! Pwscf input file created with ciftopw.py ! Compound: Ba3(CrS3)2 &control calculation = 'bands' prefix = 'Ba3xCrS3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2058163438698788 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0785215224387741 celldm(5) = -0.0785215224387741 celldm(6) = -0.0785215224387741 nat = 22 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 215 0.00000000 0.00000000 0.00000000 1.0 0.01404841 -0.01625462 0.01404841 1.0 0.02809682 -0.03250924 0.02809682 1.0 0.04214524 -0.04876385 0.04214524 1.0 0.05619365 -0.06501847 0.05619365 1.0 0.07024206 -0.08127309 0.07024206 1.0 0.08429047 -0.09752771 0.08429047 1.0 0.09833889 -0.11378233 0.09833889 1.0 0.11238730 -0.13003694 0.11238730 1.0 0.12643571 -0.14629156 0.12643571 1.0 0.14048412 -0.16254618 0.14048412 1.0 0.15453254 -0.17880080 0.15453254 1.0 0.16858095 -0.19505541 0.16858095 1.0 0.18262936 -0.21131003 0.18262936 1.0 0.19667777 -0.22756465 0.19667777 1.0 0.21072619 -0.24381927 0.21072619 1.0 0.22477460 -0.26007389 0.22477460 1.0 0.23882301 -0.27632850 0.23882301 1.0 0.25287142 -0.29258312 0.25287142 1.0 0.26691984 -0.30883774 0.26691984 1.0 0.28096825 -0.32509236 0.28096825 1.0 0.29501666 -0.34134698 0.29501666 1.0 0.30906507 -0.35760159 0.30906507 1.0 0.32311349 -0.37385621 0.32311349 1.0 0.33716190 -0.39011083 0.33716190 1.0 0.35121031 -0.40636545 0.35121031 1.0 0.36525872 -0.42262006 0.36525872 1.0 0.37930714 -0.43887468 0.37930714 1.0 0.39335555 -0.45512930 0.39335555 1.0 0.40740396 -0.47138392 0.40740396 1.0 0.42145237 -0.48763854 0.42145237 1.0 0.43550079 -0.50389315 0.43550079 1.0 0.44954920 -0.52014777 0.44954920 1.0 0.46359761 -0.53640239 0.46359761 1.0 0.46359761 -0.53640239 0.46359761 1.0 0.47573174 -0.52426826 0.47573174 1.0 0.48786587 -0.51213413 0.48786587 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49803230 -0.47494067 0.49803230 1.0 0.49606461 -0.44988134 0.49606461 1.0 0.49409691 -0.42482201 0.49409691 1.0 0.49212921 -0.39976268 0.49212921 1.0 0.49016152 -0.37470335 0.49016152 1.0 0.48819382 -0.34964402 0.48819382 1.0 0.48622612 -0.32458469 0.48622612 1.0 0.48425843 -0.29952536 0.48425843 1.0 0.48229073 -0.27446603 0.48229073 1.0 0.48032303 -0.24940670 0.48032303 1.0 0.47835534 -0.22434737 0.47835534 1.0 0.47638764 -0.19928804 0.47638764 1.0 0.47441994 -0.17422871 0.47441994 1.0 0.47245225 -0.14916938 0.47245225 1.0 0.47048455 -0.12411005 0.47048455 1.0 0.46851685 -0.09905072 0.46851685 1.0 0.46654916 -0.07399139 0.46654916 1.0 0.46458146 -0.04893206 0.46458146 1.0 0.46261376 -0.02387272 0.46261376 1.0 0.46064606 0.00118661 0.46064606 1.0 0.45867837 0.02624594 0.45867837 1.0 0.45671067 0.05130527 0.45671067 1.0 0.45474297 0.07636460 0.45474297 1.0 0.45277528 0.10142393 0.45277528 1.0 0.45080758 0.12648326 0.45080758 1.0 0.44883988 0.15154259 0.44883988 1.0 0.44687219 0.17660192 0.44687219 1.0 0.44490449 0.20166125 0.44490449 1.0 0.44293679 0.22672058 0.44293679 1.0 0.44096910 0.25177991 0.44096910 1.0 0.43900140 0.27683924 0.43900140 1.0 0.43703370 0.30189857 0.43703370 1.0 0.43506601 0.32695790 0.43506601 1.0 0.43309831 0.35201723 0.43309831 1.0 0.43113061 0.37707656 0.43113061 1.0 0.42916292 0.40213589 0.42916292 1.0 0.42719522 0.42719522 0.42719522 1.0 0.42719522 0.42719522 0.42719522 1.0 0.41384537 0.41384537 0.41384537 1.0 0.40049552 0.40049552 0.40049552 1.0 0.38714567 0.38714567 0.38714567 1.0 0.37379582 0.37379582 0.37379582 1.0 0.36044597 0.36044597 0.36044597 1.0 0.34709612 0.34709612 0.34709612 1.0 0.33374627 0.33374627 0.33374627 1.0 0.32039641 0.32039641 0.32039641 1.0 0.30704656 0.30704656 0.30704656 1.0 0.29369671 0.29369671 0.29369671 1.0 0.28034686 0.28034686 0.28034686 1.0 0.26699701 0.26699701 0.26699701 1.0 0.25364716 0.25364716 0.25364716 1.0 0.24029731 0.24029731 0.24029731 1.0 0.22694746 0.22694746 0.22694746 1.0 0.21359761 0.21359761 0.21359761 1.0 0.20024776 0.20024776 0.20024776 1.0 0.18689791 0.18689791 0.18689791 1.0 0.17354806 0.17354806 0.17354806 1.0 0.16019821 0.16019821 0.16019821 1.0 0.14684836 0.14684836 0.14684836 1.0 0.13349851 0.13349851 0.13349851 1.0 0.12014866 0.12014866 0.12014866 1.0 0.10679880 0.10679880 0.10679880 1.0 0.09344895 0.09344895 0.09344895 1.0 0.08009910 0.08009910 0.08009910 1.0 0.06674925 0.06674925 0.06674925 1.0 0.05339940 0.05339940 0.05339940 1.0 0.04004955 0.04004955 0.04004955 1.0 0.02669970 0.02669970 0.02669970 1.0 0.01334985 0.01334985 0.01334985 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50191592 -0.49808408 -0.02439987 1.0 0.50383183 -0.49616817 -0.04879975 1.0 0.50574775 -0.49425225 -0.07319962 1.0 0.50766366 -0.49233634 -0.09759950 1.0 0.50957958 -0.49042042 -0.12199937 1.0 0.51149549 -0.48850451 -0.14639925 1.0 0.51341141 -0.48658859 -0.17079912 1.0 0.51532732 -0.48467268 -0.19519899 1.0 0.51724324 -0.48275676 -0.21959887 1.0 0.51915915 -0.48084085 -0.24399874 1.0 0.52107507 -0.47892493 -0.26839862 1.0 0.52299098 -0.47700902 -0.29279849 1.0 0.52490690 -0.47509310 -0.31719836 1.0 0.52682281 -0.47317719 -0.34159824 1.0 0.52873873 -0.47126127 -0.36599811 1.0 0.53065464 -0.46934536 -0.39039799 1.0 0.53257056 -0.46742944 -0.41479786 1.0 0.53448647 -0.46551353 -0.43919774 1.0 0.53640239 -0.46359761 -0.46359761 1.0 0.53640239 -0.46359761 -0.46359761 1.0 0.54853652 -0.45146348 -0.45146348 1.0 0.56067065 -0.43932935 -0.43932935 1.0 0.57280478 -0.42719522 -0.42719522 1.0 0.57280478 -0.42719522 -0.42719522 1.0 0.56989259 -0.41010741 -0.41010741 1.0 0.56698040 -0.39301960 -0.39301960 1.0 0.56406821 -0.37593179 -0.37593179 1.0 0.56115602 -0.35884398 -0.35884398 1.0 0.55824382 -0.34175618 -0.34175618 1.0 0.55533163 -0.32466837 -0.32466837 1.0 0.55241944 -0.30758056 -0.30758056 1.0 0.54950725 -0.29049275 -0.29049275 1.0 0.54659506 -0.27340494 -0.27340494 1.0 0.54368287 -0.25631713 -0.25631713 1.0 0.54077068 -0.23922932 -0.23922932 1.0 0.53785849 -0.22214151 -0.22214151 1.0 0.53494629 -0.20505371 -0.20505371 1.0 0.53203410 -0.18796590 -0.18796590 1.0 0.52912191 -0.17087809 -0.17087809 1.0 0.52620972 -0.15379028 -0.15379028 1.0 0.52329753 -0.13670247 -0.13670247 1.0 0.52038534 -0.11961466 -0.11961466 1.0 0.51747315 -0.10252685 -0.10252685 1.0 0.51456096 -0.08543904 -0.08543904 1.0 0.51164876 -0.06835124 -0.06835124 1.0 0.50873657 -0.05126343 -0.05126343 1.0 0.50582438 -0.03417562 -0.03417562 1.0 0.50291219 -0.01708781 -0.01708781 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.01851852 0.01851852 1.0 0.50000000 -0.03703704 0.03703704 1.0 0.50000000 -0.05555556 0.05555556 1.0 0.50000000 -0.07407407 0.07407407 1.0 0.50000000 -0.09259259 0.09259259 1.0 0.50000000 -0.11111111 0.11111111 1.0 0.50000000 -0.12962963 0.12962963 1.0 0.50000000 -0.14814815 0.14814815 1.0 0.50000000 -0.16666667 0.16666667 1.0 0.50000000 -0.18518519 0.18518519 1.0 0.50000000 -0.20370370 0.20370370 1.0 0.50000000 -0.22222222 0.22222222 1.0 0.50000000 -0.24074074 0.24074074 1.0 0.50000000 -0.25925926 0.25925926 1.0 0.50000000 -0.27777778 0.27777778 1.0 0.50000000 -0.29629630 0.29629630 1.0 0.50000000 -0.31481481 0.31481481 1.0 0.50000000 -0.33333333 0.33333333 1.0 0.50000000 -0.35185185 0.35185185 1.0 0.50000000 -0.37037037 0.37037037 1.0 0.50000000 -0.38888889 0.38888889 1.0 0.50000000 -0.40740741 0.40740741 1.0 0.50000000 -0.42592593 0.42592593 1.0 0.50000000 -0.44444444 0.44444444 1.0 0.50000000 -0.46296296 0.46296296 1.0 0.50000000 -0.48148148 0.48148148 1.0 0.50000000 -0.50000000 0.50000000 1.0