! Pwscf input file created with ciftopw.py ! Compound: K4Br2O &control calculation = 'bands' prefix = 'K4Br2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0621375155545927 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8376427979264803 celldm(5) = -0.8376427979264803 celldm(6) = 0.6752855958529604 nat = 7 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01136364 1.0 -0.00000000 -0.00000000 0.02272727 1.0 -0.00000000 -0.00000000 0.03409091 1.0 -0.00000000 -0.00000000 0.04545455 1.0 0.00000000 -0.00000000 0.05681818 1.0 -0.00000000 -0.00000000 0.06818182 1.0 -0.00000000 -0.00000000 0.07954545 1.0 -0.00000000 -0.00000000 0.09090909 1.0 0.00000000 -0.00000000 0.10227273 1.0 0.00000000 -0.00000000 0.11363636 1.0 0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.13636364 1.0 -0.00000000 -0.00000000 0.14772727 1.0 -0.00000000 -0.00000000 0.15909091 1.0 -0.00000000 -0.00000000 0.17045455 1.0 -0.00000000 -0.00000000 0.18181818 1.0 -0.00000000 -0.00000000 0.19318182 1.0 0.00000000 -0.00000000 0.20454545 1.0 -0.00000000 -0.00000000 0.21590909 1.0 0.00000000 -0.00000000 0.22727273 1.0 -0.00000000 -0.00000000 0.23863636 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.26136364 1.0 -0.00000000 -0.00000000 0.27272727 1.0 -0.00000000 -0.00000000 0.28409091 1.0 -0.00000000 -0.00000000 0.29545455 1.0 -0.00000000 -0.00000000 0.30681818 1.0 -0.00000000 -0.00000000 0.31818182 1.0 0.00000000 -0.00000000 0.32954545 1.0 -0.00000000 -0.00000000 0.34090909 1.0 -0.00000000 -0.00000000 0.35227273 1.0 -0.00000000 -0.00000000 0.36363636 1.0 -0.00000000 -0.00000000 0.37500000 1.0 -0.00000000 -0.00000000 0.38636364 1.0 0.00000000 -0.00000000 0.39772727 1.0 0.00000000 -0.00000000 0.40909091 1.0 0.00000000 -0.00000000 0.42045455 1.0 -0.00000000 -0.00000000 0.43181818 1.0 -0.00000000 -0.00000000 0.44318182 1.0 0.00000000 -0.00000000 0.45454545 1.0 -0.00000000 -0.00000000 0.46590909 1.0 -0.00000000 -0.00000000 0.47727273 1.0 -0.00000000 -0.00000000 0.48863636 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.00969131 0.00969131 0.50000000 1.0 -0.01938263 0.01938263 0.50000000 1.0 -0.02907394 0.02907394 0.50000000 1.0 -0.03876526 0.03876526 0.50000000 1.0 -0.04845657 0.04845657 0.50000000 1.0 -0.04845657 0.04845657 0.50000000 1.0 -0.05651985 0.05651985 0.49193672 1.0 -0.06458313 0.06458313 0.48387345 1.0 -0.07264640 0.07264640 0.47581017 1.0 -0.08070968 0.08070968 0.46774690 1.0 -0.08877295 0.08877295 0.45968362 1.0 -0.09683623 0.09683623 0.45162035 1.0 -0.10489950 0.10489950 0.44355707 1.0 -0.11296278 0.11296278 0.43549380 1.0 -0.12102605 0.12102605 0.42743052 1.0 -0.12908933 0.12908933 0.41936725 1.0 -0.13715260 0.13715260 0.41130397 1.0 -0.14521588 0.14521588 0.40324069 1.0 -0.15327916 0.15327916 0.39517742 1.0 -0.16134243 0.16134243 0.38711414 1.0 -0.16940571 0.16940571 0.37905087 1.0 -0.17746898 0.17746898 0.37098759 1.0 -0.18553226 0.18553226 0.36292432 1.0 -0.19359553 0.19359553 0.35486104 1.0 -0.20165881 0.20165881 0.34679777 1.0 -0.20972208 0.20972208 0.33873449 1.0 -0.21778536 0.21778536 0.33067122 1.0 -0.22584863 0.22584863 0.32260794 1.0 -0.23391191 0.23391191 0.31454466 1.0 -0.24197519 0.24197519 0.30648139 1.0 -0.25003846 0.25003846 0.29841811 1.0 -0.25810174 0.25810174 0.29035484 1.0 -0.26616501 0.26616501 0.28229156 1.0 -0.27422829 0.27422829 0.27422829 1.0 -0.27422829 0.27422829 0.27422829 1.0 -0.26616275 0.26616275 0.26616275 1.0 -0.25809721 0.25809721 0.25809721 1.0 -0.25003167 0.25003167 0.25003167 1.0 -0.24196614 0.24196614 0.24196614 1.0 -0.23390060 0.23390060 0.23390060 1.0 -0.22583506 0.22583506 0.22583506 1.0 -0.21776952 0.21776952 0.21776952 1.0 -0.20970398 0.20970398 0.20970398 1.0 -0.20163845 0.20163845 0.20163845 1.0 -0.19357291 0.19357291 0.19357291 1.0 -0.18550737 0.18550737 0.18550737 1.0 -0.17744183 0.17744183 0.17744183 1.0 -0.16937630 0.16937630 0.16937630 1.0 -0.16131076 0.16131076 0.16131076 1.0 -0.15324522 0.15324522 0.15324522 1.0 -0.14517968 0.14517968 0.14517968 1.0 -0.13711414 0.13711414 0.13711414 1.0 -0.12904861 0.12904861 0.12904861 1.0 -0.12098307 0.12098307 0.12098307 1.0 -0.11291753 0.11291753 0.11291753 1.0 -0.10485199 0.10485199 0.10485199 1.0 -0.09678645 0.09678645 0.09678645 1.0 -0.08872092 0.08872092 0.08872092 1.0 -0.08065538 0.08065538 0.08065538 1.0 -0.07258984 0.07258984 0.07258984 1.0 -0.06452430 0.06452430 0.06452430 1.0 -0.05645877 0.05645877 0.05645877 1.0 -0.04839323 0.04839323 0.04839323 1.0 -0.04032769 0.04032769 0.04032769 1.0 -0.03226215 0.03226215 0.03226215 1.0 -0.02419661 0.02419661 0.02419661 1.0 -0.01613108 0.01613108 0.01613108 1.0 -0.00806554 0.00806554 0.00806554 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49193672 0.50806328 -0.49193672 1.0 0.48387345 0.51612655 -0.48387345 1.0 0.47581017 0.52418983 -0.47581017 1.0 0.46774690 0.53225310 -0.46774690 1.0 0.45968362 0.54031638 -0.45968362 1.0 0.45162035 0.54837965 -0.45162035 1.0 0.44355707 0.55644293 -0.44355707 1.0 0.43549380 0.56450620 -0.43549380 1.0 0.42743052 0.57256948 -0.42743052 1.0 0.41936725 0.58063275 -0.41936725 1.0 0.41130397 0.58869603 -0.41130397 1.0 0.40324069 0.59675931 -0.40324069 1.0 0.39517742 0.60482258 -0.39517742 1.0 0.38711414 0.61288586 -0.38711414 1.0 0.37905087 0.62094913 -0.37905087 1.0 0.37098759 0.62901241 -0.37098759 1.0 0.36292432 0.63707568 -0.36292432 1.0 0.35486104 0.64513896 -0.35486104 1.0 0.34679777 0.65320223 -0.34679777 1.0 0.33873449 0.66126551 -0.33873449 1.0 0.33067122 0.66932878 -0.33067122 1.0 0.32260794 0.67739206 -0.32260794 1.0 0.31454466 0.68545534 -0.31454466 1.0 0.30648139 0.69351861 -0.30648139 1.0 0.29841811 0.70158189 -0.29841811 1.0 0.29035484 0.70964516 -0.29035484 1.0 0.28229156 0.71770844 -0.28229156 1.0 0.27422829 0.72577171 -0.27422829 1.0 0.27422829 0.72577171 -0.27422829 1.0 0.24680546 0.70319454 -0.24680546 1.0 0.21938263 0.68061737 -0.21938263 1.0 0.19195980 0.65804020 -0.19195980 1.0 0.16453697 0.63546303 -0.16453697 1.0 0.13711414 0.61288586 -0.13711414 1.0 0.10969131 0.59030869 -0.10969131 1.0 0.08226849 0.56773151 -0.08226849 1.0 0.05484566 0.54515434 -0.05484566 1.0 0.02742283 0.52257717 -0.02742283 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00806452 0.49193548 0.00806452 1.0 0.01612903 0.48387097 0.01612903 1.0 0.02419355 0.47580645 0.02419355 1.0 0.03225806 0.46774194 0.03225806 1.0 0.04032258 0.45967742 0.04032258 1.0 0.04838710 0.45161290 0.04838710 1.0 0.05645161 0.44354839 0.05645161 1.0 0.06451613 0.43548387 0.06451613 1.0 0.07258065 0.42741935 0.07258065 1.0 0.08064516 0.41935484 0.08064516 1.0 0.08870968 0.41129032 0.08870968 1.0 0.09677419 0.40322581 0.09677419 1.0 0.10483871 0.39516129 0.10483871 1.0 0.11290323 0.38709677 0.11290323 1.0 0.12096774 0.37903226 0.12096774 1.0 0.12903226 0.37096774 0.12903226 1.0 0.13709677 0.36290323 0.13709677 1.0 0.14516129 0.35483871 0.14516129 1.0 0.15322581 0.34677419 0.15322581 1.0 0.16129032 0.33870968 0.16129032 1.0 0.16935484 0.33064516 0.16935484 1.0 0.17741935 0.32258065 0.17741935 1.0 0.18548387 0.31451613 0.18548387 1.0 0.19354839 0.30645161 0.19354839 1.0 0.20161290 0.29838710 0.20161290 1.0 0.20967742 0.29032258 0.20967742 1.0 0.21774194 0.28225806 0.21774194 1.0 0.22580645 0.27419355 0.22580645 1.0 0.23387097 0.26612903 0.23387097 1.0 0.24193548 0.25806452 0.24193548 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27272727 0.27272727 0.22286758 1.0 0.29545455 0.29545455 0.19573517 1.0 0.31818182 0.31818182 0.16860275 1.0 0.34090909 0.34090909 0.14147034 1.0 0.36363636 0.36363636 0.11433792 1.0 0.38636364 0.38636364 0.08720550 1.0 0.40909091 0.40909091 0.06007309 1.0 0.43181818 0.43181818 0.03294067 1.0 0.45454545 0.45454545 0.00580826 1.0 0.47727273 0.47727273 -0.02132416 1.0 0.50000000 0.50000000 -0.04845657 1.0 0.50000000 0.50000000 -0.04845657 1.0 0.50000000 0.50000000 -0.06003461 1.0 0.50000000 0.50000000 -0.07161265 1.0 0.50000000 0.50000000 -0.08319068 1.0 0.50000000 0.50000000 -0.09476872 1.0 0.50000000 0.50000000 -0.10634676 1.0 0.50000000 0.50000000 -0.11792479 1.0 0.50000000 0.50000000 -0.12950283 1.0 0.50000000 0.50000000 -0.14108087 1.0 0.50000000 0.50000000 -0.15265890 1.0 0.50000000 0.50000000 -0.16423694 1.0 0.50000000 0.50000000 -0.17581498 1.0 0.50000000 0.50000000 -0.18739301 1.0 0.50000000 0.50000000 -0.19897105 1.0 0.50000000 0.50000000 -0.21054909 1.0 0.50000000 0.50000000 -0.22212712 1.0 0.50000000 0.50000000 -0.23370516 1.0 0.50000000 0.50000000 -0.24528320 1.0 0.50000000 0.50000000 -0.25686123 1.0 0.50000000 0.50000000 -0.26843927 1.0 0.50000000 0.50000000 -0.28001731 1.0 0.50000000 0.50000000 -0.29159534 1.0 0.50000000 0.50000000 -0.30317338 1.0 0.50000000 0.50000000 -0.31475142 1.0 0.50000000 0.50000000 -0.32632945 1.0 0.50000000 0.50000000 -0.33790749 1.0 0.50000000 0.50000000 -0.34948552 1.0 0.50000000 0.50000000 -0.36106356 1.0 0.50000000 0.50000000 -0.37264160 1.0 0.50000000 0.50000000 -0.38421963 1.0 0.50000000 0.50000000 -0.39579767 1.0 0.50000000 0.50000000 -0.40737571 1.0 0.50000000 0.50000000 -0.41895374 1.0 0.50000000 0.50000000 -0.43053178 1.0 0.50000000 0.50000000 -0.44210982 1.0 0.50000000 0.50000000 -0.45368785 1.0 0.50000000 0.50000000 -0.46526589 1.0 0.50000000 0.50000000 -0.47684393 1.0 0.50000000 0.50000000 -0.48842196 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0