! Pwscf input file created with pymatgen.py ! Compound: Bi4O7 &control calculation = 'bands' prefix = 'Bi4O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7089741938216996 celldm(2) = 1.0401023002691330 celldm(3) = 1.1592196630633578 celldm(4) = -0.2996069971810698 celldm(5) = 0.0202095368039103 celldm(6) = -0.2262263086881275 nat = 22 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 207 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 -0.00000000 1.0 0.00000000 -0.46000000 -0.00000000 1.0 0.00000000 -0.44000000 -0.00000000 1.0 0.00000000 -0.42000000 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 -0.38000000 0.00000000 1.0 0.00000000 -0.36000000 0.00000000 1.0 0.00000000 -0.34000000 0.00000000 1.0 0.00000000 -0.32000000 0.00000000 1.0 0.00000000 -0.30000000 0.00000000 1.0 0.00000000 -0.28000000 0.00000000 1.0 0.00000000 -0.26000000 0.00000000 1.0 0.00000000 -0.24000000 0.00000000 1.0 0.00000000 -0.22000000 0.00000000 1.0 0.00000000 -0.20000000 0.00000000 1.0 0.00000000 -0.18000000 -0.00000000 1.0 0.00000000 -0.16000000 -0.00000000 1.0 0.00000000 -0.14000000 -0.00000000 1.0 0.00000000 -0.12000000 -0.00000000 1.0 0.00000000 -0.10000000 0.00000000 1.0 0.00000000 -0.08000000 0.00000000 1.0 0.00000000 -0.06000000 0.00000000 1.0 0.00000000 -0.04000000 -0.00000000 1.0 0.00000000 -0.02000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 -0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.12000000 0.00000000 -0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 -0.00000000 1.0 0.26000000 -0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32000000 0.00000000 0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 -0.00000000 1.0 0.48000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48333333 -0.48333333 -0.00000000 1.0 0.46666667 -0.46666667 -0.00000000 1.0 0.45000000 -0.45000000 0.00000000 1.0 0.43333333 -0.43333333 -0.00000000 1.0 0.41666667 -0.41666667 -0.00000000 1.0 0.40000000 -0.40000000 -0.00000000 1.0 0.38333333 -0.38333333 0.00000000 1.0 0.36666667 -0.36666667 0.00000000 1.0 0.35000000 -0.35000000 -0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.31666667 -0.31666667 0.00000000 1.0 0.30000000 -0.30000000 -0.00000000 1.0 0.28333333 -0.28333333 0.00000000 1.0 0.26666667 -0.26666667 -0.00000000 1.0 0.25000000 -0.25000000 -0.00000000 1.0 0.23333333 -0.23333333 -0.00000000 1.0 0.21666667 -0.21666667 -0.00000000 1.0 0.20000000 -0.20000000 -0.00000000 1.0 0.18333333 -0.18333333 0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.15000000 -0.15000000 0.00000000 1.0 0.13333333 -0.13333333 -0.00000000 1.0 0.11666667 -0.11666667 -0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.08333333 -0.08333333 0.00000000 1.0 0.06666667 -0.06666667 0.00000000 1.0 0.05000000 -0.05000000 0.00000000 1.0 0.03333333 -0.03333333 -0.00000000 1.0 0.01666667 -0.01666667 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 -0.00000000 0.01562500 1.0 -0.03125000 -0.00000000 0.03125000 1.0 -0.04687500 0.00000000 0.04687500 1.0 -0.06250000 -0.00000000 0.06250000 1.0 -0.07812500 -0.00000000 0.07812500 1.0 -0.09375000 0.00000000 0.09375000 1.0 -0.10937500 -0.00000000 0.10937500 1.0 -0.12500000 -0.00000000 0.12500000 1.0 -0.14062500 0.00000000 0.14062500 1.0 -0.15625000 -0.00000000 0.15625000 1.0 -0.17187500 -0.00000000 0.17187500 1.0 -0.18750000 0.00000000 0.18750000 1.0 -0.20312500 0.00000000 0.20312500 1.0 -0.21875000 -0.00000000 0.21875000 1.0 -0.23437500 0.00000000 0.23437500 1.0 -0.25000000 -0.00000000 0.25000000 1.0 -0.26562500 0.00000000 0.26562500 1.0 -0.28125000 0.00000000 0.28125000 1.0 -0.29687500 0.00000000 0.29687500 1.0 -0.31250000 -0.00000000 0.31250000 1.0 -0.32812500 0.00000000 0.32812500 1.0 -0.34375000 -0.00000000 0.34375000 1.0 -0.35937500 0.00000000 0.35937500 1.0 -0.37500000 0.00000000 0.37500000 1.0 -0.39062500 0.00000000 0.39062500 1.0 -0.40625000 0.00000000 0.40625000 1.0 -0.42187500 0.00000000 0.42187500 1.0 -0.43750000 -0.00000000 0.43750000 1.0 -0.45312500 0.00000000 0.45312500 1.0 -0.46875000 0.00000000 0.46875000 1.0 -0.48437500 -0.00000000 0.48437500 1.0 -0.50000000 -0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48717949 -0.48717949 0.48717949 1.0 -0.47435897 -0.47435897 0.47435897 1.0 -0.46153846 -0.46153846 0.46153846 1.0 -0.44871795 -0.44871795 0.44871795 1.0 -0.43589744 -0.43589744 0.43589744 1.0 -0.42307692 -0.42307692 0.42307692 1.0 -0.41025641 -0.41025641 0.41025641 1.0 -0.39743590 -0.39743590 0.39743590 1.0 -0.38461538 -0.38461538 0.38461538 1.0 -0.37179487 -0.37179487 0.37179487 1.0 -0.35897436 -0.35897436 0.35897436 1.0 -0.34615385 -0.34615385 0.34615385 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32051282 -0.32051282 0.32051282 1.0 -0.30769231 -0.30769231 0.30769231 1.0 -0.29487179 -0.29487179 0.29487179 1.0 -0.28205128 -0.28205128 0.28205128 1.0 -0.26923077 -0.26923077 0.26923077 1.0 -0.25641026 -0.25641026 0.25641026 1.0 -0.24358974 -0.24358974 0.24358974 1.0 -0.23076923 -0.23076923 0.23076923 1.0 -0.21794872 -0.21794872 0.21794872 1.0 -0.20512821 -0.20512821 0.20512821 1.0 -0.19230769 -0.19230769 0.19230769 1.0 -0.17948718 -0.17948718 0.17948718 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15384615 -0.15384615 0.15384615 1.0 -0.14102564 -0.14102564 0.14102564 1.0 -0.12820513 -0.12820513 0.12820513 1.0 -0.11538462 -0.11538462 0.11538462 1.0 -0.10256410 -0.10256410 0.10256410 1.0 -0.08974359 -0.08974359 0.08974359 1.0 -0.07692308 -0.07692308 0.07692308 1.0 -0.06410256 -0.06410256 0.06410256 1.0 -0.05128205 -0.05128205 0.05128205 1.0 -0.03846154 -0.03846154 0.03846154 1.0 -0.02564103 -0.02564103 0.02564103 1.0 -0.01282051 -0.01282051 0.01282051 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48148148 0.48148148 1.0 0.00000000 -0.46296296 0.46296296 1.0 0.00000000 -0.44444444 0.44444444 1.0 0.00000000 -0.42592593 0.42592593 1.0 0.00000000 -0.40740741 0.40740741 1.0 0.00000000 -0.38888889 0.38888889 1.0 0.00000000 -0.37037037 0.37037037 1.0 0.00000000 -0.35185185 0.35185185 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31481481 0.31481481 1.0 0.00000000 -0.29629630 0.29629630 1.0 0.00000000 -0.27777778 0.27777778 1.0 0.00000000 -0.25925926 0.25925926 1.0 0.00000000 -0.24074074 0.24074074 1.0 0.00000000 -0.22222222 0.22222222 1.0 0.00000000 -0.20370370 0.20370370 1.0 0.00000000 -0.18518519 0.18518519 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.14814815 0.14814815 1.0 0.00000000 -0.12962963 0.12962963 1.0 0.00000000 -0.11111111 0.11111111 1.0 0.00000000 -0.09259259 0.09259259 1.0 0.00000000 -0.07407407 0.07407407 1.0 0.00000000 -0.05555556 0.05555556 1.0 0.00000000 -0.03703704 0.03703704 1.0 0.00000000 -0.01851852 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0