! Pwscf input file created with ciftopw.py ! Compound: TeO3 &control calculation = 'bands' prefix = 'TeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8165595950582993 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5536822598841024 celldm(5) = 0.5536822598841024 celldm(6) = 0.5536822598841025 nat = 8 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 286 0.00000000 0.00000000 0.00000000 1.0 0.01282051 -0.00000000 0.00000000 1.0 0.02564103 -0.00000000 0.00000000 1.0 0.03846154 -0.00000000 0.00000000 1.0 0.05128205 -0.00000000 0.00000000 1.0 0.06410256 -0.00000000 0.00000000 1.0 0.07692308 -0.00000000 0.00000000 1.0 0.08974359 -0.00000000 0.00000000 1.0 0.10256410 -0.00000000 0.00000000 1.0 0.11538462 -0.00000000 0.00000000 1.0 0.12820513 -0.00000000 0.00000000 1.0 0.14102564 -0.00000000 0.00000000 1.0 0.15384615 -0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 -0.00000000 0.00000000 1.0 0.19230769 -0.00000000 0.00000000 1.0 0.20512821 -0.00000000 0.00000000 1.0 0.21794872 -0.00000000 0.00000000 1.0 0.23076923 -0.00000000 0.00000000 1.0 0.24358974 -0.00000000 0.00000000 1.0 0.25641026 -0.00000000 0.00000000 1.0 0.26923077 -0.00000000 0.00000000 1.0 0.28205128 -0.00000000 0.00000000 1.0 0.29487179 -0.00000000 0.00000000 1.0 0.30769231 -0.00000000 0.00000000 1.0 0.32051282 -0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 -0.00000000 0.00000000 1.0 0.35897436 -0.00000000 0.00000000 1.0 0.37179487 -0.00000000 0.00000000 1.0 0.38461538 -0.00000000 0.00000000 1.0 0.39743590 -0.00000000 0.00000000 1.0 0.41025641 -0.00000000 0.00000000 1.0 0.42307692 -0.00000000 0.00000000 1.0 0.43589744 -0.00000000 0.00000000 1.0 0.44871795 -0.00000000 0.00000000 1.0 0.46153846 -0.00000000 0.00000000 1.0 0.47435897 -0.00000000 0.00000000 1.0 0.48717949 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.00765365 -0.00765365 1.0 0.50000000 0.01530730 -0.01530730 1.0 0.50000000 0.02296095 -0.02296095 1.0 0.50000000 0.03061460 -0.03061460 1.0 0.50000000 0.03826825 -0.03826825 1.0 0.50000000 0.04592191 -0.04592191 1.0 0.50000000 0.05357556 -0.05357556 1.0 0.50000000 0.06122921 -0.06122921 1.0 0.50000000 0.06888286 -0.06888286 1.0 0.50000000 0.07653651 -0.07653651 1.0 0.50000000 0.08419016 -0.08419016 1.0 0.50000000 0.09184381 -0.09184381 1.0 0.50000000 0.09949746 -0.09949746 1.0 0.50000000 0.10715111 -0.10715111 1.0 0.50000000 0.11480476 -0.11480476 1.0 0.50000000 0.12245841 -0.12245841 1.0 0.50000000 0.13011206 -0.13011206 1.0 0.50000000 0.13776572 -0.13776572 1.0 0.50000000 0.14541937 -0.14541937 1.0 0.50000000 0.15307302 -0.15307302 1.0 0.50000000 0.16072667 -0.16072667 1.0 0.50000000 0.16838032 -0.16838032 1.0 0.50000000 0.17603397 -0.17603397 1.0 0.50000000 0.18368762 -0.18368762 1.0 0.50000000 0.19134127 -0.19134127 1.0 0.50000000 0.19899492 -0.19899492 1.0 0.50000000 0.20664857 -0.20664857 1.0 0.50000000 0.21430222 -0.21430222 1.0 0.50000000 0.22195587 -0.22195587 1.0 0.50000000 0.22960953 -0.22960953 1.0 0.50000000 0.23726318 -0.23726318 1.0 0.76273682 0.50000000 0.23726318 1.0 0.75500927 0.50000000 0.24499073 1.0 0.74728172 0.50000000 0.25271828 1.0 0.73955416 0.50000000 0.26044584 1.0 0.73182661 0.50000000 0.26817339 1.0 0.72409906 0.50000000 0.27590094 1.0 0.71637150 0.50000000 0.28362850 1.0 0.70864395 0.50000000 0.29135605 1.0 0.70091639 0.50000000 0.29908361 1.0 0.69318884 0.50000000 0.30681116 1.0 0.68546129 0.50000000 0.31453871 1.0 0.67773373 0.50000000 0.32226627 1.0 0.67000618 0.50000000 0.32999382 1.0 0.66227863 0.50000000 0.33772137 1.0 0.65455107 0.50000000 0.34544893 1.0 0.64682352 0.50000000 0.35317648 1.0 0.63909597 0.50000000 0.36090403 1.0 0.63136841 0.50000000 0.36863159 1.0 0.62364086 0.50000000 0.37635914 1.0 0.61591330 0.50000000 0.38408670 1.0 0.60818575 0.50000000 0.39181425 1.0 0.60045820 0.50000000 0.39954180 1.0 0.59273064 0.50000000 0.40726936 1.0 0.58500309 0.50000000 0.41499691 1.0 0.57727554 0.50000000 0.42272446 1.0 0.56954798 0.50000000 0.43045202 1.0 0.56182043 0.50000000 0.43817957 1.0 0.55409288 0.50000000 0.44590712 1.0 0.54636532 0.50000000 0.45363468 1.0 0.53863777 0.50000000 0.46136223 1.0 0.53091021 0.50000000 0.46908979 1.0 0.52318266 0.50000000 0.47681734 1.0 0.51545511 0.50000000 0.48454489 1.0 0.50772755 0.50000000 0.49227245 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48648649 0.48648649 0.48648649 1.0 0.47297297 0.47297297 0.47297297 1.0 0.45945946 0.45945946 0.45945946 1.0 0.44594595 0.44594595 0.44594595 1.0 0.43243243 0.43243243 0.43243243 1.0 0.41891892 0.41891892 0.41891892 1.0 0.40540541 0.40540541 0.40540541 1.0 0.39189189 0.39189189 0.39189189 1.0 0.37837838 0.37837838 0.37837838 1.0 0.36486486 0.36486486 0.36486486 1.0 0.35135135 0.35135135 0.35135135 1.0 0.33783784 0.33783784 0.33783784 1.0 0.32432432 0.32432432 0.32432432 1.0 0.31081081 0.31081081 0.31081081 1.0 0.29729730 0.29729730 0.29729730 1.0 0.28378378 0.28378378 0.28378378 1.0 0.27027027 0.27027027 0.27027027 1.0 0.25675676 0.25675676 0.25675676 1.0 0.24324324 0.24324324 0.24324324 1.0 0.22972973 0.22972973 0.22972973 1.0 0.21621622 0.21621622 0.21621622 1.0 0.20270270 0.20270270 0.20270270 1.0 0.18918919 0.18918919 0.18918919 1.0 0.17567568 0.17567568 0.17567568 1.0 0.16216216 0.16216216 0.16216216 1.0 0.14864865 0.14864865 0.14864865 1.0 0.13513514 0.13513514 0.13513514 1.0 0.12162162 0.12162162 0.12162162 1.0 0.10810811 0.10810811 0.10810811 1.0 0.09459459 0.09459459 0.09459459 1.0 0.08108108 0.08108108 0.08108108 1.0 0.06756757 0.06756757 0.06756757 1.0 0.05405405 0.05405405 0.05405405 1.0 0.04054054 0.04054054 0.04054054 1.0 0.02702703 0.02702703 0.02702703 1.0 0.01351351 0.01351351 0.01351351 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00767982 -0.00000000 -0.00767982 1.0 0.01535965 -0.00000000 -0.01535965 1.0 0.02303947 -0.00000000 -0.02303947 1.0 0.03071930 -0.00000000 -0.03071930 1.0 0.03839912 -0.00000000 -0.03839912 1.0 0.04607895 -0.00000000 -0.04607895 1.0 0.05375877 -0.00000000 -0.05375877 1.0 0.06143860 -0.00000000 -0.06143860 1.0 0.06911842 -0.00000000 -0.06911842 1.0 0.07679825 -0.00000000 -0.07679825 1.0 0.08447807 -0.00000000 -0.08447807 1.0 0.09215790 -0.00000000 -0.09215790 1.0 0.09983772 -0.00000000 -0.09983772 1.0 0.10751755 -0.00000000 -0.10751755 1.0 0.11519737 -0.00000000 -0.11519737 1.0 0.12287720 -0.00000000 -0.12287720 1.0 0.13055702 -0.00000000 -0.13055702 1.0 0.13823685 -0.00000000 -0.13823685 1.0 0.14591667 -0.00000000 -0.14591667 1.0 0.15359650 -0.00000000 -0.15359650 1.0 0.16127632 -0.00000000 -0.16127632 1.0 0.16895614 -0.00000000 -0.16895614 1.0 0.17663597 -0.00000000 -0.17663597 1.0 0.18431579 -0.00000000 -0.18431579 1.0 0.19199562 -0.00000000 -0.19199562 1.0 0.19967544 -0.00000000 -0.19967544 1.0 0.20735527 -0.00000000 -0.20735527 1.0 0.21503509 -0.00000000 -0.21503509 1.0 0.22271492 -0.00000000 -0.22271492 1.0 0.23039474 -0.00000000 -0.23039474 1.0 0.23807457 -0.00000000 -0.23807457 1.0 0.24575439 -0.00000000 -0.24575439 1.0 0.25343422 -0.00000000 -0.25343422 1.0 0.26111404 -0.00000000 -0.26111404 1.0 0.26879387 -0.00000000 -0.26879387 1.0 0.27647369 -0.00000000 -0.27647369 1.0 0.28415352 -0.00000000 -0.28415352 1.0 0.29183334 -0.00000000 -0.29183334 1.0 0.29951317 -0.00000000 -0.29951317 1.0 0.30719299 -0.00000000 -0.30719299 1.0 0.31487281 -0.00000000 -0.31487281 1.0 0.32255264 -0.00000000 -0.32255264 1.0 0.33023246 -0.00000000 -0.33023246 1.0 0.33791229 -0.00000000 -0.33791229 1.0 0.34559211 -0.00000000 -0.34559211 1.0 0.35327194 -0.00000000 -0.35327194 1.0 0.36095176 -0.00000000 -0.36095176 1.0 0.36863159 -0.00000000 -0.36863159 1.0 0.63136841 0.36863159 0.00000000 1.0 0.62364086 0.37635914 0.00000000 1.0 0.61591330 0.38408670 0.00000000 1.0 0.60818575 0.39181425 0.00000000 1.0 0.60045820 0.39954180 0.00000000 1.0 0.59273064 0.40726936 0.00000000 1.0 0.58500309 0.41499691 0.00000000 1.0 0.57727554 0.42272446 0.00000000 1.0 0.56954798 0.43045202 0.00000000 1.0 0.56182043 0.43817957 0.00000000 1.0 0.55409288 0.44590712 0.00000000 1.0 0.54636532 0.45363468 0.00000000 1.0 0.53863777 0.46136223 0.00000000 1.0 0.53091021 0.46908979 0.00000000 1.0 0.52318266 0.47681734 0.00000000 1.0 0.51545511 0.48454489 0.00000000 1.0 0.50772755 0.49227245 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50875789 0.50875789 0.01581755 1.0 0.51751579 0.51751579 0.03163509 1.0 0.52627368 0.52627368 0.04745264 1.0 0.53503158 0.53503158 0.06327018 1.0 0.54378947 0.54378947 0.07908773 1.0 0.55254736 0.55254736 0.09490527 1.0 0.56130526 0.56130526 0.11072282 1.0 0.57006315 0.57006315 0.12654036 1.0 0.57882105 0.57882105 0.14235791 1.0 0.58757894 0.58757894 0.15817545 1.0 0.59633684 0.59633684 0.17399300 1.0 0.60509473 0.60509473 0.18981054 1.0 0.61385262 0.61385262 0.20562809 1.0 0.62261052 0.62261052 0.22144563 1.0 0.63136841 0.63136841 0.23726318 1.0 0.63136841 0.63136841 0.23726318 1.0 0.62698946 0.62698946 0.24602107 1.0 0.62261052 0.62261052 0.25477896 1.0 0.61823157 0.61823157 0.26353686 1.0 0.61385262 0.61385262 0.27229475 1.0 0.60947368 0.60947368 0.28105265 1.0 0.60509473 0.60509473 0.28981054 1.0 0.60071578 0.60071578 0.29856844 1.0 0.59633684 0.59633684 0.30732633 1.0 0.59195789 0.59195789 0.31608422 1.0 0.58757894 0.58757894 0.32484212 1.0 0.58319999 0.58319999 0.33360001 1.0 0.57882105 0.57882105 0.34235791 1.0 0.57444210 0.57444210 0.35111580 1.0 0.57006315 0.57006315 0.35987369 1.0 0.56568421 0.56568421 0.36863159 1.0 0.56130526 0.56130526 0.37738948 1.0 0.55692631 0.55692631 0.38614738 1.0 0.55254736 0.55254736 0.39490527 1.0 0.54816842 0.54816842 0.40366316 1.0 0.54378947 0.54378947 0.41242106 1.0 0.53941052 0.53941052 0.42117895 1.0 0.53503158 0.53503158 0.42993685 1.0 0.53065263 0.53065263 0.43869474 1.0 0.52627368 0.52627368 0.44745264 1.0 0.52189474 0.52189474 0.45621053 1.0 0.51751579 0.51751579 0.46496842 1.0 0.51313684 0.51313684 0.47372632 1.0 0.50875789 0.50875789 0.48248421 1.0 0.50437895 0.50437895 0.49124211 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.51010526 0.01417814 0.01417814 1.0 0.52021052 0.02835628 0.02835628 1.0 0.53031579 0.04253441 0.04253441 1.0 0.54042105 0.05671255 0.05671255 1.0 0.55052631 0.07089069 0.07089069 1.0 0.56063157 0.08506883 0.08506883 1.0 0.57073684 0.09924697 0.09924697 1.0 0.58084210 0.11342510 0.11342510 1.0 0.59094736 0.12760324 0.12760324 1.0 0.60105262 0.14178138 0.14178138 1.0 0.61115789 0.15595952 0.15595952 1.0 0.62126315 0.17013766 0.17013766 1.0 0.63136841 0.18431579 0.18431579 1.0 0.64147367 0.19849393 0.19849393 1.0 0.65157894 0.21267207 0.21267207 1.0 0.66168420 0.22685021 0.22685021 1.0 0.67178946 0.24102835 0.24102835 1.0 0.68189472 0.25520648 0.25520648 1.0 0.69199999 0.26938462 0.26938462 1.0 0.70210525 0.28356276 0.28356276 1.0 0.71221051 0.29774090 0.29774090 1.0 0.72231577 0.31191904 0.31191904 1.0 0.73242104 0.32609717 0.32609717 1.0 0.74252630 0.34027531 0.34027531 1.0 0.75263156 0.35445345 0.35445345 1.0 0.76273682 0.36863159 0.36863159 1.0