! Pwscf input file created with ciftopw.py ! Compound: TeO2 &control calculation = 'bands' prefix = 'TeO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2221977781389999 celldm(2) = 1.1257182256952425 celldm(3) = 1.9710411399678236 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 47.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.00000000 0.00000000 1.0 0.02702703 0.00000000 0.00000000 1.0 0.04054054 0.00000000 0.00000000 1.0 0.05405405 0.00000000 0.00000000 1.0 0.06756757 0.00000000 0.00000000 1.0 0.08108108 0.00000000 0.00000000 1.0 0.09459459 0.00000000 0.00000000 1.0 0.10810811 0.00000000 0.00000000 1.0 0.12162162 0.00000000 0.00000000 1.0 0.13513514 0.00000000 0.00000000 1.0 0.14864865 0.00000000 0.00000000 1.0 0.16216216 0.00000000 0.00000000 1.0 0.17567568 0.00000000 0.00000000 1.0 0.18918919 0.00000000 0.00000000 1.0 0.20270270 0.00000000 0.00000000 1.0 0.21621622 0.00000000 0.00000000 1.0 0.22972973 0.00000000 0.00000000 1.0 0.24324324 0.00000000 0.00000000 1.0 0.25675676 0.00000000 0.00000000 1.0 0.27027027 0.00000000 0.00000000 1.0 0.28378378 0.00000000 0.00000000 1.0 0.29729730 0.00000000 0.00000000 1.0 0.31081081 0.00000000 0.00000000 1.0 0.32432432 0.00000000 0.00000000 1.0 0.33783784 0.00000000 0.00000000 1.0 0.35135135 0.00000000 0.00000000 1.0 0.36486486 -0.00000000 0.00000000 1.0 0.37837838 0.00000000 0.00000000 1.0 0.39189189 0.00000000 0.00000000 1.0 0.40540541 0.00000000 0.00000000 1.0 0.41891892 0.00000000 0.00000000 1.0 0.43243243 0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.45945946 0.00000000 0.00000000 1.0 0.47297297 0.00000000 0.00000000 1.0 0.48648649 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01515152 0.00000000 1.0 0.50000000 0.03030303 0.00000000 1.0 0.50000000 0.04545455 0.00000000 1.0 0.50000000 0.06060606 0.00000000 1.0 0.50000000 0.07575758 0.00000000 1.0 0.50000000 0.09090909 0.00000000 1.0 0.50000000 0.10606061 0.00000000 1.0 0.50000000 0.12121212 0.00000000 1.0 0.50000000 0.13636364 0.00000000 1.0 0.50000000 0.15151515 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.18181818 0.00000000 1.0 0.50000000 0.19696970 0.00000000 1.0 0.50000000 0.21212121 0.00000000 1.0 0.50000000 0.22727273 0.00000000 1.0 0.50000000 0.24242424 0.00000000 1.0 0.50000000 0.25757576 0.00000000 1.0 0.50000000 0.27272727 0.00000000 1.0 0.50000000 0.28787879 0.00000000 1.0 0.50000000 0.30303030 0.00000000 1.0 0.50000000 0.31818182 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.34848485 0.00000000 1.0 0.50000000 0.36363636 0.00000000 1.0 0.50000000 0.37878788 0.00000000 1.0 0.50000000 0.39393939 0.00000000 1.0 0.50000000 0.40909091 0.00000000 1.0 0.50000000 0.42424242 0.00000000 1.0 0.50000000 0.43939394 0.00000000 1.0 0.50000000 0.45454545 0.00000000 1.0 0.50000000 0.46969697 0.00000000 1.0 0.50000000 0.48484848 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48648649 0.50000000 0.00000000 1.0 0.47297297 0.50000000 0.00000000 1.0 0.45945946 0.50000000 0.00000000 1.0 0.44594595 0.50000000 0.00000000 1.0 0.43243243 0.50000000 0.00000000 1.0 0.41891892 0.50000000 0.00000000 1.0 0.40540541 0.50000000 0.00000000 1.0 0.39189189 0.50000000 0.00000000 1.0 0.37837838 0.50000000 0.00000000 1.0 0.36486486 0.50000000 0.00000000 1.0 0.35135135 0.50000000 0.00000000 1.0 0.33783784 0.50000000 0.00000000 1.0 0.32432432 0.50000000 0.00000000 1.0 0.31081081 0.50000000 0.00000000 1.0 0.29729730 0.50000000 0.00000000 1.0 0.28378378 0.50000000 0.00000000 1.0 0.27027027 0.50000000 0.00000000 1.0 0.25675676 0.50000000 0.00000000 1.0 0.24324324 0.50000000 0.00000000 1.0 0.22972973 0.50000000 0.00000000 1.0 0.21621622 0.50000000 0.00000000 1.0 0.20270270 0.50000000 0.00000000 1.0 0.18918919 0.50000000 0.00000000 1.0 0.17567568 0.50000000 0.00000000 1.0 0.16216216 0.50000000 0.00000000 1.0 0.14864865 0.50000000 0.00000000 1.0 0.13513514 0.50000000 0.00000000 1.0 0.12162162 0.50000000 0.00000000 1.0 0.10810811 0.50000000 0.00000000 1.0 0.09459459 0.50000000 0.00000000 1.0 0.08108108 0.50000000 0.00000000 1.0 0.06756757 0.50000000 0.00000000 1.0 0.05405405 0.50000000 0.00000000 1.0 0.04054054 0.50000000 0.00000000 1.0 0.02702703 0.50000000 0.00000000 1.0 0.01351351 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48484848 0.00000000 1.0 0.00000000 0.46969697 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.43939394 0.00000000 1.0 0.00000000 0.42424242 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.39393939 0.00000000 1.0 0.00000000 0.37878788 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.34848485 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.30303030 0.00000000 1.0 0.00000000 0.28787879 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.25757576 0.00000000 1.0 0.00000000 0.24242424 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.21212121 0.00000000 1.0 0.00000000 0.19696970 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.15151515 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.12121212 0.00000000 1.0 0.00000000 0.10606061 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.07575758 0.00000000 1.0 0.00000000 0.06060606 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.03030303 0.00000000 1.0 0.00000000 0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 -0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.13157895 1.0 -0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.26315789 1.0 -0.00000000 0.00000000 0.28947368 1.0 -0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 -0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01351351 0.00000000 0.50000000 1.0 0.02702703 0.00000000 0.50000000 1.0 0.04054054 0.00000000 0.50000000 1.0 0.05405405 0.00000000 0.50000000 1.0 0.06756757 0.00000000 0.50000000 1.0 0.08108108 0.00000000 0.50000000 1.0 0.09459459 0.00000000 0.50000000 1.0 0.10810811 0.00000000 0.50000000 1.0 0.12162162 0.00000000 0.50000000 1.0 0.13513514 0.00000000 0.50000000 1.0 0.14864865 -0.00000000 0.50000000 1.0 0.16216216 0.00000000 0.50000000 1.0 0.17567568 0.00000000 0.50000000 1.0 0.18918919 0.00000000 0.50000000 1.0 0.20270270 0.00000000 0.50000000 1.0 0.21621622 0.00000000 0.50000000 1.0 0.22972973 0.00000000 0.50000000 1.0 0.24324324 0.00000000 0.50000000 1.0 0.25675676 0.00000000 0.50000000 1.0 0.27027027 0.00000000 0.50000000 1.0 0.28378378 0.00000000 0.50000000 1.0 0.29729730 0.00000000 0.50000000 1.0 0.31081081 0.00000000 0.50000000 1.0 0.32432432 0.00000000 0.50000000 1.0 0.33783784 0.00000000 0.50000000 1.0 0.35135135 0.00000000 0.50000000 1.0 0.36486486 0.00000000 0.50000000 1.0 0.37837838 0.00000000 0.50000000 1.0 0.39189189 0.00000000 0.50000000 1.0 0.40540541 0.00000000 0.50000000 1.0 0.41891892 0.00000000 0.50000000 1.0 0.43243243 0.00000000 0.50000000 1.0 0.44594595 0.00000000 0.50000000 1.0 0.45945946 0.00000000 0.50000000 1.0 0.47297297 0.00000000 0.50000000 1.0 0.48648649 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01515152 0.50000000 1.0 0.50000000 0.03030303 0.50000000 1.0 0.50000000 0.04545455 0.50000000 1.0 0.50000000 0.06060606 0.50000000 1.0 0.50000000 0.07575758 0.50000000 1.0 0.50000000 0.09090909 0.50000000 1.0 0.50000000 0.10606061 0.50000000 1.0 0.50000000 0.12121212 0.50000000 1.0 0.50000000 0.13636364 0.50000000 1.0 0.50000000 0.15151515 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.18181818 0.50000000 1.0 0.50000000 0.19696970 0.50000000 1.0 0.50000000 0.21212121 0.50000000 1.0 0.50000000 0.22727273 0.50000000 1.0 0.50000000 0.24242424 0.50000000 1.0 0.50000000 0.25757576 0.50000000 1.0 0.50000000 0.27272727 0.50000000 1.0 0.50000000 0.28787879 0.50000000 1.0 0.50000000 0.30303030 0.50000000 1.0 0.50000000 0.31818182 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.34848485 0.50000000 1.0 0.50000000 0.36363636 0.50000000 1.0 0.50000000 0.37878788 0.50000000 1.0 0.50000000 0.39393939 0.50000000 1.0 0.50000000 0.40909091 0.50000000 1.0 0.50000000 0.42424242 0.50000000 1.0 0.50000000 0.43939394 0.50000000 1.0 0.50000000 0.45454545 0.50000000 1.0 0.50000000 0.46969697 0.50000000 1.0 0.50000000 0.48484848 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48648649 0.50000000 0.50000000 1.0 0.47297297 0.50000000 0.50000000 1.0 0.45945946 0.50000000 0.50000000 1.0 0.44594595 0.50000000 0.50000000 1.0 0.43243243 0.50000000 0.50000000 1.0 0.41891892 0.50000000 0.50000000 1.0 0.40540541 0.50000000 0.50000000 1.0 0.39189189 0.50000000 0.50000000 1.0 0.37837838 0.50000000 0.50000000 1.0 0.36486486 0.50000000 0.50000000 1.0 0.35135135 0.50000000 0.50000000 1.0 0.33783784 0.50000000 0.50000000 1.0 0.32432432 0.50000000 0.50000000 1.0 0.31081081 0.50000000 0.50000000 1.0 0.29729730 0.50000000 0.50000000 1.0 0.28378378 0.50000000 0.50000000 1.0 0.27027027 0.50000000 0.50000000 1.0 0.25675676 0.50000000 0.50000000 1.0 0.24324324 0.50000000 0.50000000 1.0 0.22972973 0.50000000 0.50000000 1.0 0.21621622 0.50000000 0.50000000 1.0 0.20270270 0.50000000 0.50000000 1.0 0.18918919 0.50000000 0.50000000 1.0 0.17567568 0.50000000 0.50000000 1.0 0.16216216 0.50000000 0.50000000 1.0 0.14864865 0.50000000 0.50000000 1.0 0.13513514 0.50000000 0.50000000 1.0 0.12162162 0.50000000 0.50000000 1.0 0.10810811 0.50000000 0.50000000 1.0 0.09459459 0.50000000 0.50000000 1.0 0.08108108 0.50000000 0.50000000 1.0 0.06756757 0.50000000 0.50000000 1.0 0.05405405 0.50000000 0.50000000 1.0 0.04054054 0.50000000 0.50000000 1.0 0.02702703 0.50000000 0.50000000 1.0 0.01351351 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48484848 0.50000000 1.0 0.00000000 0.46969697 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.43939394 0.50000000 1.0 0.00000000 0.42424242 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.39393939 0.50000000 1.0 0.00000000 0.37878788 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.34848485 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.30303030 0.50000000 1.0 0.00000000 0.28787879 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.25757576 0.50000000 1.0 0.00000000 0.24242424 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.21212121 0.50000000 1.0 0.00000000 0.19696970 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.15151515 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.12121212 0.50000000 1.0 0.00000000 0.10606061 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.07575758 0.50000000 1.0 0.00000000 0.06060606 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.03030303 0.50000000 1.0 0.00000000 0.01515152 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 -0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 0.00000000 0.50000000 0.13157895 1.0 -0.00000000 0.50000000 0.15789474 1.0 0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 0.00000000 0.50000000 0.26315789 1.0 -0.00000000 0.50000000 0.28947368 1.0 -0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 -0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47368421 1.0 0.50000000 0.00000000 0.44736842 1.0 0.50000000 0.00000000 0.42105263 1.0 0.50000000 0.00000000 0.39473684 1.0 0.50000000 0.00000000 0.36842105 1.0 0.50000000 0.00000000 0.34210526 1.0 0.50000000 0.00000000 0.31578947 1.0 0.50000000 0.00000000 0.28947368 1.0 0.50000000 0.00000000 0.26315789 1.0 0.50000000 0.00000000 0.23684211 1.0 0.50000000 0.00000000 0.21052632 1.0 0.50000000 0.00000000 0.18421053 1.0 0.50000000 0.00000000 0.15789474 1.0 0.50000000 0.00000000 0.13157895 1.0 0.50000000 0.00000000 0.10526316 1.0 0.50000000 -0.00000000 0.07894737 1.0 0.50000000 0.00000000 0.05263158 1.0 0.50000000 0.00000000 0.02631579 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0