! Pwscf input file created with ciftopw.py ! Compound: CdGeO3 &control calculation = 'bands' prefix = 'CdGeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2823399871204266 celldm(2) = 1.0000000000000000 celldm(3) = 0.7661716539277540 celldm(4) = 0.1537678614355742 celldm(5) = 0.1537678614355742 celldm(6) = 0.0538029030615005 nat = 20 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 226 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07812500 0.07812500 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.10937500 0.10937500 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14062500 0.14062500 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.17187500 0.17187500 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.20312500 0.20312500 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.23437500 0.23437500 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26562500 0.26562500 -0.00000000 1.0 0.28125000 0.28125000 0.00000000 1.0 0.29687500 0.29687500 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.32812500 0.32812500 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.35937500 0.35937500 -0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39062500 0.39062500 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.42187500 0.42187500 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.45312500 0.45312500 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.48437500 0.48437500 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50339880 0.50339880 0.01693506 1.0 0.50679761 0.50679761 0.03387012 1.0 0.51019641 0.51019641 0.05080517 1.0 0.51359522 0.51359522 0.06774023 1.0 0.51699402 0.51699402 0.08467529 1.0 0.52039283 0.52039283 0.10161035 1.0 0.52379163 0.52379163 0.11854541 1.0 0.52719044 0.52719044 0.13548047 1.0 0.53058924 0.53058924 0.15241552 1.0 0.53398805 0.53398805 0.16935058 1.0 0.53738685 0.53738685 0.18628564 1.0 0.54078565 0.54078565 0.20322070 1.0 0.54418446 0.54418446 0.22015576 1.0 0.54758326 0.54758326 0.23709082 1.0 0.55098207 0.55098207 0.25402587 1.0 0.55438087 0.55438087 0.27096093 1.0 0.55777968 0.55777968 0.28789599 1.0 0.56117848 0.56117848 0.30483105 1.0 0.56457729 0.56457729 0.32176611 1.0 0.56797609 0.56797609 0.33870117 1.0 0.57137490 0.57137490 0.35563622 1.0 0.57477370 0.57477370 0.37257128 1.0 0.57817250 0.57817250 0.38950634 1.0 0.58157131 0.58157131 0.40644140 1.0 0.58157131 0.58157131 0.40644140 1.0 0.57250783 0.57250783 0.41683680 1.0 0.56344435 0.56344435 0.42723220 1.0 0.55438087 0.55438087 0.43762760 1.0 0.54531739 0.54531739 0.44802300 1.0 0.53625392 0.53625392 0.45841840 1.0 0.52719044 0.52719044 0.46881380 1.0 0.51812696 0.51812696 0.47920920 1.0 0.50906348 0.50906348 0.48960460 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51366453 0.48633547 0.50000000 1.0 0.52732907 0.47267093 0.50000000 1.0 0.54099360 0.45900640 0.50000000 1.0 0.55465813 0.44534187 0.50000000 1.0 0.56832267 0.43167733 0.50000000 1.0 0.58198720 0.41801280 0.50000000 1.0 0.59565173 0.40434827 0.50000000 1.0 0.60931627 0.39068373 0.50000000 1.0 0.39068373 -0.39068373 0.50000000 1.0 0.37565744 -0.37565744 0.50000000 1.0 0.36063114 -0.36063114 0.50000000 1.0 0.34560484 -0.34560484 0.50000000 1.0 0.33057854 -0.33057854 0.50000000 1.0 0.31555225 -0.31555225 0.50000000 1.0 0.30052595 -0.30052595 0.50000000 1.0 0.28549965 -0.28549965 0.50000000 1.0 0.27047335 -0.27047335 0.50000000 1.0 0.25544706 -0.25544706 0.50000000 1.0 0.24042076 -0.24042076 0.50000000 1.0 0.22539446 -0.22539446 0.50000000 1.0 0.21036816 -0.21036816 0.50000000 1.0 0.19534187 -0.19534187 0.50000000 1.0 0.18031557 -0.18031557 0.50000000 1.0 0.16528927 -0.16528927 0.50000000 1.0 0.15026297 -0.15026297 0.50000000 1.0 0.13523668 -0.13523668 0.50000000 1.0 0.12021038 -0.12021038 0.50000000 1.0 0.10518408 -0.10518408 0.50000000 1.0 0.09015778 -0.09015778 0.50000000 1.0 0.07513149 -0.07513149 0.50000000 1.0 0.06010519 -0.06010519 0.50000000 1.0 0.04507889 -0.04507889 0.50000000 1.0 0.03005259 -0.03005259 0.50000000 1.0 0.01502630 -0.01502630 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01609341 0.01609341 0.50359841 1.0 0.03218682 0.03218682 0.50719682 1.0 0.04828023 0.04828023 0.51079522 1.0 0.06437364 0.06437364 0.51439363 1.0 0.08046706 0.08046706 0.51799204 1.0 0.09656047 0.09656047 0.52159045 1.0 0.11265388 0.11265388 0.52518885 1.0 0.12874729 0.12874729 0.52878726 1.0 0.14484070 0.14484070 0.53238567 1.0 0.16093411 0.16093411 0.53598408 1.0 0.17702752 0.17702752 0.53958248 1.0 0.19312093 0.19312093 0.54318089 1.0 0.20921435 0.20921435 0.54677930 1.0 0.22530776 0.22530776 0.55037771 1.0 0.24140117 0.24140117 0.55397612 1.0 0.25749458 0.25749458 0.55757452 1.0 0.27358799 0.27358799 0.56117293 1.0 0.28968140 0.28968140 0.56477134 1.0 0.30577481 0.30577481 0.56836975 1.0 0.32186822 0.32186822 0.57196815 1.0 0.33796163 0.33796163 0.57556656 1.0 0.35405505 0.35405505 0.57916497 1.0 0.37014846 0.37014846 0.58276338 1.0 0.38624187 0.38624187 0.58636178 1.0 0.40233528 0.40233528 0.58996019 1.0 0.41842869 0.41842869 0.59355860 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51498159 0.48501841 0.00000000 1.0 0.48501841 -0.48501841 0.00000000 1.0 0.46986159 -0.46986159 0.00000000 1.0 0.45470476 -0.45470476 0.00000000 1.0 0.43954794 -0.43954794 0.00000000 1.0 0.42439111 -0.42439111 0.00000000 1.0 0.40923429 -0.40923429 0.00000000 1.0 0.39407746 -0.39407746 0.00000000 1.0 0.37892064 -0.37892064 0.00000000 1.0 0.36376381 -0.36376381 0.00000000 1.0 0.34860698 -0.34860698 0.00000000 1.0 0.33345016 -0.33345016 0.00000000 1.0 0.31829333 -0.31829333 0.00000000 1.0 0.30313651 -0.30313651 0.00000000 1.0 0.28797968 -0.28797968 0.00000000 1.0 0.27282286 -0.27282286 0.00000000 1.0 0.25766603 -0.25766603 0.00000000 1.0 0.24250921 -0.24250921 0.00000000 1.0 0.22735238 -0.22735238 0.00000000 1.0 0.21219556 -0.21219556 0.00000000 1.0 0.19703873 -0.19703873 0.00000000 1.0 0.18188190 -0.18188190 0.00000000 1.0 0.16672508 -0.16672508 0.00000000 1.0 0.15156825 -0.15156825 0.00000000 1.0 0.13641143 -0.13641143 0.00000000 1.0 0.12125460 -0.12125460 0.00000000 1.0 0.10609778 -0.10609778 0.00000000 1.0 0.09094095 -0.09094095 0.00000000 1.0 0.07578413 -0.07578413 0.00000000 1.0 0.06062730 -0.06062730 0.00000000 1.0 0.04547048 -0.04547048 0.00000000 1.0 0.03031365 -0.03031365 0.00000000 1.0 0.01515683 -0.01515683 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.06521739 0.00000000 -0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.10869565 0.00000000 0.00000000 1.0 0.13043478 0.00000000 -0.00000000 1.0 0.15217391 0.00000000 0.00000000 1.0 0.17391304 0.00000000 0.00000000 1.0 0.19565217 -0.00000000 0.00000000 1.0 0.21739130 0.00000000 0.00000000 1.0 0.23913043 0.00000000 0.00000000 1.0 0.26086957 0.00000000 -0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.30434783 0.00000000 0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.34782609 0.00000000 0.00000000 1.0 0.36956522 0.00000000 -0.00000000 1.0 0.39130435 -0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.43478261 0.00000000 0.00000000 1.0 0.45652174 0.00000000 0.00000000 1.0 0.47826087 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.48571429 1.0 0.47142857 -0.00000000 0.47142857 1.0 0.45714286 0.00000000 0.45714286 1.0 0.44285714 0.00000000 0.44285714 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41428571 0.00000000 0.41428571 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38571429 0.00000000 0.38571429 1.0 0.37142857 0.00000000 0.37142857 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34285714 0.00000000 0.34285714 1.0 0.32857143 0.00000000 0.32857143 1.0 0.31428571 0.00000000 0.31428571 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27142857 0.00000000 0.27142857 1.0 0.25714286 0.00000000 0.25714286 1.0 0.24285714 0.00000000 0.24285714 1.0 0.22857143 0.00000000 0.22857143 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18571429 0.00000000 0.18571429 1.0 0.17142857 0.00000000 0.17142857 1.0 0.15714286 0.00000000 0.15714286 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.12857143 0.00000000 0.12857143 1.0 0.11428571 0.00000000 0.11428571 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08571429 -0.00000000 0.08571429 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.05714286 0.00000000 0.05714286 1.0 0.04285714 0.00000000 0.04285714 1.0 0.02857143 0.00000000 0.02857143 1.0 0.01428571 -0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0