! Pwscf input file created with ciftopw.py ! Compound: Sr4Bi3 &control calculation = 'bands' prefix = 'Sr4Bi3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5307987486359593 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 14 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-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 152 0.00000000 0.00000000 0.00000000 1.0 0.01562500 -0.01562500 0.01562500 1.0 0.03125000 -0.03125000 0.03125000 1.0 0.04687500 -0.04687500 0.04687500 1.0 0.06250000 -0.06250000 0.06250000 1.0 0.07812500 -0.07812500 0.07812500 1.0 0.09375000 -0.09375000 0.09375000 1.0 0.10937500 -0.10937500 0.10937500 1.0 0.12500000 -0.12500000 0.12500000 1.0 0.14062500 -0.14062500 0.14062500 1.0 0.15625000 -0.15625000 0.15625000 1.0 0.17187500 -0.17187500 0.17187500 1.0 0.18750000 -0.18750000 0.18750000 1.0 0.20312500 -0.20312500 0.20312500 1.0 0.21875000 -0.21875000 0.21875000 1.0 0.23437500 -0.23437500 0.23437500 1.0 0.25000000 -0.25000000 0.25000000 1.0 0.26562500 -0.26562500 0.26562500 1.0 0.28125000 -0.28125000 0.28125000 1.0 0.29687500 -0.29687500 0.29687500 1.0 0.31250000 -0.31250000 0.31250000 1.0 0.32812500 -0.32812500 0.32812500 1.0 0.34375000 -0.34375000 0.34375000 1.0 0.35937500 -0.35937500 0.35937500 1.0 0.37500000 -0.37500000 0.37500000 1.0 0.39062500 -0.39062500 0.39062500 1.0 0.40625000 -0.40625000 0.40625000 1.0 0.42187500 -0.42187500 0.42187500 1.0 0.43750000 -0.43750000 0.43750000 1.0 0.45312500 -0.45312500 0.45312500 1.0 0.46875000 -0.46875000 0.46875000 1.0 0.48437500 -0.48437500 0.48437500 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.47727273 -0.47727273 0.50000000 1.0 0.45454545 -0.45454545 0.50000000 1.0 0.43181818 -0.43181818 0.50000000 1.0 0.40909091 -0.40909091 0.50000000 1.0 0.38636364 -0.38636364 0.50000000 1.0 0.36363636 -0.36363636 0.50000000 1.0 0.34090909 -0.34090909 0.50000000 1.0 0.31818182 -0.31818182 0.50000000 1.0 0.29545455 -0.29545455 0.50000000 1.0 0.27272727 -0.27272727 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.22727273 -0.22727273 0.50000000 1.0 0.20454545 -0.20454545 0.50000000 1.0 0.18181818 -0.18181818 0.50000000 1.0 0.15909091 -0.15909091 0.50000000 1.0 0.13636364 -0.13636364 0.50000000 1.0 0.11363636 -0.11363636 0.50000000 1.0 0.09090909 -0.09090909 0.50000000 1.0 0.06818182 -0.06818182 0.50000000 1.0 0.04545455 -0.04545455 0.50000000 1.0 0.02272727 -0.02272727 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.36363636 1.0 -0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.22727273 1.0 -0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.15909091 1.0 -0.00000000 0.00000000 0.13636364 1.0 0.00000000 -0.00000000 0.11363636 1.0 -0.00000000 0.00000000 0.09090909 1.0 0.00000000 -0.00000000 0.06818182 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00925926 0.00925926 1.0 0.01851852 0.01851852 0.01851852 1.0 0.02777778 0.02777778 0.02777778 1.0 0.03703704 0.03703704 0.03703704 1.0 0.04629630 0.04629630 0.04629630 1.0 0.05555556 0.05555556 0.05555556 1.0 0.06481481 0.06481481 0.06481481 1.0 0.07407407 0.07407407 0.07407407 1.0 0.08333333 0.08333333 0.08333333 1.0 0.09259259 0.09259259 0.09259259 1.0 0.10185185 0.10185185 0.10185185 1.0 0.11111111 0.11111111 0.11111111 1.0 0.12037037 0.12037037 0.12037037 1.0 0.12962963 0.12962963 0.12962963 1.0 0.13888889 0.13888889 0.13888889 1.0 0.14814815 0.14814815 0.14814815 1.0 0.15740741 0.15740741 0.15740741 1.0 0.16666667 0.16666667 0.16666667 1.0 0.17592593 0.17592593 0.17592593 1.0 0.18518519 0.18518519 0.18518519 1.0 0.19444444 0.19444444 0.19444444 1.0 0.20370370 0.20370370 0.20370370 1.0 0.21296296 0.21296296 0.21296296 1.0 0.22222222 0.22222222 0.22222222 1.0 0.23148148 0.23148148 0.23148148 1.0 0.24074074 0.24074074 0.24074074 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25925926 0.22222222 0.25925926 1.0 0.26851852 0.19444444 0.26851852 1.0 0.27777778 0.16666667 0.27777778 1.0 0.28703704 0.13888889 0.28703704 1.0 0.29629630 0.11111111 0.29629630 1.0 0.30555556 0.08333333 0.30555556 1.0 0.31481481 0.05555556 0.31481481 1.0 0.32407407 0.02777778 0.32407407 1.0 0.33333333 0.00000000 0.33333333 1.0 0.34259259 -0.02777778 0.34259259 1.0 0.35185185 -0.05555556 0.35185185 1.0 0.36111111 -0.08333333 0.36111111 1.0 0.37037037 -0.11111111 0.37037037 1.0 0.37962963 -0.13888889 0.37962963 1.0 0.38888889 -0.16666667 0.38888889 1.0 0.39814815 -0.19444444 0.39814815 1.0 0.40740741 -0.22222222 0.40740741 1.0 0.41666667 -0.25000000 0.41666667 1.0 0.42592593 -0.27777778 0.42592593 1.0 0.43518519 -0.30555556 0.43518519 1.0 0.44444444 -0.33333333 0.44444444 1.0 0.45370370 -0.36111111 0.45370370 1.0 0.46296296 -0.38888889 0.46296296 1.0 0.47222222 -0.41666667 0.47222222 1.0 0.48148148 -0.44444444 0.48148148 1.0 0.49074074 -0.47222222 0.49074074 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.00000000 0.00000000 0.50000000 1.0