! Pwscf input file created with ciftopw.py ! Compound: BaSi &control calculation = 'bands' prefix = 'BaSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0796870451996856 celldm(2) = 1.0000000000000000 celldm(3) = 0.6287256218950706 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7000546297404940 nat = 4 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 386 0.00000000 0.00000000 0.00000000 1.0 0.00773969 0.00773969 0.00000000 1.0 0.01547938 0.01547938 0.00000000 1.0 0.02321907 0.02321907 0.00000000 1.0 0.03095876 0.03095876 0.00000000 1.0 0.03869845 0.03869845 0.00000000 1.0 0.04643814 0.04643814 0.00000000 1.0 0.05417783 0.05417783 0.00000000 1.0 0.06191751 0.06191751 0.00000000 1.0 0.06965720 0.06965720 0.00000000 1.0 0.07739689 0.07739689 0.00000000 1.0 0.08513658 0.08513658 0.00000000 1.0 0.09287627 0.09287627 0.00000000 1.0 0.10061596 0.10061596 0.00000000 1.0 0.10835565 0.10835565 0.00000000 1.0 0.11609534 0.11609534 0.00000000 1.0 0.12383503 0.12383503 0.00000000 1.0 0.13157472 0.13157472 0.00000000 1.0 0.13931441 0.13931441 0.00000000 1.0 0.14705410 0.14705410 0.00000000 1.0 0.15479379 0.15479379 0.00000000 1.0 0.16253348 0.16253348 0.00000000 1.0 0.17027317 0.17027317 0.00000000 1.0 0.17801286 0.17801286 0.00000000 1.0 0.18575254 0.18575254 0.00000000 1.0 0.19349223 0.19349223 0.00000000 1.0 0.20123192 0.20123192 0.00000000 1.0 0.20897161 0.20897161 0.00000000 1.0 0.21671130 0.21671130 0.00000000 1.0 0.22445099 0.22445099 0.00000000 1.0 0.23219068 0.23219068 0.00000000 1.0 0.23993037 0.23993037 0.00000000 1.0 0.24767006 0.24767006 0.00000000 1.0 0.25540975 0.25540975 0.00000000 1.0 0.26314944 0.26314944 0.00000000 1.0 0.27088913 0.27088913 0.00000000 1.0 0.27862882 0.27862882 0.00000000 1.0 0.28636851 0.28636851 0.00000000 1.0 0.29410820 0.29410820 0.00000000 1.0 0.29410820 0.29410820 0.00000000 1.0 0.27450098 0.30783432 0.00000000 1.0 0.25489377 0.32156044 0.00000000 1.0 0.23528656 0.33528656 0.00000000 1.0 0.21567934 0.34901268 0.00000000 1.0 0.19607213 0.36273880 0.00000000 1.0 0.17646492 0.37646492 0.00000000 1.0 0.15685770 0.39019104 0.00000000 1.0 0.13725049 0.40391716 0.00000000 1.0 0.11764328 0.41764328 0.00000000 1.0 0.09803607 0.43136940 0.00000000 1.0 0.07842885 0.44509552 0.00000000 1.0 0.05882164 0.45882164 0.00000000 1.0 0.03921443 0.47254776 0.00000000 1.0 0.01960721 0.48627388 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01250000 1.0 0.00000000 0.50000000 0.02500000 1.0 0.00000000 0.50000000 0.03750000 1.0 0.00000000 0.50000000 0.05000000 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.07500000 1.0 0.00000000 0.50000000 0.08750000 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.11250000 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.13750000 1.0 0.00000000 0.50000000 0.15000000 1.0 0.00000000 0.50000000 0.16250000 1.0 0.00000000 0.50000000 0.17500000 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.21250000 1.0 0.00000000 0.50000000 0.22500000 1.0 0.00000000 0.50000000 0.23750000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26250000 1.0 0.00000000 0.50000000 0.27500000 1.0 0.00000000 0.50000000 0.28750000 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.32500000 1.0 0.00000000 0.50000000 0.33750000 1.0 0.00000000 0.50000000 0.35000000 1.0 0.00000000 0.50000000 0.36250000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.38750000 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.41250000 1.0 0.00000000 0.50000000 0.42500000 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.45000000 1.0 0.00000000 0.50000000 0.46250000 1.0 0.00000000 0.50000000 0.47500000 1.0 0.00000000 0.50000000 0.48750000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01960721 0.48627388 0.50000000 1.0 0.03921443 0.47254776 0.50000000 1.0 0.05882164 0.45882164 0.50000000 1.0 0.07842885 0.44509552 0.50000000 1.0 0.09803607 0.43136940 0.50000000 1.0 0.11764328 0.41764328 0.50000000 1.0 0.13725049 0.40391716 0.50000000 1.0 0.15685770 0.39019104 0.50000000 1.0 0.17646492 0.37646492 0.50000000 1.0 0.19607213 0.36273880 0.50000000 1.0 0.21567934 0.34901268 0.50000000 1.0 0.23528656 0.33528656 0.50000000 1.0 0.25489377 0.32156044 0.50000000 1.0 0.27450098 0.30783432 0.50000000 1.0 0.29410820 0.29410820 0.50000000 1.0 0.29410820 0.29410820 0.50000000 1.0 0.28636851 0.28636851 0.50000000 1.0 0.27862882 0.27862882 0.50000000 1.0 0.27088913 0.27088913 0.50000000 1.0 0.26314944 0.26314944 0.50000000 1.0 0.25540975 0.25540975 0.50000000 1.0 0.24767006 0.24767006 0.50000000 1.0 0.23993037 0.23993037 0.50000000 1.0 0.23219068 0.23219068 0.50000000 1.0 0.22445099 0.22445099 0.50000000 1.0 0.21671130 0.21671130 0.50000000 1.0 0.20897161 0.20897161 0.50000000 1.0 0.20123192 0.20123192 0.50000000 1.0 0.19349223 0.19349223 0.50000000 1.0 0.18575254 0.18575254 0.50000000 1.0 0.17801286 0.17801286 0.50000000 1.0 0.17027317 0.17027317 0.50000000 1.0 0.16253348 0.16253348 0.50000000 1.0 0.15479379 0.15479379 0.50000000 1.0 0.14705410 0.14705410 0.50000000 1.0 0.13931441 0.13931441 0.50000000 1.0 0.13157472 0.13157472 0.50000000 1.0 0.12383503 0.12383503 0.50000000 1.0 0.11609534 0.11609534 0.50000000 1.0 0.10835565 0.10835565 0.50000000 1.0 0.10061596 0.10061596 0.50000000 1.0 0.09287627 0.09287627 0.50000000 1.0 0.08513658 0.08513658 0.50000000 1.0 0.07739689 0.07739689 0.50000000 1.0 0.06965720 0.06965720 0.50000000 1.0 0.06191751 0.06191751 0.50000000 1.0 0.05417783 0.05417783 0.50000000 1.0 0.04643814 0.04643814 0.50000000 1.0 0.03869845 0.03869845 0.50000000 1.0 0.03095876 0.03095876 0.50000000 1.0 0.02321907 0.02321907 0.50000000 1.0 0.01547938 0.01547938 0.50000000 1.0 0.00773969 0.00773969 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48750000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.46250000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.41250000 1.0 -0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.38750000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.36250000 1.0 0.00000000 -0.00000000 0.35000000 1.0 -0.00000000 0.00000000 0.33750000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.28750000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.26250000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23750000 1.0 0.00000000 0.00000000 0.22500000 1.0 -0.00000000 0.00000000 0.21250000 1.0 -0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 -0.00000000 0.17500000 1.0 -0.00000000 0.00000000 0.16250000 1.0 -0.00000000 0.00000000 0.15000000 1.0 0.00000000 -0.00000000 0.13750000 1.0 0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.11250000 1.0 -0.00000000 0.00000000 0.10000000 1.0 0.00000000 -0.00000000 0.08750000 1.0 0.00000000 0.00000000 0.07500000 1.0 -0.00000000 0.00000000 0.06250000 1.0 -0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.03750000 1.0 -0.00000000 0.00000000 0.02500000 1.0 0.00000000 -0.00000000 0.01250000 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 -0.49237438 0.50762562 0.00000000 1.0 -0.48474876 0.51525124 0.00000000 1.0 -0.47712313 0.52287687 0.00000000 1.0 -0.46949751 0.53050249 0.00000000 1.0 -0.46187189 0.53812811 0.00000000 1.0 -0.45424627 0.54575373 0.00000000 1.0 -0.44662064 0.55337936 0.00000000 1.0 -0.43899502 0.56100498 0.00000000 1.0 -0.43136940 0.56863060 0.00000000 1.0 -0.42374378 0.57625622 0.00000000 1.0 -0.41611815 0.58388185 0.00000000 1.0 -0.40849253 0.59150747 0.00000000 1.0 -0.40086691 0.59913309 0.00000000 1.0 -0.39324129 0.60675871 0.00000000 1.0 -0.38561566 0.61438434 0.00000000 1.0 -0.37799004 0.62200996 0.00000000 1.0 -0.37036442 0.62963558 0.00000000 1.0 -0.36273880 0.63726120 0.00000000 1.0 -0.35511317 0.64488683 0.00000000 1.0 -0.34748755 0.65251245 0.00000000 1.0 -0.33986193 0.66013807 0.00000000 1.0 -0.33223631 0.66776369 0.00000000 1.0 -0.32461069 0.67538931 0.00000000 1.0 -0.31698506 0.68301494 0.00000000 1.0 -0.30935944 0.69064056 0.00000000 1.0 -0.30173382 0.69826618 0.00000000 1.0 -0.29410820 0.70589180 0.00000000 1.0 -0.29410820 0.70589180 0.00000000 1.0 -0.29410820 0.70589180 0.01250000 1.0 -0.29410820 0.70589180 0.02500000 1.0 -0.29410820 0.70589180 0.03750000 1.0 -0.29410820 0.70589180 0.05000000 1.0 -0.29410820 0.70589180 0.06250000 1.0 -0.29410820 0.70589180 0.07500000 1.0 -0.29410820 0.70589180 0.08750000 1.0 -0.29410820 0.70589180 0.10000000 1.0 -0.29410820 0.70589180 0.11250000 1.0 -0.29410820 0.70589180 0.12500000 1.0 -0.29410820 0.70589180 0.13750000 1.0 -0.29410820 0.70589180 0.15000000 1.0 -0.29410820 0.70589180 0.16250000 1.0 -0.29410820 0.70589180 0.17500000 1.0 -0.29410820 0.70589180 0.18750000 1.0 -0.29410820 0.70589180 0.20000000 1.0 -0.29410820 0.70589180 0.21250000 1.0 -0.29410820 0.70589180 0.22500000 1.0 -0.29410820 0.70589180 0.23750000 1.0 -0.29410820 0.70589180 0.25000000 1.0 -0.29410820 0.70589180 0.26250000 1.0 -0.29410820 0.70589180 0.27500000 1.0 -0.29410820 0.70589180 0.28750000 1.0 -0.29410820 0.70589180 0.30000000 1.0 -0.29410820 0.70589180 0.31250000 1.0 -0.29410820 0.70589180 0.32500000 1.0 -0.29410820 0.70589180 0.33750000 1.0 -0.29410820 0.70589180 0.35000000 1.0 -0.29410820 0.70589180 0.36250000 1.0 -0.29410820 0.70589180 0.37500000 1.0 -0.29410820 0.70589180 0.38750000 1.0 -0.29410820 0.70589180 0.40000000 1.0 -0.29410820 0.70589180 0.41250000 1.0 -0.29410820 0.70589180 0.42500000 1.0 -0.29410820 0.70589180 0.43750000 1.0 -0.29410820 0.70589180 0.45000000 1.0 -0.29410820 0.70589180 0.46250000 1.0 -0.29410820 0.70589180 0.47500000 1.0 -0.29410820 0.70589180 0.48750000 1.0 -0.29410820 0.70589180 0.50000000 1.0 -0.29410820 0.70589180 0.50000000 1.0 -0.30173382 0.69826618 0.50000000 1.0 -0.30935944 0.69064056 0.50000000 1.0 -0.31698506 0.68301494 0.50000000 1.0 -0.32461069 0.67538931 0.50000000 1.0 -0.33223631 0.66776369 0.50000000 1.0 -0.33986193 0.66013807 0.50000000 1.0 -0.34748755 0.65251245 0.50000000 1.0 -0.35511317 0.64488683 0.50000000 1.0 -0.36273880 0.63726120 0.50000000 1.0 -0.37036442 0.62963558 0.50000000 1.0 -0.37799004 0.62200996 0.50000000 1.0 -0.38561566 0.61438434 0.50000000 1.0 -0.39324129 0.60675871 0.50000000 1.0 -0.40086691 0.59913309 0.50000000 1.0 -0.40849253 0.59150747 0.50000000 1.0 -0.41611815 0.58388185 0.50000000 1.0 -0.42374378 0.57625622 0.50000000 1.0 -0.43136940 0.56863060 0.50000000 1.0 -0.43899502 0.56100498 0.50000000 1.0 -0.44662064 0.55337936 0.50000000 1.0 -0.45424627 0.54575373 0.50000000 1.0 -0.46187189 0.53812811 0.50000000 1.0 -0.46949751 0.53050249 0.50000000 1.0 -0.47712313 0.52287687 0.50000000 1.0 -0.48474876 0.51525124 0.50000000 1.0 -0.49237438 0.50762562 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48750000 1.0 -0.50000000 0.50000000 0.47500000 1.0 -0.50000000 0.50000000 0.46250000 1.0 -0.50000000 0.50000000 0.45000000 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.42500000 1.0 -0.50000000 0.50000000 0.41250000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.38750000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.36250000 1.0 -0.50000000 0.50000000 0.35000000 1.0 -0.50000000 0.50000000 0.33750000 1.0 -0.50000000 0.50000000 0.32500000 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.28750000 1.0 -0.50000000 0.50000000 0.27500000 1.0 -0.50000000 0.50000000 0.26250000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23750000 1.0 -0.50000000 0.50000000 0.22500000 1.0 -0.50000000 0.50000000 0.21250000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.17500000 1.0 -0.50000000 0.50000000 0.16250000 1.0 -0.50000000 0.50000000 0.15000000 1.0 -0.50000000 0.50000000 0.13750000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.11250000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.08750000 1.0 -0.50000000 0.50000000 0.07500000 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.05000000 1.0 -0.50000000 0.50000000 0.03750000 1.0 -0.50000000 0.50000000 0.02500000 1.0 -0.50000000 0.50000000 0.01250000 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01851852 0.01851852 0.50000000 1.0 -0.03703704 0.03703704 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.07407407 0.07407407 0.50000000 1.0 -0.09259259 0.09259259 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12962963 0.12962963 0.50000000 1.0 -0.14814815 0.14814815 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18518519 0.18518519 0.50000000 1.0 -0.20370370 0.20370370 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.24074074 0.24074074 0.50000000 1.0 -0.25925926 0.25925926 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29629630 0.29629630 0.50000000 1.0 -0.31481481 0.31481481 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35185185 0.35185185 0.50000000 1.0 -0.37037037 0.37037037 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40740741 0.40740741 0.50000000 1.0 -0.42592593 0.42592593 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.46296296 0.46296296 0.50000000 1.0 -0.48148148 0.48148148 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0