! 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) = 10.9277427081908609 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.6112747887800709 celldm(5) = 0.6112747887800709 celldm(6) = 0.6112747887800709 nat = 10 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 268 0.00000000 0.00000000 0.00000000 1.0 0.01315789 -0.00000000 0.00000000 1.0 0.02631579 -0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 -0.00000000 0.00000000 1.0 0.06578947 0.00000000 -0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 0.00000000 0.00000000 1.0 0.10526316 -0.00000000 0.00000000 1.0 0.11842105 -0.00000000 -0.00000000 1.0 0.13157895 0.00000000 -0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.17105263 -0.00000000 0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19736842 0.00000000 0.00000000 1.0 0.21052632 -0.00000000 0.00000000 1.0 0.22368421 0.00000000 0.00000000 1.0 0.23684211 -0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 -0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.32894737 0.00000000 -0.00000000 1.0 0.34210526 -0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 0.00000000 0.00000000 1.0 0.40789474 0.00000000 0.00000000 1.0 0.42105263 -0.00000000 0.00000000 1.0 0.43421053 -0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 -0.00000000 -0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00803453 -0.00803453 1.0 0.50000000 0.01606906 -0.01606906 1.0 0.50000000 0.02410359 -0.02410359 1.0 0.50000000 0.03213812 -0.03213812 1.0 0.50000000 0.04017265 -0.04017265 1.0 0.50000000 0.04820718 -0.04820718 1.0 0.50000000 0.05624172 -0.05624172 1.0 0.50000000 0.06427625 -0.06427625 1.0 0.50000000 0.07231078 -0.07231078 1.0 0.50000000 0.08034531 -0.08034531 1.0 0.50000000 0.08837984 -0.08837984 1.0 0.50000000 0.09641437 -0.09641437 1.0 0.50000000 0.10444890 -0.10444890 1.0 0.50000000 0.11248343 -0.11248343 1.0 0.50000000 0.12051796 -0.12051796 1.0 0.50000000 0.12855249 -0.12855249 1.0 0.50000000 0.13658702 -0.13658702 1.0 0.50000000 0.14462155 -0.14462155 1.0 0.50000000 0.15265608 -0.15265608 1.0 0.50000000 0.16069061 -0.16069061 1.0 0.50000000 0.16872515 -0.16872515 1.0 0.50000000 0.17675968 -0.17675968 1.0 0.50000000 0.18479421 -0.18479421 1.0 0.50000000 0.19282874 -0.19282874 1.0 0.50000000 0.20086327 -0.20086327 1.0 0.50000000 0.20889780 -0.20889780 1.0 0.50000000 0.21693233 -0.21693233 1.0 0.50000000 0.22496686 -0.22496686 1.0 0.77503314 0.50000000 0.22496686 1.0 0.76694393 0.50000000 0.23305607 1.0 0.75885472 0.50000000 0.24114528 1.0 0.75076551 0.50000000 0.24923449 1.0 0.74267630 0.50000000 0.25732370 1.0 0.73458709 0.50000000 0.26541291 1.0 0.72649788 0.50000000 0.27350212 1.0 0.71840867 0.50000000 0.28159133 1.0 0.71031946 0.50000000 0.28968054 1.0 0.70223025 0.50000000 0.29776975 1.0 0.69414104 0.50000000 0.30585896 1.0 0.68605183 0.50000000 0.31394817 1.0 0.67796262 0.50000000 0.32203738 1.0 0.66987341 0.50000000 0.33012659 1.0 0.66178420 0.50000000 0.33821580 1.0 0.65369499 0.50000000 0.34630501 1.0 0.64560578 0.50000000 0.35439422 1.0 0.63751657 0.50000000 0.36248343 1.0 0.62942736 0.50000000 0.37057264 1.0 0.62133815 0.50000000 0.37866185 1.0 0.61324894 0.50000000 0.38675106 1.0 0.60515973 0.50000000 0.39484027 1.0 0.59707052 0.50000000 0.40292948 1.0 0.58898131 0.50000000 0.41101869 1.0 0.58089210 0.50000000 0.41910790 1.0 0.57280289 0.50000000 0.42719711 1.0 0.56471368 0.50000000 0.43528632 1.0 0.55662447 0.50000000 0.44337553 1.0 0.54853526 0.50000000 0.45146474 1.0 0.54044605 0.50000000 0.45955395 1.0 0.53235684 0.50000000 0.46764316 1.0 0.52426763 0.50000000 0.47573237 1.0 0.51617842 0.50000000 0.48382158 1.0 0.50808921 0.50000000 0.49191079 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48437500 0.48437500 0.48437500 1.0 0.46875000 0.46875000 0.46875000 1.0 0.45312500 0.45312500 0.45312500 1.0 0.43750000 0.43750000 0.43750000 1.0 0.42187500 0.42187500 0.42187500 1.0 0.40625000 0.40625000 0.40625000 1.0 0.39062500 0.39062500 0.39062500 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35937500 0.35937500 0.35937500 1.0 0.34375000 0.34375000 0.34375000 1.0 0.32812500 0.32812500 0.32812500 1.0 0.31250000 0.31250000 0.31250000 1.0 0.29687500 0.29687500 0.29687500 1.0 0.28125000 0.28125000 0.28125000 1.0 0.26562500 0.26562500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.23437500 0.23437500 1.0 0.21875000 0.21875000 0.21875000 1.0 0.20312500 0.20312500 0.20312500 1.0 0.18750000 0.18750000 0.18750000 1.0 0.17187500 0.17187500 0.17187500 1.0 0.15625000 0.15625000 0.15625000 1.0 0.14062500 0.14062500 0.14062500 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10937500 0.10937500 0.10937500 1.0 0.09375000 0.09375000 0.09375000 1.0 0.07812500 0.07812500 0.07812500 1.0 0.06250000 0.06250000 0.06250000 1.0 0.04687500 0.04687500 0.04687500 1.0 0.03125000 0.03125000 0.03125000 1.0 0.01562500 0.01562500 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00805519 0.00000000 -0.00805519 1.0 0.01611037 0.00000000 -0.01611037 1.0 0.02416556 -0.00000000 -0.02416556 1.0 0.03222075 0.00000000 -0.03222075 1.0 0.04027594 -0.00000000 -0.04027594 1.0 0.04833112 -0.00000000 -0.04833112 1.0 0.05638631 0.00000000 -0.05638631 1.0 0.06444150 0.00000000 -0.06444150 1.0 0.07249669 0.00000000 -0.07249669 1.0 0.08055187 -0.00000000 -0.08055187 1.0 0.08860706 0.00000000 -0.08860706 1.0 0.09666225 -0.00000000 -0.09666225 1.0 0.10471744 0.00000000 -0.10471744 1.0 0.11277262 0.00000000 -0.11277262 1.0 0.12082781 0.00000000 -0.12082781 1.0 0.12888300 0.00000000 -0.12888300 1.0 0.13693818 0.00000000 -0.13693818 1.0 0.14499337 0.00000000 -0.14499337 1.0 0.15304856 0.00000000 -0.15304856 1.0 0.16110375 -0.00000000 -0.16110375 1.0 0.16915893 0.00000000 -0.16915893 1.0 0.17721412 0.00000000 -0.17721412 1.0 0.18526931 0.00000000 -0.18526931 1.0 0.19332450 -0.00000000 -0.19332450 1.0 0.20137968 0.00000000 -0.20137968 1.0 0.20943487 0.00000000 -0.20943487 1.0 0.21749006 0.00000000 -0.21749006 1.0 0.22554525 0.00000000 -0.22554525 1.0 0.23360043 0.00000000 -0.23360043 1.0 0.24165562 0.00000000 -0.24165562 1.0 0.24971081 0.00000000 -0.24971081 1.0 0.25776599 0.00000000 -0.25776599 1.0 0.26582118 0.00000000 -0.26582118 1.0 0.27387637 0.00000000 -0.27387637 1.0 0.28193156 -0.00000000 -0.28193156 1.0 0.28998674 0.00000000 -0.28998674 1.0 0.29804193 0.00000000 -0.29804193 1.0 0.30609712 0.00000000 -0.30609712 1.0 0.31415231 0.00000000 -0.31415231 1.0 0.32220749 -0.00000000 -0.32220749 1.0 0.33026268 0.00000000 -0.33026268 1.0 0.33831787 0.00000000 -0.33831787 1.0 0.34637306 0.00000000 -0.34637306 1.0 0.35442824 0.00000000 -0.35442824 1.0 0.36248343 0.00000000 -0.36248343 1.0 0.63751657 0.36248343 0.00000000 1.0 0.62942736 0.37057264 0.00000000 1.0 0.62133815 0.37866185 0.00000000 1.0 0.61324894 0.38675106 0.00000000 1.0 0.60515973 0.39484027 0.00000000 1.0 0.59707052 0.40292948 0.00000000 1.0 0.58898131 0.41101869 0.00000000 1.0 0.58089210 0.41910790 0.00000000 1.0 0.57280289 0.42719711 0.00000000 1.0 0.56471368 0.43528632 0.00000000 1.0 0.55662447 0.44337553 0.00000000 1.0 0.54853526 0.45146474 0.00000000 1.0 0.54044605 0.45955395 0.00000000 1.0 0.53235684 0.46764316 0.00000000 1.0 0.52426763 0.47573237 0.00000000 1.0 0.51617842 0.48382158 0.00000000 1.0 0.50808921 0.49191079 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51057820 0.51057820 0.01730514 1.0 0.52115640 0.52115640 0.03461029 1.0 0.53173459 0.53173459 0.05191543 1.0 0.54231279 0.54231279 0.06922057 1.0 0.55289099 0.55289099 0.08652572 1.0 0.56346919 0.56346919 0.10383086 1.0 0.57404738 0.57404738 0.12113600 1.0 0.58462558 0.58462558 0.13844114 1.0 0.59520378 0.59520378 0.15574629 1.0 0.60578198 0.60578198 0.17305143 1.0 0.61636017 0.61636017 0.19035657 1.0 0.62693837 0.62693837 0.20766172 1.0 0.63751657 0.63751657 0.22496686 1.0 0.63751657 0.63751657 0.22496686 1.0 0.63293268 0.63293268 0.23413463 1.0 0.62834880 0.62834880 0.24330240 1.0 0.62376491 0.62376491 0.25247017 1.0 0.61918103 0.61918103 0.26163795 1.0 0.61459714 0.61459714 0.27080572 1.0 0.61001326 0.61001326 0.27997349 1.0 0.60542937 0.60542937 0.28914126 1.0 0.60084548 0.60084548 0.29830903 1.0 0.59626160 0.59626160 0.30747680 1.0 0.59167771 0.59167771 0.31664457 1.0 0.58709383 0.58709383 0.32581234 1.0 0.58250994 0.58250994 0.33498012 1.0 0.57792606 0.57792606 0.34414789 1.0 0.57334217 0.57334217 0.35331566 1.0 0.56875828 0.56875828 0.36248343 1.0 0.56417440 0.56417440 0.37165120 1.0 0.55959051 0.55959051 0.38081897 1.0 0.55500663 0.55500663 0.38998674 1.0 0.55042274 0.55042274 0.39915452 1.0 0.54583886 0.54583886 0.40832229 1.0 0.54125497 0.54125497 0.41749006 1.0 0.53667109 0.53667109 0.42665783 1.0 0.53208720 0.53208720 0.43582560 1.0 0.52750331 0.52750331 0.44499337 1.0 0.52291943 0.52291943 0.45416114 1.0 0.51833554 0.51833554 0.46332891 1.0 0.51375166 0.51375166 0.47249669 1.0 0.50916777 0.50916777 0.48166446 1.0 0.50458389 0.50458389 0.49083223 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51250151 0.01647652 0.01647652 1.0 0.52500301 0.03295304 0.03295304 1.0 0.53750452 0.04942956 0.04942956 1.0 0.55000603 0.06590608 0.06590608 1.0 0.56250753 0.08238260 0.08238260 1.0 0.57500904 0.09885912 0.09885912 1.0 0.58751054 0.11533564 0.11533564 1.0 0.60001205 0.13181216 0.13181216 1.0 0.61251356 0.14828868 0.14828868 1.0 0.62501506 0.16476520 0.16476520 1.0 0.63751657 0.18124172 0.18124172 1.0 0.65001808 0.19771823 0.19771823 1.0 0.66251958 0.21419475 0.21419475 1.0 0.67502109 0.23067127 0.23067127 1.0 0.68752260 0.24714779 0.24714779 1.0 0.70002410 0.26362431 0.26362431 1.0 0.71252561 0.28010083 0.28010083 1.0 0.72502711 0.29657735 0.29657735 1.0 0.73752862 0.31305387 0.31305387 1.0 0.75003013 0.32953039 0.32953039 1.0 0.76253163 0.34600691 0.34600691 1.0 0.77503314 0.36248343 0.36248343 1.0