! Pwscf input file created with ciftopw.py ! Compound: Sr3(BS3)2 &control calculation = 'bands' prefix = 'Sr3xBS3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4740401289458749 celldm(2) = 1.0000000000000000 celldm(3) = 2.5381266658646862 celldm(4) = 0.1778480909279842 celldm(5) = 0.1778480909279842 celldm(6) = 0.4074324485285591 nat = 22 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 240 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07812500 0.07812500 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.10937500 0.10937500 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14062500 0.14062500 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.17187500 0.17187500 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.20312500 0.20312500 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.23437500 0.23437500 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26562500 0.26562500 0.00000000 1.0 0.28125000 0.28125000 0.00000000 1.0 0.29687500 0.29687500 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.32812500 0.32812500 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.35937500 0.35937500 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39062500 0.39062500 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.42187500 0.42187500 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.45312500 0.45312500 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.48437500 0.48437500 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50328825 0.50328825 0.04692761 1.0 0.50657649 0.50657649 0.09385523 1.0 0.50986474 0.50986474 0.14078284 1.0 0.51315299 0.51315299 0.18771045 1.0 0.51315299 0.51315299 0.18771045 1.0 0.51127399 0.51127399 0.23232325 1.0 0.50939499 0.50939499 0.27693604 1.0 0.50751599 0.50751599 0.32154883 1.0 0.50563699 0.50563699 0.36616162 1.0 0.50375800 0.50375800 0.41077442 1.0 0.50187900 0.50187900 0.45538721 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51034897 0.48965103 0.50000000 1.0 0.52069794 0.47930206 0.50000000 1.0 0.53104691 0.46895309 0.50000000 1.0 0.54139588 0.45860412 0.50000000 1.0 0.55174485 0.44825515 0.50000000 1.0 0.56209382 0.43790618 0.50000000 1.0 0.57244280 0.42755720 0.50000000 1.0 0.58279177 0.41720823 0.50000000 1.0 0.59314074 0.40685926 0.50000000 1.0 0.60348971 0.39651029 0.50000000 1.0 0.61383868 0.38616132 0.50000000 1.0 0.62418765 0.37581235 0.50000000 1.0 0.63453662 0.36546338 0.50000000 1.0 0.64488559 0.35511441 0.50000000 1.0 0.65523456 0.34476544 0.50000000 1.0 0.34476544 -0.34476544 0.50000000 1.0 0.33431800 -0.33431800 0.50000000 1.0 0.32387056 -0.32387056 0.50000000 1.0 0.31342313 -0.31342313 0.50000000 1.0 0.30297569 -0.30297569 0.50000000 1.0 0.29252825 -0.29252825 0.50000000 1.0 0.28208081 -0.28208081 0.50000000 1.0 0.27163338 -0.27163338 0.50000000 1.0 0.26118594 -0.26118594 0.50000000 1.0 0.25073850 -0.25073850 0.50000000 1.0 0.24029106 -0.24029106 0.50000000 1.0 0.22984363 -0.22984363 0.50000000 1.0 0.21939619 -0.21939619 0.50000000 1.0 0.20894875 -0.20894875 0.50000000 1.0 0.19850131 -0.19850131 0.50000000 1.0 0.18805388 -0.18805388 0.50000000 1.0 0.17760644 -0.17760644 0.50000000 1.0 0.16715900 -0.16715900 0.50000000 1.0 0.15671156 -0.15671156 0.50000000 1.0 0.14626413 -0.14626413 0.50000000 1.0 0.13581669 -0.13581669 0.50000000 1.0 0.12536925 -0.12536925 0.50000000 1.0 0.11492181 -0.11492181 0.50000000 1.0 0.10447438 -0.10447438 0.50000000 1.0 0.09402694 -0.09402694 0.50000000 1.0 0.08357950 -0.08357950 0.50000000 1.0 0.07313206 -0.07313206 0.50000000 1.0 0.06268463 -0.06268463 0.50000000 1.0 0.05223719 -0.05223719 0.50000000 1.0 0.04178975 -0.04178975 0.50000000 1.0 0.03134231 -0.03134231 0.50000000 1.0 0.02089488 -0.02089488 0.50000000 1.0 0.01044744 -0.01044744 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01570474 0.01570474 0.51007386 1.0 0.03140948 0.03140948 0.52014771 1.0 0.04711423 0.04711423 0.53022157 1.0 0.06281897 0.06281897 0.54029543 1.0 0.07852371 0.07852371 0.55036928 1.0 0.09422845 0.09422845 0.56044314 1.0 0.10993320 0.10993320 0.57051699 1.0 0.12563794 0.12563794 0.58059085 1.0 0.14134268 0.14134268 0.59066471 1.0 0.15704742 0.15704742 0.60073856 1.0 0.17275217 0.17275217 0.61081242 1.0 0.18845691 0.18845691 0.62088628 1.0 0.20416165 0.20416165 0.63096013 1.0 0.21986639 0.21986639 0.64103399 1.0 0.23557114 0.23557114 0.65110784 1.0 0.25127588 0.25127588 0.66118170 1.0 0.26698062 0.26698062 0.67125556 1.0 0.28268536 0.28268536 0.68132941 1.0 0.29839011 0.29839011 0.69140327 1.0 0.31409485 0.31409485 0.70147713 1.0 0.32979959 0.32979959 0.71155098 1.0 0.34550433 0.34550433 0.72162484 1.0 0.36120907 0.36120907 0.73169870 1.0 0.37691382 0.37691382 0.74177255 1.0 0.39261856 0.39261856 0.75184641 1.0 0.40832330 0.40832330 0.76192026 1.0 0.42402804 0.42402804 0.77199412 1.0 0.43973279 0.43973279 0.78206798 1.0 0.45543753 0.45543753 0.79214183 1.0 0.47114227 0.47114227 0.80221569 1.0 0.48684701 0.48684701 0.81228955 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50998497 0.49001503 0.00000000 1.0 0.51996993 0.48003007 0.00000000 1.0 0.52995490 0.47004510 0.00000000 1.0 0.53993987 0.46006013 0.00000000 1.0 0.54992483 0.45007517 0.00000000 1.0 0.55990980 0.44009020 0.00000000 1.0 0.56989477 0.43010523 0.00000000 1.0 0.57987973 0.42012027 0.00000000 1.0 0.58986470 0.41013530 0.00000000 1.0 0.59984967 0.40015033 0.00000000 1.0 0.60983463 0.39016537 0.00000000 1.0 0.61981960 0.38018040 0.00000000 1.0 0.62980456 0.37019544 0.00000000 1.0 0.63978953 0.36021047 0.00000000 1.0 0.36021047 -0.36021047 0.00000000 1.0 0.34991874 -0.34991874 0.00000000 1.0 0.33962701 -0.33962701 0.00000000 1.0 0.32933529 -0.32933529 0.00000000 1.0 0.31904356 -0.31904356 0.00000000 1.0 0.30875183 -0.30875183 0.00000000 1.0 0.29846010 -0.29846010 0.00000000 1.0 0.28816837 -0.28816837 0.00000000 1.0 0.27787665 -0.27787665 0.00000000 1.0 0.26758492 -0.26758492 0.00000000 1.0 0.25729319 -0.25729319 0.00000000 1.0 0.24700146 -0.24700146 0.00000000 1.0 0.23670974 -0.23670974 0.00000000 1.0 0.22641801 -0.22641801 0.00000000 1.0 0.21612628 -0.21612628 0.00000000 1.0 0.20583455 -0.20583455 0.00000000 1.0 0.19554283 -0.19554283 0.00000000 1.0 0.18525110 -0.18525110 0.00000000 1.0 0.17495937 -0.17495937 0.00000000 1.0 0.16466764 -0.16466764 0.00000000 1.0 0.15437592 -0.15437592 0.00000000 1.0 0.14408419 -0.14408419 0.00000000 1.0 0.13379246 -0.13379246 0.00000000 1.0 0.12350073 -0.12350073 0.00000000 1.0 0.11320900 -0.11320900 0.00000000 1.0 0.10291728 -0.10291728 0.00000000 1.0 0.09262555 -0.09262555 0.00000000 1.0 0.08233382 -0.08233382 0.00000000 1.0 0.07204209 -0.07204209 0.00000000 1.0 0.06175037 -0.06175037 0.00000000 1.0 0.05145864 -0.05145864 0.00000000 1.0 0.04116691 -0.04116691 0.00000000 1.0 0.03087518 -0.03087518 0.00000000 1.0 0.02058346 -0.02058346 0.00000000 1.0 0.01029173 -0.01029173 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 -0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.10344828 -0.00000000 0.00000000 1.0 0.12068966 -0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 0.00000000 1.0 0.17241379 0.00000000 0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 -0.00000000 0.00000000 1.0 0.22413793 -0.00000000 0.00000000 1.0 0.24137931 -0.00000000 0.00000000 1.0 0.25862069 -0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.36206897 -0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 -0.00000000 0.00000000 1.0 0.41379310 -0.00000000 0.00000000 1.0 0.43103448 -0.00000000 0.00000000 1.0 0.44827586 -0.00000000 0.00000000 1.0 0.46551724 -0.00000000 0.00000000 1.0 0.48275862 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48333333 -0.00000000 0.48333333 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43333333 -0.00000000 0.43333333 1.0 0.41666667 -0.00000000 0.41666667 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38333333 0.00000000 0.38333333 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35000000 -0.00000000 0.35000000 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.31666667 0.00000000 0.31666667 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28333333 0.00000000 0.28333333 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23333333 0.00000000 0.23333333 1.0 0.21666667 -0.00000000 0.21666667 1.0 0.20000000 -0.00000000 0.20000000 1.0 0.18333333 0.00000000 0.18333333 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13333333 -0.00000000 0.13333333 1.0 0.11666667 -0.00000000 0.11666667 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05000000 -0.00000000 0.05000000 1.0 0.03333333 -0.00000000 0.03333333 1.0 0.01666667 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0