! Pwscf input file created with pymatgen.py ! Compound: Cd(GaS2)2 &control calculation = 'bands' prefix = 'CdxGaS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1421770407022738 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6265522034894722 celldm(5) = -0.6265522034894722 celldm(6) = 0.2531044069789442 nat = 7 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 639.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01219512 1.0 -0.00000000 0.00000000 0.02439024 1.0 -0.00000000 0.00000000 0.03658537 1.0 -0.00000000 0.00000000 0.04878049 1.0 0.00000000 -0.00000000 0.06097561 1.0 -0.00000000 0.00000000 0.07317073 1.0 0.00000000 -0.00000000 0.08536585 1.0 -0.00000000 0.00000000 0.09756098 1.0 0.00000000 -0.00000000 0.10975610 1.0 0.00000000 -0.00000000 0.12195122 1.0 -0.00000000 0.00000000 0.13414634 1.0 -0.00000000 0.00000000 0.14634146 1.0 0.00000000 -0.00000000 0.15853659 1.0 0.00000000 -0.00000000 0.17073171 1.0 0.00000000 -0.00000000 0.18292683 1.0 -0.00000000 0.00000000 0.19512195 1.0 -0.00000000 0.00000000 0.20731707 1.0 0.00000000 -0.00000000 0.21951220 1.0 0.00000000 -0.00000000 0.23170732 1.0 0.00000000 -0.00000000 0.24390244 1.0 -0.00000000 0.00000000 0.25609756 1.0 -0.00000000 0.00000000 0.26829268 1.0 -0.00000000 0.00000000 0.28048780 1.0 -0.00000000 0.00000000 0.29268293 1.0 -0.00000000 0.00000000 0.30487805 1.0 0.00000000 -0.00000000 0.31707317 1.0 0.00000000 -0.00000000 0.32926829 1.0 0.00000000 -0.00000000 0.34146341 1.0 0.00000000 -0.00000000 0.35365854 1.0 0.00000000 -0.00000000 0.36585366 1.0 0.00000000 0.00000000 0.37804878 1.0 -0.00000000 0.00000000 0.39024390 1.0 -0.00000000 0.00000000 0.40243902 1.0 -0.00000000 0.00000000 0.41463415 1.0 -0.00000000 0.00000000 0.42682927 1.0 0.00000000 -0.00000000 0.43902439 1.0 0.00000000 -0.00000000 0.45121951 1.0 0.00000000 -0.00000000 0.46341463 1.0 0.00000000 -0.00000000 0.47560976 1.0 0.00000000 -0.00000000 0.48780488 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01241742 0.01241742 0.50000000 1.0 -0.02483484 0.02483484 0.50000000 1.0 -0.03725226 0.03725226 0.50000000 1.0 -0.04966968 0.04966968 0.50000000 1.0 -0.06208710 0.06208710 0.50000000 1.0 -0.07450453 0.07450453 0.50000000 1.0 -0.08692195 0.08692195 0.50000000 1.0 -0.09933937 0.09933937 0.50000000 1.0 -0.11175679 0.11175679 0.50000000 1.0 -0.12417421 0.12417421 0.50000000 1.0 -0.13659163 0.13659163 0.50000000 1.0 -0.14900905 0.14900905 0.50000000 1.0 -0.14900905 0.14900905 0.50000000 1.0 -0.15778382 0.15778382 0.49122523 1.0 -0.16655860 0.16655860 0.48245045 1.0 -0.17533337 0.17533337 0.47367568 1.0 -0.18410815 0.18410815 0.46490091 1.0 -0.19288292 0.19288292 0.45612613 1.0 -0.20165769 0.20165769 0.44735136 1.0 -0.21043247 0.21043247 0.43857658 1.0 -0.21920724 0.21920724 0.42980181 1.0 -0.22798201 0.22798201 0.42102704 1.0 -0.23675679 0.23675679 0.41225226 1.0 -0.24553156 0.24553156 0.40347749 1.0 -0.25430634 0.25430634 0.39470272 1.0 -0.26308111 0.26308111 0.38592794 1.0 -0.27185588 0.27185588 0.37715317 1.0 -0.28063066 0.28063066 0.36837839 1.0 -0.28940543 0.28940543 0.35960362 1.0 -0.29818020 0.29818020 0.35082885 1.0 -0.30695498 0.30695498 0.34205407 1.0 -0.31572975 0.31572975 0.33327930 1.0 -0.32450453 0.32450453 0.32450453 1.0 -0.32450453 0.32450453 0.32450453 1.0 -0.31573413 0.31573413 0.31573413 1.0 -0.30696374 0.30696374 0.30696374 1.0 -0.29819335 0.29819335 0.29819335 1.0 -0.28942296 0.28942296 0.28942296 1.0 -0.28065256 0.28065256 0.28065256 1.0 -0.27188217 0.27188217 0.27188217 1.0 -0.26311178 0.26311178 0.26311178 1.0 -0.25434138 0.25434138 0.25434138 1.0 -0.24557099 0.24557099 0.24557099 1.0 -0.23680060 0.23680060 0.23680060 1.0 -0.22803021 0.22803021 0.22803021 1.0 -0.21925981 0.21925981 0.21925981 1.0 -0.21048942 0.21048942 0.21048942 1.0 -0.20171903 0.20171903 0.20171903 1.0 -0.19294864 0.19294864 0.19294864 1.0 -0.18417824 0.18417824 0.18417824 1.0 -0.17540785 0.17540785 0.17540785 1.0 -0.16663746 0.16663746 0.16663746 1.0 -0.15786707 0.15786707 0.15786707 1.0 -0.14909667 0.14909667 0.14909667 1.0 -0.14032628 0.14032628 0.14032628 1.0 -0.13155589 0.13155589 0.13155589 1.0 -0.12278550 0.12278550 0.12278550 1.0 -0.11401510 0.11401510 0.11401510 1.0 -0.10524471 0.10524471 0.10524471 1.0 -0.09647432 0.09647432 0.09647432 1.0 -0.08770393 0.08770393 0.08770393 1.0 -0.07893353 0.07893353 0.07893353 1.0 -0.07016314 0.07016314 0.07016314 1.0 -0.06139275 0.06139275 0.06139275 1.0 -0.05262236 0.05262236 0.05262236 1.0 -0.04385196 0.04385196 0.04385196 1.0 -0.03508157 0.03508157 0.03508157 1.0 -0.02631118 0.02631118 0.02631118 1.0 -0.01754079 0.01754079 0.01754079 1.0 -0.00877039 0.00877039 0.00877039 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.01612903 1.0 0.03225806 0.03225806 -0.03225806 1.0 0.04838710 0.04838710 -0.04838710 1.0 0.06451613 0.06451613 -0.06451613 1.0 0.08064516 0.08064516 -0.08064516 1.0 0.09677419 0.09677419 -0.09677419 1.0 0.11290323 0.11290323 -0.11290323 1.0 0.12903226 0.12903226 -0.12903226 1.0 0.14516129 0.14516129 -0.14516129 1.0 0.16129032 0.16129032 -0.16129032 1.0 0.17741935 0.17741935 -0.17741935 1.0 0.19354839 0.19354839 -0.19354839 1.0 0.20967742 0.20967742 -0.20967742 1.0 0.22580645 0.22580645 -0.22580645 1.0 0.24193548 0.24193548 -0.24193548 1.0 0.25806452 0.25806452 -0.25806452 1.0 0.27419355 0.27419355 -0.27419355 1.0 0.29032258 0.29032258 -0.29032258 1.0 0.30645161 0.30645161 -0.30645161 1.0 0.32258065 0.32258065 -0.32258065 1.0 0.33870968 0.33870968 -0.33870968 1.0 0.35483871 0.35483871 -0.35483871 1.0 0.37096774 0.37096774 -0.37096774 1.0 0.38709677 0.38709677 -0.38709677 1.0 0.40322581 0.40322581 -0.40322581 1.0 0.41935484 0.41935484 -0.41935484 1.0 0.43548387 0.43548387 -0.43548387 1.0 0.45161290 0.45161290 -0.45161290 1.0 0.46774194 0.46774194 -0.46774194 1.0 0.48387097 0.48387097 -0.48387097 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49122523 0.50877477 -0.49122523 1.0 0.48245045 0.51754955 -0.48245045 1.0 0.47367568 0.52632432 -0.47367568 1.0 0.46490091 0.53509909 -0.46490091 1.0 0.45612613 0.54387387 -0.45612613 1.0 0.44735136 0.55264864 -0.44735136 1.0 0.43857658 0.56142342 -0.43857658 1.0 0.42980181 0.57019819 -0.42980181 1.0 0.42102704 0.57897296 -0.42102704 1.0 0.41225226 0.58774774 -0.41225226 1.0 0.40347749 0.59652251 -0.40347749 1.0 0.39470272 0.60529728 -0.39470272 1.0 0.38592794 0.61407206 -0.38592794 1.0 0.37715317 0.62284683 -0.37715317 1.0 0.36837839 0.63162161 -0.36837839 1.0 0.35960362 0.64039638 -0.35960362 1.0 0.35082885 0.64917115 -0.35082885 1.0 0.34205407 0.65794593 -0.34205407 1.0 0.33327930 0.66672070 -0.33327930 1.0 0.32450453 0.67549547 -0.32450453 1.0 0.32450453 0.67549547 -0.32450453 1.0 0.30647650 0.66574573 -0.30647650 1.0 0.28844847 0.65599598 -0.28844847 1.0 0.27042044 0.64624623 -0.27042044 1.0 0.25239241 0.63649648 -0.25239241 1.0 0.23436438 0.62674673 -0.23436438 1.0 0.21633635 0.61699698 -0.21633635 1.0 0.19830832 0.60724723 -0.19830832 1.0 0.18028029 0.59749749 -0.18028029 1.0 0.16225226 0.58774774 -0.16225226 1.0 0.14422423 0.57799799 -0.14422423 1.0 0.12619620 0.56824824 -0.12619620 1.0 0.10816818 0.55849849 -0.10816818 1.0 0.09014015 0.54874874 -0.09014015 1.0 0.07211212 0.53899899 -0.07211212 1.0 0.05408409 0.52924925 -0.05408409 1.0 0.03605606 0.51949950 -0.03605606 1.0 0.01802803 0.50974975 -0.01802803 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00862069 0.49137931 0.00862069 1.0 0.01724138 0.48275862 0.01724138 1.0 0.02586207 0.47413793 0.02586207 1.0 0.03448276 0.46551724 0.03448276 1.0 0.04310345 0.45689655 0.04310345 1.0 0.05172414 0.44827586 0.05172414 1.0 0.06034483 0.43965517 0.06034483 1.0 0.06896552 0.43103448 0.06896552 1.0 0.07758621 0.42241379 0.07758621 1.0 0.08620690 0.41379310 0.08620690 1.0 0.09482759 0.40517241 0.09482759 1.0 0.10344828 0.39655172 0.10344828 1.0 0.11206897 0.38793103 0.11206897 1.0 0.12068966 0.37931034 0.12068966 1.0 0.12931034 0.37068966 0.12931034 1.0 0.13793103 0.36206897 0.13793103 1.0 0.14655172 0.35344828 0.14655172 1.0 0.15517241 0.34482759 0.15517241 1.0 0.16379310 0.33620690 0.16379310 1.0 0.17241379 0.32758621 0.17241379 1.0 0.18103448 0.31896552 0.18103448 1.0 0.18965517 0.31034483 0.18965517 1.0 0.19827586 0.30172414 0.19827586 1.0 0.20689655 0.29310345 0.20689655 1.0 0.21551724 0.28448276 0.21551724 1.0 0.22413793 0.27586207 0.22413793 1.0 0.23275862 0.26724138 0.23275862 1.0 0.24137931 0.25862069 0.24137931 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26250000 0.26250000 0.23004955 1.0 0.27500000 0.27500000 0.21009909 1.0 0.28750000 0.28750000 0.19014864 1.0 0.30000000 0.30000000 0.17019819 1.0 0.31250000 0.31250000 0.15024774 1.0 0.32500000 0.32500000 0.13029728 1.0 0.33750000 0.33750000 0.11034683 1.0 0.35000000 0.35000000 0.09039638 1.0 0.36250000 0.36250000 0.07044593 1.0 0.37500000 0.37500000 0.05049547 1.0 0.38750000 0.38750000 0.03054502 1.0 0.40000000 0.40000000 0.01059457 1.0 0.41250000 0.41250000 -0.00935588 1.0 0.42500000 0.42500000 -0.02930634 1.0 0.43750000 0.43750000 -0.04925679 1.0 0.45000000 0.45000000 -0.06920724 1.0 0.46250000 0.46250000 -0.08915769 1.0 0.47500000 0.47500000 -0.10910815 1.0 0.48750000 0.48750000 -0.12905860 1.0 0.50000000 0.50000000 -0.14900905 1.0 0.50000000 0.50000000 -0.14900905 1.0 0.50000000 0.50000000 -0.16111219 1.0 0.50000000 0.50000000 -0.17321532 1.0 0.50000000 0.50000000 -0.18531846 1.0 0.50000000 0.50000000 -0.19742160 1.0 0.50000000 0.50000000 -0.20952473 1.0 0.50000000 0.50000000 -0.22162787 1.0 0.50000000 0.50000000 -0.23373100 1.0 0.50000000 0.50000000 -0.24583414 1.0 0.50000000 0.50000000 -0.25793728 1.0 0.50000000 0.50000000 -0.27004041 1.0 0.50000000 0.50000000 -0.28214355 1.0 0.50000000 0.50000000 -0.29424668 1.0 0.50000000 0.50000000 -0.30634982 1.0 0.50000000 0.50000000 -0.31845296 1.0 0.50000000 0.50000000 -0.33055609 1.0 0.50000000 0.50000000 -0.34265923 1.0 0.50000000 0.50000000 -0.35476237 1.0 0.50000000 0.50000000 -0.36686550 1.0 0.50000000 0.50000000 -0.37896864 1.0 0.50000000 0.50000000 -0.39107177 1.0 0.50000000 0.50000000 -0.40317491 1.0 0.50000000 0.50000000 -0.41527805 1.0 0.50000000 0.50000000 -0.42738118 1.0 0.50000000 0.50000000 -0.43948432 1.0 0.50000000 0.50000000 -0.45158746 1.0 0.50000000 0.50000000 -0.46369059 1.0 0.50000000 0.50000000 -0.47579373 1.0 0.50000000 0.50000000 -0.48789686 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0