 -0.40707698 1.0 0.41740176 0.58259824 -0.41740176 1.0 0.42772654 0.57227346 -0.42772654 1.0 0.43805132 0.56194868 -0.43805132 1.0 0.44837610 0.55162390 -0.44837610 1.0 0.45870088 0.54129912 -0.45870088 1.0 0.46902566 0.53097434 -0.46902566 1.0 0.47935044 0.52064956 -0.47935044 1.0 0.48967522 0.51032478 -0.48967522 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48000000 0.48000000 -0.48000000 1.0 0.46000000 0.46000000 -0.46000000 1.0 0.44000000 0.44000000 -0.44000000 1.0 0.42000000 0.42000000 -0.42000000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.38000000 0.38000000 -0.38000000 1.0 0.36000000 0.36000000 -0.36000000 1.0 0.34000000 0.34000000 -0.34000000 1.0 0.32000000 0.32000000 -0.32000000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.28000000 0.28000000 -0.28000000 1.0 0.26000000 0.26000000 -0.26000000 1.0 0.24000000 0.24000000 -0.24000000 1.0 0.22000000 0.22000000 -0.22000000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.18000000 0.18000000 -0.18000000 1.0 0.16000000 0.16000000 -0.16000000 1.0 0.14000000 0.14000000 -0.14000000 1.0 0.12000000 0.12000000 -0.12000000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.08000000 0.08000000 -0.08000000 1.0 0.06000000 0.06000000 -0.06000000 1.0 0.04000000 0.04000000 -0.04000000 1.0 0.02000000 0.02000000 -0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01130685 -0.01130685 0.01130685 1.0 0.02261369 -0.02261369 0.02261369 1.0 0.03392054 -0.03392054 0.03392054 1.0 0.04522738 -0.04522738 0.04522738 1.0 0.05653423 -0.05653423 0.05653423 1.0 0.06784108 -0.06784108 0.06784108 1.0 0.07914792 -0.07914792 0.07914792 1.0 0.09045477 -0.09045477 0.09045477 1.0 0.10176162 -0.10176162 0.10176162 1.0 0.11306846 -0.11306846 0.11306846 1.0 0.12437531 -0.12437531 0.12437531 1.0 0.13568215 -0.13568215 0.13568215 1.0 0.14698900 -0.14698900 0.14698900 1.0 0.15829585 -0.15829585 0.15829585 1.0 0.16960269 -0.16960269 0.16960269 1.0 0.18090954 -0.18090954 0.18090954 1.0 0.19221638 -0.19221638 0.19221638 1.0 0.20352323 -0.20352323 0.20352323 1.0 0.21483008 -0.21483008 0.21483008 1.0 0.22613692 -0.22613692 0.22613692 1.0 0.23744377 -0.23744377 0.23744377 1.0 0.24875062 -0.24875062 0.24875062 1.0 0.26005746 -0.26005746 0.26005746 1.0 0.27136431 -0.27136431 0.27136431 1.0 0.28267115 -0.28267115 0.28267115 1.0 0.29397800 -0.29397800 0.29397800 1.0 0.30528485 -0.30528485 0.30528485 1.0 0.31659169 -0.31659169 0.31659169 1.0 0.32789854 -0.32789854 0.32789854 1.0 0.32789854 -0.32789854 0.32789854 1.0 0.34019150 -0.30447721 0.30447721 1.0 0.35248446 -0.28105589 0.28105589 1.0 0.36477742 -0.25763457 0.25763457 1.0 0.37707039 -0.23421324 0.23421324 1.0 0.38936335 -0.21079192 0.21079192 1.0 0.40165631 -0.18737059 0.18737059 1.0 0.41394927 -0.16394927 0.16394927 1.0 0.42624223 -0.14052795 0.14052795 1.0 0.43853519 -0.11710662 0.11710662 1.0 0.45082815 -0.09368530 0.09368530 1.0 0.46312112 -0.07026397 0.07026397 1.0 0.47541408 -0.04684265 0.04684265 1.0 0.48770704 -0.02342132 0.02342132 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.48958333 0.01041667 0.01041667 1.0 0.47916667 0.02083333 0.02083333 1.0 0.46875000 0.03125000 0.03125000 1.0 0.45833333 0.04166667 0.04166667 1.0 0.44791667 0.05208333 0.05208333 1.0 0.43750000 0.06250000 0.06250000 1.0 0.42708333 0.07291667 0.07291667 1.0 0.41666667 0.08333333 0.08333333 1.0 0.40625000 0.09375000 0.09375000 1.0 0.39583333 0.10416667 0.10416667 1.0 0.38541667 0.11458333 0.11458333 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36458333 0.13541667 0.13541667 1.0 0.35416667 0.14583333 0.14583333 1.0 0.34375000 0.15625000 0.15625000 1.0 0.33333333 0.16666667 0.16666667 1.0 0.32291667 0.17708333 0.17708333 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30208333 0.19791667 0.19791667 1.0 0.29166667 0.20833333 0.20833333 1.0 0.28125000 0.21875000 0.21875000 1.0 0.27083333 0.22916667 0.22916667 1.0 0.26041667 0.23958333 0.23958333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.14205250 -0.14205250 0.51374457 1.0 0.15237728 -0.15237728 0.50341979 1.0 0.16270206 -0.16270206 0.49309501 1.0 0.17302684 -0.17302684 0.48277023 1.0 0.18335162 -0.18335162 0.47244545 1.0 0.19367640 -0.19367640 0.46212068 1.0 0.20400118 -0.20400118 0.45179590 1.0 0.21432596 -0.21432596 0.44147112 1.0 0.22465074 -0.22465074 0.43114634 1.0 0.23497552 -0.23497552 0.42082156 1.0 0.24530030 -0.24530030 0.41049678 1.0 0.25562508 -0.25562508 0.40017200 1.0 0.26594986 -0.26594986 0.38984722 1.0 0.27627464 -0.27627464 0.37952244 1.0 0.28659942 -0.28659942 0.36919766 1.0 0.29692420 -0.29692420 0.35887288 1.0 0.30724898 -0.30724898 0.34854810 1.0 0.31757376 -0.31757376 0.33822332 1.0 0.32789854 -0.32789854 0.32789854 1.0 0.67210146 0.32789854 -0.32789854 1.0 0.66062803 0.33937197 -0.33937197 1.0 0.64915460 0.35084540 -0.35084540 1.0 0.63768117 0.36231883 -0.36231883 1.0 0.62620774 0.37379226 -0.37379226 1.0 0.61473431 0.38526569 -0.38526569 1.0 0.60326088 0.39673912 -0.39673912 1.0 0.59178745 0.40821255 -0.40821255 1.0 0.58031402 0.41968598 -0.41968598 1.0 0.56884058 0.43115942 -0.43115942 1.0 0.55736715 0.44263285 -0.44263285 1.0 0.54589372 0.45410628 -0.45410628 1.0 0.53442029 0.46557971 -0.46557971 1.0 0.52294686 0.47705314 -0.47705314 1.0 0.51147343 0.48852657 -0.48852657 1.0 0.50000000 0.50000000 -0.50000000 1.0