! Pwscf input file created with ciftopw.py ! Compound: Ge(TeO3)2 &control calculation = 'bands' prefix = 'GexTeO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1770593212969995 celldm(2) = 0.7486160906353077 celldm(3) = 1.2721762030201089 celldm(4) = 0.5645322619698696 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 3 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 230 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01633632 0.51567224 1.0 0.00000000 0.03267263 0.53134448 1.0 0.00000000 0.04900895 0.54701671 1.0 0.00000000 0.06534527 0.56268895 1.0 0.00000000 0.08168158 0.57836119 1.0 0.00000000 0.09801790 0.59403343 1.0 0.00000000 0.11435422 0.60970567 1.0 0.00000000 0.13069053 0.62537790 1.0 0.00000000 0.14702685 0.64105014 1.0 0.00000000 0.16336317 0.65672238 1.0 0.00000000 0.17969948 0.67239462 1.0 0.00000000 0.19603580 0.68806686 1.0 0.00000000 0.21237212 0.70373910 1.0 0.00000000 0.22870843 0.71941133 1.0 0.00000000 0.24504475 0.73508357 1.0 0.00000000 0.26138107 0.75075581 1.0 0.00000000 0.27771738 0.76642805 1.0 0.00000000 0.29405370 0.78210029 1.0 0.00000000 0.31039002 0.79777252 1.0 0.00000000 0.32672633 0.81344476 1.0 0.00000000 0.34306265 0.82911700 1.0 0.00000000 0.35939897 0.84478924 1.0 0.00000000 0.37573528 0.86046148 1.0 0.00000000 0.39207160 0.87613371 1.0 0.00000000 0.40840792 0.89180595 1.0 0.00000000 0.42474423 0.90747819 1.0 0.00000000 0.44108055 0.92315043 1.0 0.00000000 0.45741687 0.93882267 1.0 0.00000000 0.47375318 0.95449490 1.0 0.00000000 0.49008950 0.97016714 1.0 0.00000000 0.49008950 0.97016714 1.0 0.00000000 0.49056143 0.94777823 1.0 0.00000000 0.49103336 0.92538932 1.0 0.00000000 0.49150529 0.90300041 1.0 0.00000000 0.49197722 0.88061150 1.0 0.00000000 0.49244914 0.85822258 1.0 0.00000000 0.49292107 0.83583367 1.0 0.00000000 0.49339300 0.81344476 1.0 0.00000000 0.49386493 0.79105585 1.0 0.00000000 0.49433686 0.76866694 1.0 0.00000000 0.49480879 0.74627803 1.0 0.00000000 0.49528071 0.72388912 1.0 0.00000000 0.49575264 0.70150020 1.0 0.00000000 0.49622457 0.67911129 1.0 0.00000000 0.49669650 0.65672238 1.0 0.00000000 0.49716843 0.63433347 1.0 0.00000000 0.49764036 0.61194456 1.0 0.00000000 0.49811229 0.58955565 1.0 0.00000000 0.49858421 0.56716673 1.0 0.00000000 0.49905614 0.54477782 1.0 0.00000000 0.49952807 0.52238891 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02173913 0.50000000 0.50000000 1.0 0.04347826 0.50000000 0.50000000 1.0 0.06521739 0.50000000 0.50000000 1.0 0.08695652 0.50000000 0.50000000 1.0 0.10869565 0.50000000 0.50000000 1.0 0.13043478 0.50000000 0.50000000 1.0 0.15217391 0.50000000 0.50000000 1.0 0.17391304 0.50000000 0.50000000 1.0 0.19565217 0.50000000 0.50000000 1.0 0.21739130 0.50000000 0.50000000 1.0 0.23913043 0.50000000 0.50000000 1.0 0.26086957 0.50000000 0.50000000 1.0 0.28260870 0.50000000 0.50000000 1.0 0.30434783 0.50000000 0.50000000 1.0 0.32608696 0.50000000 0.50000000 1.0 0.34782609 0.50000000 0.50000000 1.0 0.36956522 0.50000000 0.50000000 1.0 0.39130435 0.50000000 0.50000000 1.0 0.41304348 0.50000000 0.50000000 1.0 0.43478261 0.50000000 0.50000000 1.0 0.45652174 0.50000000 0.50000000 1.0 0.47826087 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50047193 0.47761109 1.0 0.50000000 0.50094386 0.45522218 1.0 0.50000000 0.50141579 0.43283327 1.0 0.50000000 0.50188771 0.41044435 1.0 0.50000000 0.50235964 0.38805544 1.0 0.50000000 0.50283157 0.36566653 1.0 0.50000000 0.50330350 0.34327762 1.0 0.50000000 0.50377543 0.32088871 1.0 0.50000000 0.50424736 0.29849980 1.0 0.50000000 0.50471929 0.27611088 1.0 0.50000000 0.50519121 0.25372197 1.0 0.50000000 0.50566314 0.23133306 1.0 0.50000000 0.50613507 0.20894415 1.0 0.50000000 0.50660700 0.18655524 1.0 0.50000000 0.50707893 0.16416633 1.0 0.50000000 0.50755086 0.14177742 1.0 0.50000000 0.50802278 0.11938850 1.0 0.50000000 0.50849471 0.09699959 1.0 0.50000000 0.50896664 0.07461068 1.0 0.50000000 0.50943857 0.05222177 1.0 0.50000000 0.50991050 0.02983286 1.0 0.50000000 0.50991050 0.02983286 1.0 0.50000000 0.50495525 0.01491643 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47826087 0.50000000 0.00000000 1.0 0.45652174 0.50000000 0.00000000 1.0 0.43478261 0.50000000 0.00000000 1.0 0.41304348 0.50000000 0.00000000 1.0 0.39130435 0.50000000 0.00000000 1.0 0.36956522 0.50000000 0.00000000 1.0 0.34782609 0.50000000 0.00000000 1.0 0.32608696 0.50000000 0.00000000 1.0 0.30434783 0.50000000 0.00000000 1.0 0.28260870 0.50000000 0.00000000 1.0 0.26086957 0.50000000 0.00000000 1.0 0.23913043 0.50000000 0.00000000 1.0 0.21739130 0.50000000 0.00000000 1.0 0.19565217 0.50000000 0.00000000 1.0 0.17391304 0.50000000 0.00000000 1.0 0.15217391 0.50000000 0.00000000 1.0 0.13043478 0.50000000 0.00000000 1.0 0.10869565 0.50000000 0.00000000 1.0 0.08695652 0.50000000 0.00000000 1.0 0.06521739 0.50000000 0.00000000 1.0 0.04347826 0.50000000 0.00000000 1.0 0.02173913 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50495525 0.01491643 1.0 0.00000000 0.50991050 0.02983286 1.0 0.50000000 0.49008950 0.97016714 1.0 0.50000000 0.47375318 0.95449490 1.0 0.50000000 0.45741687 0.93882267 1.0 0.50000000 0.44108055 0.92315043 1.0 0.50000000 0.42474423 0.90747819 1.0 0.50000000 0.40840792 0.89180595 1.0 0.50000000 0.39207160 0.87613371 1.0 0.50000000 0.37573528 0.86046148 1.0 0.50000000 0.35939897 0.84478924 1.0 0.50000000 0.34306265 0.82911700 1.0 0.50000000 0.32672633 0.81344476 1.0 0.50000000 0.31039002 0.79777252 1.0 0.50000000 0.29405370 0.78210029 1.0 0.50000000 0.27771738 0.76642805 1.0 0.50000000 0.26138107 0.75075581 1.0 0.50000000 0.24504475 0.73508357 1.0 0.50000000 0.22870843 0.71941133 1.0 0.50000000 0.21237212 0.70373910 1.0 0.50000000 0.19603580 0.68806686 1.0 0.50000000 0.17969948 0.67239462 1.0 0.50000000 0.16336317 0.65672238 1.0 0.50000000 0.14702685 0.64105014 1.0 0.50000000 0.13069053 0.62537790 1.0 0.50000000 0.11435422 0.60970567 1.0 0.50000000 0.09801790 0.59403343 1.0 0.50000000 0.08168158 0.57836119 1.0 0.50000000 0.06534527 0.56268895 1.0 0.50000000 0.04900895 0.54701671 1.0 0.50000000 0.03267263 0.53134448 1.0 0.50000000 0.01633632 0.51567224 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47727273 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.43181818 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.38636364 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.34090909 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.29545455 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.20454545 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.15909091 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.11363636 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.06818182 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.02272727 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02173913 0.00000000 0.50000000 1.0 0.04347826 0.00000000 0.50000000 1.0 0.06521739 0.00000000 0.50000000 1.0 0.08695652 0.00000000 0.50000000 1.0 0.10869565 0.00000000 0.50000000 1.0 0.13043478 0.00000000 0.50000000 1.0 0.15217391 0.00000000 0.50000000 1.0 0.17391304 0.00000000 0.50000000 1.0 0.19565217 0.00000000 0.50000000 1.0 0.21739130 0.00000000 0.50000000 1.0 0.23913043 0.00000000 0.50000000 1.0 0.26086957 0.00000000 0.50000000 1.0 0.28260870 0.00000000 0.50000000 1.0 0.30434783 0.00000000 0.50000000 1.0 0.32608696 0.00000000 0.50000000 1.0 0.34782609 0.00000000 0.50000000 1.0 0.36956522 0.00000000 0.50000000 1.0 0.39130435 0.00000000 0.50000000 1.0 0.41304348 0.00000000 0.50000000 1.0 0.43478261 0.00000000 0.50000000 1.0 0.45652174 0.00000000 0.50000000 1.0 0.47826087 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0