! Pwscf input file created with ciftopw.py ! Compound: Ca2CdPt2 &control calculation = 'bands' prefix = 'Ca2CdPt2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6839235691069643 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6900444807805023 celldm(5) = -0.4662291002253763 celldm(6) = 0.1562735810058785 nat = 5 ntyp = 3 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 359 0.00000000 0.00000000 0.00000000 1.0 -0.00704480 0.00704480 0.00704480 1.0 -0.01408960 0.01408960 0.01408960 1.0 -0.02113440 0.02113440 0.02113440 1.0 -0.02817920 0.02817920 0.02817920 1.0 -0.03522400 0.03522400 0.03522400 1.0 -0.04226881 0.04226881 0.04226881 1.0 -0.04931361 0.04931361 0.04931361 1.0 -0.05635841 0.05635841 0.05635841 1.0 -0.06340321 0.06340321 0.06340321 1.0 -0.07044801 0.07044801 0.07044801 1.0 -0.07749281 0.07749281 0.07749281 1.0 -0.08453761 0.08453761 0.08453761 1.0 -0.09158241 0.09158241 0.09158241 1.0 -0.09862721 0.09862721 0.09862721 1.0 -0.10567201 0.10567201 0.10567201 1.0 -0.11271682 0.11271682 0.11271682 1.0 -0.11976162 0.11976162 0.11976162 1.0 -0.12680642 0.12680642 0.12680642 1.0 -0.13385122 0.13385122 0.13385122 1.0 -0.14089602 0.14089602 0.14089602 1.0 -0.14794082 0.14794082 0.14794082 1.0 -0.15498562 0.15498562 0.15498562 1.0 -0.16203042 0.16203042 0.16203042 1.0 -0.16907522 0.16907522 0.16907522 1.0 -0.17612002 0.17612002 0.17612002 1.0 -0.18316482 0.18316482 0.18316482 1.0 -0.19020963 0.19020963 0.19020963 1.0 -0.19725443 0.19725443 0.19725443 1.0 -0.20429923 0.20429923 0.20429923 1.0 -0.21134403 0.21134403 0.21134403 1.0 -0.21838883 0.21838883 0.21838883 1.0 -0.22543363 0.22543363 0.22543363 1.0 -0.23247843 0.23247843 0.23247843 1.0 -0.23952323 0.23952323 0.23952323 1.0 -0.24656803 0.24656803 0.24656803 1.0 -0.25361283 0.25361283 0.25361283 1.0 -0.26065764 0.26065764 0.26065764 1.0 -0.26770244 0.26770244 0.26770244 1.0 -0.27474724 0.27474724 0.27474724 1.0 -0.28179204 0.28179204 0.28179204 1.0 -0.28883684 0.28883684 0.28883684 1.0 -0.29588164 0.29588164 0.29588164 1.0 -0.30292644 0.30292644 0.30292644 1.0 -0.30997124 0.30997124 0.30997124 1.0 -0.31701604 0.31701604 0.31701604 1.0 -0.31701604 0.31701604 0.31701604 1.0 -0.30804321 0.30804321 0.32598887 1.0 -0.29907039 0.29907039 0.33496170 1.0 -0.29009756 0.29009756 0.34393453 1.0 -0.28112473 0.28112473 0.35290736 1.0 -0.27215190 0.27215190 0.36188019 1.0 -0.26317907 0.26317907 0.37085301 1.0 -0.25420624 0.25420624 0.37982584 1.0 -0.24523341 0.24523341 0.38879867 1.0 -0.23626059 0.23626059 0.39777150 1.0 -0.22728776 0.22728776 0.40674433 1.0 -0.21831493 0.21831493 0.41571716 1.0 -0.20934210 0.20934210 0.42468999 1.0 -0.20036927 0.20036927 0.43366281 1.0 -0.19139644 0.19139644 0.44263564 1.0 -0.18242361 0.18242361 0.45160847 1.0 -0.18242361 0.18242361 0.45160847 1.0 -0.17102214 0.17102214 0.45463294 1.0 -0.15962066 0.15962066 0.45765741 1.0 -0.14821919 0.14821919 0.46068188 1.0 -0.13681771 0.13681771 0.46370635 1.0 -0.12541623 0.12541623 0.46673082 1.0 -0.11401476 0.11401476 0.46975530 1.0 -0.10261328 0.10261328 0.47277977 1.0 -0.09121181 0.09121181 0.47580424 1.0 -0.07981033 0.07981033 0.47882871 1.0 -0.06840886 0.06840886 0.48185318 1.0 -0.05700738 0.05700738 0.48487765 1.0 -0.04560590 0.04560590 0.48790212 1.0 -0.03420443 0.03420443 0.49092659 1.0 -0.02280295 0.02280295 0.49395106 1.0 -0.01140148 0.01140148 0.49697553 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 0.01315789 0.48684211 1.0 0.02631579 0.02631579 0.47368421 1.0 0.03947368 0.03947368 0.46052632 1.0 0.05263158 0.05263158 0.44736842 1.0 0.06578947 0.06578947 0.43421053 1.0 0.07894737 0.07894737 0.42105263 1.0 0.09210526 0.09210526 0.40789474 1.0 0.10526316 0.10526316 0.39473684 1.0 0.11842105 0.11842105 0.38157895 1.0 0.13157895 0.13157895 0.36842105 1.0 0.14473684 0.14473684 0.35526316 1.0 0.15789474 0.15789474 0.34210526 1.0 0.17105263 0.17105263 0.32894737 1.0 0.18421053 0.18421053 0.31578947 1.0 0.19736842 0.19736842 0.30263158 1.0 0.21052632 0.21052632 0.28947368 1.0 0.22368421 0.22368421 0.27631579 1.0 0.23684211 0.23684211 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24074074 0.25925926 0.24074074 1.0 0.23148148 0.26851852 0.23148148 1.0 0.22222222 0.27777778 0.22222222 1.0 0.21296296 0.28703704 0.21296296 1.0 0.20370370 0.29629630 0.20370370 1.0 0.19444444 0.30555556 0.19444444 1.0 0.18518519 0.31481481 0.18518519 1.0 0.17592593 0.32407407 0.17592593 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15740741 0.34259259 0.15740741 1.0 0.14814815 0.35185185 0.14814815 1.0 0.13888889 0.36111111 0.13888889 1.0 0.12962963 0.37037037 0.12962963 1.0 0.12037037 0.37962963 0.12037037 1.0 0.11111111 0.38888889 0.11111111 1.0 0.10185185 0.39814815 0.10185185 1.0 0.09259259 0.40740741 0.09259259 1.0 0.08333333 0.41666667 0.08333333 1.0 0.07407407 0.42592593 0.07407407 1.0 0.06481481 0.43518519 0.06481481 1.0 0.05555556 0.44444444 0.05555556 1.0 0.04629630 0.45370370 0.04629630 1.0 0.03703704 0.46296296 0.03703704 1.0 0.02777778 0.47222222 0.02777778 1.0 0.01851852 0.48148148 0.01851852 1.0 0.00925926 0.49074074 0.00925926 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.01509600 0.50871352 -0.01509600 1.0 0.03019200 0.51742704 -0.03019200 1.0 0.04528801 0.52614057 -0.04528801 1.0 0.06038401 0.53485409 -0.06038401 1.0 0.07548001 0.54356761 -0.07548001 1.0 0.09057601 0.55228113 -0.09057601 1.0 0.10567201 0.56099465 -0.10567201 1.0 0.12076802 0.56970817 -0.12076802 1.0 0.13586402 0.57842170 -0.13586402 1.0 0.15096002 0.58713522 -0.15096002 1.0 0.16605602 0.59584874 -0.16605602 1.0 0.18115202 0.60456226 -0.18115202 1.0 0.19624803 0.61327578 -0.19624803 1.0 0.21134403 0.62198930 -0.21134403 1.0 0.22644003 0.63070283 -0.22644003 1.0 0.24153603 0.63941635 -0.24153603 1.0 0.25663203 0.64812987 -0.25663203 1.0 0.27172804 0.65684339 -0.27172804 1.0 0.28682404 0.66555691 -0.28682404 1.0 0.30192004 0.67427044 -0.30192004 1.0 0.31701604 0.68298396 -0.31701604 1.0 0.31701604 0.68298396 -0.31701604 1.0 0.32405389 0.67594611 -0.32405389 1.0 0.33109173 0.66890827 -0.33109173 1.0 0.33812958 0.66187042 -0.33812958 1.0 0.34516742 0.65483258 -0.34516742 1.0 0.35220527 0.64779473 -0.35220527 1.0 0.35924311 0.64075689 -0.35924311 1.0 0.36628095 0.63371905 -0.36628095 1.0 0.37331880 0.62668120 -0.37331880 1.0 0.38035664 0.61964336 -0.38035664 1.0 0.38739449 0.61260551 -0.38739449 1.0 0.39443233 0.60556767 -0.39443233 1.0 0.40147018 0.59852982 -0.40147018 1.0 0.40850802 0.59149198 -0.40850802 1.0 0.41554587 0.58445413 -0.41554587 1.0 0.42258371 0.57741629 -0.42258371 1.0 0.42962155 0.57037845 -0.42962155 1.0 0.43665940 0.56334060 -0.43665940 1.0 0.44369724 0.55630276 -0.44369724 1.0 0.45073509 0.54926491 -0.45073509 1.0 0.45777293 0.54222707 -0.45777293 1.0 0.46481078 0.53518922 -0.46481078 1.0 0.47184862 0.52815138 -0.47184862 1.0 0.47888647 0.52111353 -0.47888647 1.0 0.48592431 0.51407569 -0.48592431 1.0 0.49296216 0.50703784 -0.49296216 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 0.00913519 -0.00913519 0.00913519 1.0 0.01827038 -0.01827038 0.01827038 1.0 0.02740557 -0.02740557 0.02740557 1.0 0.03654076 -0.03654076 0.03654076 1.0 0.04567595 -0.04567595 0.04567595 1.0 0.05481114 -0.05481114 0.05481114 1.0 0.06394632 -0.06394632 0.06394632 1.0 0.07308151 -0.07308151 0.07308151 1.0 0.08221670 -0.08221670 0.08221670 1.0 0.09135189 -0.09135189 0.09135189 1.0 0.10048708 -0.10048708 0.10048708 1.0 0.10962227 -0.10962227 0.10962227 1.0 0.11875746 -0.11875746 0.11875746 1.0 0.12789265 -0.12789265 0.12789265 1.0 0.13702784 -0.13702784 0.13702784 1.0 0.14616303 -0.14616303 0.14616303 1.0 0.15529822 -0.15529822 0.15529822 1.0 0.16443341 -0.16443341 0.16443341 1.0 0.17356860 -0.17356860 0.17356860 1.0 0.18270379 -0.18270379 0.18270379 1.0 0.19183897 -0.19183897 0.19183897 1.0 0.20097416 -0.20097416 0.20097416 1.0 0.21010935 -0.21010935 0.21010935 1.0 0.21924454 -0.21924454 0.21924454 1.0 0.22837973 -0.22837973 0.22837973 1.0 0.23751492 -0.23751492 0.23751492 1.0 0.24665011 -0.24665011 0.24665011 1.0 0.25578530 -0.25578530 0.25578530 1.0 0.26492049 -0.26492049 0.26492049 1.0 0.27405568 -0.27405568 0.27405568 1.0 0.28319087 -0.28319087 0.28319087 1.0 0.29232606 -0.29232606 0.29232606 1.0 0.30146125 -0.30146125 0.30146125 1.0 0.31059644 -0.31059644 0.31059644 1.0 0.31973162 -0.31973162 0.31973162 1.0 0.32886681 -0.32886681 0.32886681 1.0 0.33800200 -0.33800200 0.33800200 1.0 0.34713719 -0.34713719 0.34713719 1.0 0.35627238 -0.35627238 0.35627238 1.0 0.36540757 -0.36540757 0.36540757 1.0 0.36540757 -0.36540757 0.36540757 1.0 0.37125942 -0.34952028 0.34952028 1.0 0.37711126 -0.33363300 0.33363300 1.0 0.38296310 -0.31774571 0.31774571 1.0 0.38881495 -0.30185843 0.30185843 1.0 0.39466679 -0.28597114 0.28597114 1.0 0.40051864 -0.27008386 0.27008386 1.0 0.40637048 -0.25419657 0.25419657 1.0 0.41222233 -0.23830929 0.23830929 1.0 0.41807417 -0.22242200 0.22242200 1.0 0.42392602 -0.20653471 0.20653471 1.0 0.42977786 -0.19064743 0.19064743 1.0 0.43562971 -0.17476014 0.17476014 1.0 0.44148155 -0.15887286 0.15887286 1.0 0.44733340 -0.14298557 0.14298557 1.0 0.45318524 -0.12709829 0.12709829 1.0 0.45903709 -0.11121100 0.11121100 1.0 0.46488893 -0.09532371 0.09532371 1.0 0.47074078 -0.07943643 0.07943643 1.0 0.47659262 -0.06354914 0.06354914 1.0 0.48244447 -0.04766186 0.04766186 1.0 0.48829631 -0.03177457 0.03177457 1.0 0.49414816 -0.01588729 0.01588729 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49305556 0.00694444 0.00694444 1.0 0.48611111 0.01388889 0.01388889 1.0 0.47916667 0.02083333 0.02083333 1.0 0.47222222 0.02777778 0.02777778 1.0 0.46527778 0.03472222 0.03472222 1.0 0.45833333 0.04166667 0.04166667 1.0 0.45138889 0.04861111 0.04861111 1.0 0.44444444 0.05555556 0.05555556 1.0 0.43750000 0.06250000 0.06250000 1.0 0.43055556 0.06944444 0.06944444 1.0 0.42361111 0.07638889 0.07638889 1.0 0.41666667 0.08333333 0.08333333 1.0 0.40972222 0.09027778 0.09027778 1.0 0.40277778 0.09722222 0.09722222 1.0 0.39583333 0.10416667 0.10416667 1.0 0.38888889 0.11111111 0.11111111 1.0 0.38194444 0.11805556 0.11805556 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36805556 0.13194444 0.13194444 1.0 0.36111111 0.13888889 0.13888889 1.0 0.35416667 0.14583333 0.14583333 1.0 0.34722222 0.15277778 0.15277778 1.0 0.34027778 0.15972222 0.15972222 1.0 0.33333333 0.16666667 0.16666667 1.0 0.32638889 0.17361111 0.17361111 1.0 0.31944444 0.18055556 0.18055556 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30555556 0.19444444 0.19444444 1.0 0.29861111 0.20138889 0.20138889 1.0 0.29166667 0.20833333 0.20833333 1.0 0.28472222 0.21527778 0.21527778 1.0 0.27777778 0.22222222 0.22222222 1.0 0.27083333 0.22916667 0.22916667 1.0 0.26388889 0.23611111 0.23611111 1.0 0.25694444 0.24305556 0.24305556 1.0 0.25000000 0.25000000 0.25000000 1.0 0.18242361 -0.18242361 0.54839153 1.0 0.18946146 -0.18946146 0.54135368 1.0 0.19649930 -0.19649930 0.53431584 1.0 0.20353715 -0.20353715 0.52727799 1.0 0.21057499 -0.21057499 0.52024015 1.0 0.21761284 -0.21761284 0.51320231 1.0 0.22465068 -0.22465068 0.50616446 1.0 0.23168852 -0.23168852 0.49912662 1.0 0.23872637 -0.23872637 0.49208877 1.0 0.24576421 -0.24576421 0.48505093 1.0 0.25280206 -0.25280206 0.47801308 1.0 0.25983990 -0.25983990 0.47097524 1.0 0.26687775 -0.26687775 0.46393739 1.0 0.27391559 -0.27391559 0.45689955 1.0 0.28095344 -0.28095344 0.44986170 1.0 0.28799128 -0.28799128 0.44282386 1.0 0.29502913 -0.29502913 0.43578602 1.0 0.30206697 -0.30206697 0.42874817 1.0 0.30910481 -0.30910481 0.42171033 1.0 0.31614266 -0.31614266 0.41467248 1.0 0.32318050 -0.32318050 0.40763464 1.0 0.33021835 -0.33021835 0.40059679 1.0 0.33725619 -0.33725619 0.39355895 1.0 0.34429404 -0.34429404 0.38652110 1.0 0.35133188 -0.35133188 0.37948326 1.0 0.35836973 -0.35836973 0.37244542 1.0 0.36540757 -0.36540757 0.36540757 1.0 0.63459243 0.36540757 -0.36540757 1.0 0.62561960 0.37438040 -0.37438040 1.0 0.61664677 0.38335323 -0.38335323 1.0 0.60767394 0.39232606 -0.39232606 1.0 0.59870111 0.40129889 -0.40129889 1.0 0.58972829 0.41027171 -0.41027171 1.0 0.58075546 0.41924454 -0.41924454 1.0 0.57178263 0.42821737 -0.42821737 1.0 0.56280980 0.43719020 -0.43719020 1.0 0.55383697 0.44616303 -0.44616303 1.0 0.54486414 0.45513586 -0.45513586 1.0 0.53589131 0.46410869 -0.46410869 1.0 0.52691849 0.47308151 -0.47308151 1.0 0.51794566 0.48205434 -0.48205434 1.0 0.50897283 0.49102717 -0.49102717 1.0 0.50000000 0.50000000 -0.50000000 1.0