! Pwscf input file created with ciftopw.py ! Compound: Cs3BAs2 &control calculation = 'bands' prefix = 'Cs3BAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3128961831736774 celldm(2) = 1.0000000000000000 celldm(3) = 1.4437005931597717 celldm(4) = 0.2514209450233788 celldm(5) = 0.2514209450233788 celldm(6) = 0.0193708299623079 nat = 12 ntyp = 3 ecutwfc = 80.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 0.01545081 0.01545081 0.00560828 1.0 0.03090162 0.03090162 0.01121656 1.0 0.04635243 0.04635243 0.01682485 1.0 0.06180324 0.06180324 0.02243313 1.0 0.07725405 0.07725405 0.02804141 1.0 0.09270486 0.09270486 0.03364969 1.0 0.10815567 0.10815567 0.03925797 1.0 0.12360648 0.12360648 0.04486626 1.0 0.13905729 0.13905729 0.05047454 1.0 0.15450810 0.15450810 0.05608282 1.0 0.16995891 0.16995891 0.06169110 1.0 0.18540972 0.18540972 0.06729938 1.0 0.20086053 0.20086053 0.07290767 1.0 0.21631134 0.21631134 0.07851595 1.0 0.23176215 0.23176215 0.08412423 1.0 0.24721296 0.24721296 0.08973251 1.0 0.26266377 0.26266377 0.09534079 1.0 0.27811458 0.27811458 0.10094908 1.0 0.29356539 0.29356539 0.10655736 1.0 0.30901620 0.30901620 0.11216564 1.0 0.32446701 0.32446701 0.11777392 1.0 0.33991782 0.33991782 0.12338220 1.0 0.35536863 0.35536863 0.12899049 1.0 0.37081944 0.37081944 0.13459877 1.0 0.38627025 0.38627025 0.14020705 1.0 0.40172106 0.40172106 0.14581533 1.0 0.41717187 0.41717187 0.15142362 1.0 0.43262268 0.43262268 0.15703190 1.0 0.44807349 0.44807349 0.16264018 1.0 0.46352431 0.46352431 0.16824846 1.0 0.47897512 0.47897512 0.17385674 1.0 0.49442593 0.49442593 0.17946503 1.0 0.50987674 0.50987674 0.18507331 1.0 0.50987674 0.50987674 0.18507331 1.0 0.51521073 0.51521073 0.21570200 1.0 0.52054473 0.52054473 0.24633069 1.0 0.52587873 0.52587873 0.27695938 1.0 0.53121272 0.53121272 0.30758806 1.0 0.53654672 0.53654672 0.33821675 1.0 0.54188071 0.54188071 0.36884544 1.0 0.54721471 0.54721471 0.39947413 1.0 0.55254871 0.55254871 0.43010282 1.0 0.55788270 0.55788270 0.46073151 1.0 0.56321670 0.56321670 0.49136020 1.0 0.56855070 0.56855070 0.52198889 1.0 0.57388469 0.57388469 0.55261758 1.0 0.57388469 0.57388469 0.55261758 1.0 0.56535030 0.56535030 0.57027834 1.0 0.55681591 0.55681591 0.58793911 1.0 0.54828151 0.54828151 0.60559987 1.0 0.53974712 0.53974712 0.62326063 1.0 0.53121272 0.53121272 0.64092140 1.0 0.52267833 0.52267833 0.65858216 1.0 0.51414393 0.51414393 0.67624293 1.0 0.50560954 0.50560954 0.69390369 1.0 0.49707514 0.49707514 0.71156445 1.0 0.48854075 0.48854075 0.72922522 1.0 0.48000635 0.48000635 0.74688598 1.0 0.47147196 0.47147196 0.76454674 1.0 0.46293757 0.46293757 0.78220751 1.0 0.45440317 0.45440317 0.79986827 1.0 0.44586878 0.44586878 0.81752904 1.0 0.44586878 0.44586878 0.81752904 1.0 0.42994489 0.42994489 0.80618871 1.0 0.41402101 0.41402101 0.79484839 1.0 0.39809712 0.39809712 0.78350807 1.0 0.38217324 0.38217324 0.77216774 1.0 0.36624935 0.36624935 0.76082742 1.0 0.35032547 0.35032547 0.74948710 1.0 0.33440158 0.33440158 0.73814678 1.0 0.31847770 0.31847770 0.72680645 1.0 0.30255381 0.30255381 0.71546613 1.0 0.28662993 0.28662993 0.70412581 1.0 0.27070604 0.27070604 0.69278549 1.0 0.25478216 0.25478216 0.68144516 1.0 0.23885827 0.23885827 0.67010484 1.0 0.22293439 0.22293439 0.65876452 1.0 0.20701050 0.20701050 0.64742419 1.0 0.19108662 0.19108662 0.63608387 1.0 0.17516273 0.17516273 0.62474355 1.0 0.15923885 0.15923885 0.61340323 1.0 0.14331496 0.14331496 0.60206290 1.0 0.12739108 0.12739108 0.59072258 1.0 0.11146719 0.11146719 0.57938226 1.0 0.09554331 0.09554331 0.56804194 1.0 0.07961942 0.07961942 0.55670161 1.0 0.06369554 0.06369554 0.54536129 1.0 0.04777165 0.04777165 0.53402097 1.0 0.03184777 0.03184777 0.52268065 1.0 0.01592388 0.01592388 0.51134032 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 -0.01562500 0.50000000 1.0 0.03125000 -0.03125000 0.50000000 1.0 0.04687500 -0.04687500 0.50000000 1.0 0.06250000 -0.06250000 0.50000000 1.0 0.07812500 -0.07812500 0.50000000 1.0 0.09375000 -0.09375000 0.50000000 1.0 0.10937500 -0.10937500 0.50000000 1.0 0.12500000 -0.12500000 0.50000000 1.0 0.14062500 -0.14062500 0.50000000 1.0 0.15625000 -0.15625000 0.50000000 1.0 0.17187500 -0.17187500 0.50000000 1.0 0.18750000 -0.18750000 0.50000000 1.0 0.20312500 -0.20312500 0.50000000 1.0 0.21875000 -0.21875000 0.50000000 1.0 0.23437500 -0.23437500 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.26562500 -0.26562500 0.50000000 1.0 0.28125000 -0.28125000 0.50000000 1.0 0.29687500 -0.29687500 0.50000000 1.0 0.31250000 -0.31250000 0.50000000 1.0 0.32812500 -0.32812500 0.50000000 1.0 0.34375000 -0.34375000 0.50000000 1.0 0.35937500 -0.35937500 0.50000000 1.0 0.37500000 -0.37500000 0.50000000 1.0 0.39062500 -0.39062500 0.50000000 1.0 0.40625000 -0.40625000 0.50000000 1.0 0.42187500 -0.42187500 0.50000000 1.0 0.43750000 -0.43750000 0.50000000 1.0 0.45312500 -0.45312500 0.50000000 1.0 0.46875000 -0.46875000 0.50000000 1.0 0.48437500 -0.48437500 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48522306 -0.51477694 0.48947648 1.0 0.47044612 -0.52955388 0.47895297 1.0 0.45566918 -0.54433082 0.46842945 1.0 0.44089224 -0.55910776 0.45790594 1.0 0.42611531 -0.57388469 0.44738242 1.0 0.55413122 -0.44586878 0.18247096 1.0 0.54879723 -0.45120277 0.15184228 1.0 0.54346323 -0.45653677 0.12121359 1.0 0.53812923 -0.46187077 0.09058490 1.0 0.53279524 -0.46720476 0.05995621 1.0 0.52746124 -0.47253876 0.02932752 1.0 0.52212724 -0.47787276 -0.00130117 1.0 0.51679325 -0.48320675 -0.03192986 1.0 0.51145925 -0.48854075 -0.06255855 1.0 0.50612525 -0.49387475 -0.09318724 1.0 0.50079126 -0.49920874 -0.12381593 1.0 0.49545726 -0.50454274 -0.15444462 1.0 0.49012326 -0.50987674 -0.18507331 1.0 0.49012326 -0.50987674 -0.18507331 1.0 0.49176939 -0.50823061 -0.15422776 1.0 0.49341551 -0.50658449 -0.12338220 1.0 0.49506163 -0.50493837 -0.09253665 1.0 0.49670775 -0.50329225 -0.06169110 1.0 0.49835388 -0.50164612 -0.03084555 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48437500 -0.48437500 0.00000000 1.0 0.46875000 -0.46875000 0.00000000 1.0 0.45312500 -0.45312500 0.00000000 1.0 0.43750000 -0.43750000 0.00000000 1.0 0.42187500 -0.42187500 0.00000000 1.0 0.40625000 -0.40625000 0.00000000 1.0 0.39062500 -0.39062500 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.35937500 -0.35937500 0.00000000 1.0 0.34375000 -0.34375000 0.00000000 1.0 0.32812500 -0.32812500 0.00000000 1.0 0.31250000 -0.31250000 0.00000000 1.0 0.29687500 -0.29687500 0.00000000 1.0 0.28125000 -0.28125000 0.00000000 1.0 0.26562500 -0.26562500 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23437500 -0.23437500 0.00000000 1.0 0.21875000 -0.21875000 0.00000000 1.0 0.20312500 -0.20312500 0.00000000 1.0 0.18750000 -0.18750000 0.00000000 1.0 0.17187500 -0.17187500 0.00000000 1.0 0.15625000 -0.15625000 0.00000000 1.0 0.14062500 -0.14062500 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.10937500 -0.10937500 0.00000000 1.0 0.09375000 -0.09375000 0.00000000 1.0 0.07812500 -0.07812500 0.00000000 1.0 0.06250000 -0.06250000 0.00000000 1.0 0.04687500 -0.04687500 0.00000000 1.0 0.03125000 -0.03125000 0.00000000 1.0 0.01562500 -0.01562500 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10416667 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20833333 0.00000000 0.00000000 1.0 0.22916667 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27083333 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.31250000 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35416667 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39583333 0.00000000 -0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43750000 0.00000000 -0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.47916667 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48000000 0.00000000 0.48000000 1.0 0.46000000 0.00000000 0.46000000 1.0 0.44000000 0.00000000 0.44000000 1.0 0.42000000 0.00000000 0.42000000 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38000000 -0.00000000 0.38000000 1.0 0.36000000 0.00000000 0.36000000 1.0 0.34000000 0.00000000 0.34000000 1.0 0.32000000 0.00000000 0.32000000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28000000 0.00000000 0.28000000 1.0 0.26000000 0.00000000 0.26000000 1.0 0.24000000 0.00000000 0.24000000 1.0 0.22000000 0.00000000 0.22000000 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18000000 0.00000000 0.18000000 1.0 0.16000000 -0.00000000 0.16000000 1.0 0.14000000 -0.00000000 0.14000000 1.0 0.12000000 -0.00000000 0.12000000 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08000000 -0.00000000 0.08000000 1.0 0.06000000 -0.00000000 0.06000000 1.0 0.04000000 -0.00000000 0.04000000 1.0 0.02000000 -0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0