! Pwscf input file created with ciftopw.py ! Compound: CdCl2 &control calculation = 'bands' prefix = 'CdCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7730434658287937 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8090535272763500 celldm(5) = 0.8090535272763500 celldm(6) = 0.8090535272763500 nat = 3 ntyp = 2 ecutwfc = 46.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05208333 -0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07291667 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10416667 -0.00000000 0.00000000 1.0 0.11458333 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13541667 0.00000000 -0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17708333 -0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.19791667 0.00000000 0.00000000 1.0 0.20833333 -0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.22916667 0.00000000 0.00000000 1.0 0.23958333 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26041667 0.00000000 -0.00000000 1.0 0.27083333 0.00000000 -0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30208333 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32291667 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34375000 -0.00000000 0.00000000 1.0 0.35416667 -0.00000000 0.00000000 1.0 0.36458333 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38541667 0.00000000 -0.00000000 1.0 0.39583333 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.41666667 -0.00000000 0.00000000 1.0 0.42708333 -0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.44791667 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.46875000 -0.00000000 0.00000000 1.0 0.47916667 -0.00000000 0.00000000 1.0 0.48958333 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00596805 -0.00596805 1.0 0.50000000 0.01193610 -0.01193610 1.0 0.50000000 0.01790416 -0.01790416 1.0 0.50000000 0.02387221 -0.02387221 1.0 0.50000000 0.02984026 -0.02984026 1.0 0.50000000 0.03580831 -0.03580831 1.0 0.50000000 0.04177637 -0.04177637 1.0 0.50000000 0.04774442 -0.04774442 1.0 0.50000000 0.05371247 -0.05371247 1.0 0.50000000 0.05968052 -0.05968052 1.0 0.50000000 0.06564858 -0.06564858 1.0 0.50000000 0.07161663 -0.07161663 1.0 0.50000000 0.07758468 -0.07758468 1.0 0.50000000 0.08355273 -0.08355273 1.0 0.50000000 0.08952079 -0.08952079 1.0 0.50000000 0.09548884 -0.09548884 1.0 0.50000000 0.10145689 -0.10145689 1.0 0.50000000 0.10742494 -0.10742494 1.0 0.50000000 0.11339299 -0.11339299 1.0 0.50000000 0.11936105 -0.11936105 1.0 0.50000000 0.12532910 -0.12532910 1.0 0.50000000 0.13129715 -0.13129715 1.0 0.50000000 0.13726520 -0.13726520 1.0 0.50000000 0.14323326 -0.14323326 1.0 0.50000000 0.14920131 -0.14920131 1.0 0.50000000 0.15516936 -0.15516936 1.0 0.50000000 0.16113741 -0.16113741 1.0 0.50000000 0.16710547 -0.16710547 1.0 0.50000000 0.17307352 -0.17307352 1.0 0.50000000 0.17904157 -0.17904157 1.0 0.50000000 0.18500962 -0.18500962 1.0 0.50000000 0.19097768 -0.19097768 1.0 0.80902232 0.50000000 0.19097768 1.0 0.80296306 0.50000000 0.19703694 1.0 0.79690380 0.50000000 0.20309620 1.0 0.79084454 0.50000000 0.20915546 1.0 0.78478528 0.50000000 0.21521472 1.0 0.77872602 0.50000000 0.22127398 1.0 0.77266676 0.50000000 0.22733324 1.0 0.76660750 0.50000000 0.23339250 1.0 0.76054823 0.50000000 0.23945177 1.0 0.75448897 0.50000000 0.24551103 1.0 0.74842971 0.50000000 0.25157029 1.0 0.74237045 0.50000000 0.25762955 1.0 0.73631119 0.50000000 0.26368881 1.0 0.73025193 0.50000000 0.26974807 1.0 0.72419267 0.50000000 0.27580733 1.0 0.71813341 0.50000000 0.28186659 1.0 0.71207414 0.50000000 0.28792586 1.0 0.70601488 0.50000000 0.29398512 1.0 0.69995562 0.50000000 0.30004438 1.0 0.69389636 0.50000000 0.30610364 1.0 0.68783710 0.50000000 0.31216290 1.0 0.68177784 0.50000000 0.31822216 1.0 0.67571858 0.50000000 0.32428142 1.0 0.66965932 0.50000000 0.33034068 1.0 0.66360005 0.50000000 0.33639995 1.0 0.65754079 0.50000000 0.34245921 1.0 0.65148153 0.50000000 0.34851847 1.0 0.64542227 0.50000000 0.35457773 1.0 0.63936301 0.50000000 0.36063699 1.0 0.63330375 0.50000000 0.36669625 1.0 0.62724449 0.50000000 0.37275551 1.0 0.62118523 0.50000000 0.37881477 1.0 0.61512596 0.50000000 0.38487404 1.0 0.60906670 0.50000000 0.39093330 1.0 0.60300744 0.50000000 0.39699256 1.0 0.59694818 0.50000000 0.40305182 1.0 0.59088892 0.50000000 0.40911108 1.0 0.58482966 0.50000000 0.41517034 1.0 0.57877040 0.50000000 0.42122960 1.0 0.57271114 0.50000000 0.42728886 1.0 0.56665187 0.50000000 0.43334813 1.0 0.56059261 0.50000000 0.43940739 1.0 0.55453335 0.50000000 0.44546665 1.0 0.54847409 0.50000000 0.45152591 1.0 0.54241483 0.50000000 0.45758517 1.0 0.53635557 0.50000000 0.46364443 1.0 0.53029631 0.50000000 0.46970369 1.0 0.52423705 0.50000000 0.47576295 1.0 0.51817778 0.50000000 0.48182222 1.0 0.51211852 0.50000000 0.48788148 1.0 0.50605926 0.50000000 0.49394074 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48148148 0.48148148 0.48148148 1.0 0.46296296 0.46296296 0.46296296 1.0 0.44444444 0.44444444 0.44444444 1.0 0.42592593 0.42592593 0.42592593 1.0 0.40740741 0.40740741 0.40740741 1.0 0.38888889 0.38888889 0.38888889 1.0 0.37037037 0.37037037 0.37037037 1.0 0.35185185 0.35185185 0.35185185 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31481481 0.31481481 0.31481481 1.0 0.29629630 0.29629630 0.29629630 1.0 0.27777778 0.27777778 0.27777778 1.0 0.25925926 0.25925926 0.25925926 1.0 0.24074074 0.24074074 0.24074074 1.0 0.22222222 0.22222222 0.22222222 1.0 0.20370370 0.20370370 0.20370370 1.0 0.18518519 0.18518519 0.18518519 1.0 0.16666667 0.16666667 0.16666667 1.0 0.14814815 0.14814815 0.14814815 1.0 0.12962963 0.12962963 0.12962963 1.0 0.11111111 0.11111111 0.11111111 1.0 0.09259259 0.09259259 0.09259259 1.0 0.07407407 0.07407407 0.07407407 1.0 0.05555556 0.05555556 0.05555556 1.0 0.03703704 0.03703704 0.03703704 1.0 0.01851852 0.01851852 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00606121 -0.00000000 -0.00606121 1.0 0.01212242 -0.00000000 -0.01212242 1.0 0.01818362 0.00000000 -0.01818362 1.0 0.02424483 -0.00000000 -0.02424483 1.0 0.03030604 -0.00000000 -0.03030604 1.0 0.03636725 0.00000000 -0.03636725 1.0 0.04242845 -0.00000000 -0.04242845 1.0 0.04848966 -0.00000000 -0.04848966 1.0 0.05455087 -0.00000000 -0.05455087 1.0 0.06061208 -0.00000000 -0.06061208 1.0 0.06667328 -0.00000000 -0.06667328 1.0 0.07273449 0.00000000 -0.07273449 1.0 0.07879570 0.00000000 -0.07879570 1.0 0.08485691 -0.00000000 -0.08485691 1.0 0.09091812 0.00000000 -0.09091812 1.0 0.09697932 -0.00000000 -0.09697932 1.0 0.10304053 -0.00000000 -0.10304053 1.0 0.10910174 -0.00000000 -0.10910174 1.0 0.11516295 -0.00000000 -0.11516295 1.0 0.12122415 -0.00000000 -0.12122415 1.0 0.12728536 -0.00000000 -0.12728536 1.0 0.13334657 -0.00000000 -0.13334657 1.0 0.13940778 -0.00000000 -0.13940778 1.0 0.14546898 0.00000000 -0.14546898 1.0 0.15153019 0.00000000 -0.15153019 1.0 0.15759140 0.00000000 -0.15759140 1.0 0.16365261 0.00000000 -0.16365261 1.0 0.16971382 -0.00000000 -0.16971382 1.0 0.17577502 -0.00000000 -0.17577502 1.0 0.18183623 0.00000000 -0.18183623 1.0 0.18789744 -0.00000000 -0.18789744 1.0 0.19395865 -0.00000000 -0.19395865 1.0 0.20001985 -0.00000000 -0.20001985 1.0 0.20608106 -0.00000000 -0.20608106 1.0 0.21214227 0.00000000 -0.21214227 1.0 0.21820348 -0.00000000 -0.21820348 1.0 0.22426468 -0.00000000 -0.22426468 1.0 0.23032589 -0.00000000 -0.23032589 1.0 0.23638710 -0.00000000 -0.23638710 1.0 0.24244831 -0.00000000 -0.24244831 1.0 0.24850951 -0.00000000 -0.24850951 1.0 0.25457072 -0.00000000 -0.25457072 1.0 0.26063193 -0.00000000 -0.26063193 1.0 0.26669314 -0.00000000 -0.26669314 1.0 0.27275435 -0.00000000 -0.27275435 1.0 0.27881555 -0.00000000 -0.27881555 1.0 0.28487676 -0.00000000 -0.28487676 1.0 0.29093797 0.00000000 -0.29093797 1.0 0.29699918 -0.00000000 -0.29699918 1.0 0.30306038 0.00000000 -0.30306038 1.0 0.30912159 0.00000000 -0.30912159 1.0 0.31518280 0.00000000 -0.31518280 1.0 0.32124401 0.00000000 -0.32124401 1.0 0.32730521 0.00000000 -0.32730521 1.0 0.33336642 0.00000000 -0.33336642 1.0 0.33942763 -0.00000000 -0.33942763 1.0 0.34548884 0.00000000 -0.34548884 1.0 0.65451116 0.34548884 0.00000000 1.0 0.64856843 0.35143157 0.00000000 1.0 0.64262569 0.35737431 0.00000000 1.0 0.63668295 0.36331705 0.00000000 1.0 0.63074021 0.36925979 0.00000000 1.0 0.62479748 0.37520252 0.00000000 1.0 0.61885474 0.38114526 0.00000000 1.0 0.61291200 0.38708800 0.00000000 1.0 0.60696927 0.39303073 0.00000000 1.0 0.60102653 0.39897347 0.00000000 1.0 0.59508379 0.40491621 0.00000000 1.0 0.58914106 0.41085894 0.00000000 1.0 0.58319832 0.41680168 0.00000000 1.0 0.57725558 0.42274442 -0.00000000 1.0 0.57131284 0.42868716 -0.00000000 1.0 0.56537011 0.43462989 -0.00000000 1.0 0.55942737 0.44057263 -0.00000000 1.0 0.55348463 0.44651537 -0.00000000 1.0 0.54754190 0.45245810 -0.00000000 1.0 0.54159916 0.45840084 -0.00000000 1.0 0.53565642 0.46434358 -0.00000000 1.0 0.52971369 0.47028631 -0.00000000 1.0 0.52377095 0.47622905 -0.00000000 1.0 0.51782821 0.48217179 -0.00000000 1.0 0.51188547 0.48811453 -0.00000000 1.0 0.50594274 0.49405726 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51545112 0.51545112 0.01909777 1.0 0.53090223 0.53090223 0.03819554 1.0 0.54635335 0.54635335 0.05729330 1.0 0.56180446 0.56180446 0.07639107 1.0 0.57725558 0.57725558 0.09548884 1.0 0.59270670 0.59270670 0.11458661 1.0 0.60815781 0.60815781 0.13368437 1.0 0.62360893 0.62360893 0.15278214 1.0 0.63906005 0.63906005 0.17187991 1.0 0.65451116 0.65451116 0.19097768 1.0 0.65451116 0.65451116 0.19097768 1.0 0.65099954 0.65099954 0.19800091 1.0 0.64748793 0.64748793 0.20502414 1.0 0.64397631 0.64397631 0.21204738 1.0 0.64046469 0.64046469 0.21907061 1.0 0.63695308 0.63695308 0.22609385 1.0 0.63344146 0.63344146 0.23311708 1.0 0.62992984 0.62992984 0.24014032 1.0 0.62641822 0.62641822 0.24716355 1.0 0.62290661 0.62290661 0.25418679 1.0 0.61939499 0.61939499 0.26121002 1.0 0.61588337 0.61588337 0.26823326 1.0 0.61237175 0.61237175 0.27525649 1.0 0.60886014 0.60886014 0.28227973 1.0 0.60534852 0.60534852 0.28930296 1.0 0.60183690 0.60183690 0.29632620 1.0 0.59832529 0.59832529 0.30334943 1.0 0.59481367 0.59481367 0.31037266 1.0 0.59130205 0.59130205 0.31739590 1.0 0.58779043 0.58779043 0.32441913 1.0 0.58427882 0.58427882 0.33144237 1.0 0.58076720 0.58076720 0.33846560 1.0 0.57725558 0.57725558 0.34548884 1.0 0.57374396 0.57374396 0.35251207 1.0 0.57023235 0.57023235 0.35953531 1.0 0.56672073 0.56672073 0.36655854 1.0 0.56320911 0.56320911 0.37358178 1.0 0.55969749 0.55969749 0.38060501 1.0 0.55618588 0.55618588 0.38762825 1.0 0.55267426 0.55267426 0.39465148 1.0 0.54916264 0.54916264 0.40167471 1.0 0.54565103 0.54565103 0.40869795 1.0 0.54213941 0.54213941 0.41572118 1.0 0.53862779 0.53862779 0.42274442 1.0 0.53511617 0.53511617 0.42976765 1.0 0.53160456 0.53160456 0.43679089 1.0 0.52809294 0.52809294 0.44381412 1.0 0.52458132 0.52458132 0.45083736 1.0 0.52106970 0.52106970 0.45786059 1.0 0.51755809 0.51755809 0.46488383 1.0 0.51404647 0.51404647 0.47190706 1.0 0.51053485 0.51053485 0.47893030 1.0 0.50702323 0.50702323 0.48595353 1.0 0.50351162 0.50351162 0.49297677 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51626433 0.01818362 0.01818362 1.0 0.53252867 0.03636725 0.03636725 1.0 0.54879300 0.05455087 0.05455087 1.0 0.56505733 0.07273449 0.07273449 1.0 0.58132166 0.09091812 0.09091812 1.0 0.59758600 0.10910174 0.10910174 1.0 0.61385033 0.12728536 0.12728536 1.0 0.63011466 0.14546898 0.14546898 1.0 0.64637900 0.16365261 0.16365261 1.0 0.66264333 0.18183623 0.18183623 1.0 0.67890766 0.20001985 0.20001985 1.0 0.69517199 0.21820348 0.21820348 1.0 0.71143633 0.23638710 0.23638710 1.0 0.72770066 0.25457072 0.25457072 1.0 0.74396499 0.27275435 0.27275435 1.0 0.76022933 0.29093797 0.29093797 1.0 0.77649366 0.30912159 0.30912159 1.0 0.79275799 0.32730521 0.32730521 1.0 0.80902232 0.34548884 0.34548884 1.0