! Pwscf input file created with ciftopw.py ! Compound: In5Se5Br &control calculation = 'bands' prefix = 'In5Se5Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7350264181748010 celldm(2) = 2.2801475618098306 celldm(3) = 3.7258135444151272 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 -0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.20512821 0.00000000 0.00000000 1.0 0.21794872 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 -0.00000000 0.00000000 1.0 0.29487179 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.39743590 0.00000000 0.00000000 1.0 0.41025641 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.43589744 0.00000000 0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02941176 0.00000000 1.0 0.50000000 0.05882353 0.00000000 1.0 0.50000000 0.08823529 0.00000000 1.0 0.50000000 0.11764706 0.00000000 1.0 0.50000000 0.14705882 0.00000000 1.0 0.50000000 0.17647059 0.00000000 1.0 0.50000000 0.20588235 0.00000000 1.0 0.50000000 0.23529412 0.00000000 1.0 0.50000000 0.26470588 0.00000000 1.0 0.50000000 0.29411765 0.00000000 1.0 0.50000000 0.32352941 0.00000000 1.0 0.50000000 0.35294118 0.00000000 1.0 0.50000000 0.38235294 0.00000000 1.0 0.50000000 0.41176471 0.00000000 1.0 0.50000000 0.44117647 0.00000000 1.0 0.50000000 0.47058824 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48717949 0.50000000 0.00000000 1.0 0.47435897 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.44871795 0.50000000 0.00000000 1.0 0.43589744 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.41025641 0.50000000 0.00000000 1.0 0.39743590 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.37179487 0.50000000 0.00000000 1.0 0.35897436 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32051282 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.29487179 0.50000000 0.00000000 1.0 0.28205128 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.25641026 0.50000000 0.00000000 1.0 0.24358974 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.21794872 0.50000000 0.00000000 1.0 0.20512821 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.17948718 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.14102564 0.50000000 0.00000000 1.0 0.12820513 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.10256410 0.50000000 0.00000000 1.0 0.08974359 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.06410256 0.50000000 0.00000000 1.0 0.05128205 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.02564103 0.50000000 0.00000000 1.0 0.01282051 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47058824 0.00000000 1.0 0.00000000 0.44117647 0.00000000 1.0 0.00000000 0.41176471 0.00000000 1.0 0.00000000 0.38235294 0.00000000 1.0 0.00000000 0.35294118 0.00000000 1.0 0.00000000 0.32352941 0.00000000 1.0 0.00000000 0.29411765 0.00000000 1.0 0.00000000 0.26470588 0.00000000 1.0 0.00000000 0.23529412 0.00000000 1.0 0.00000000 0.20588235 0.00000000 1.0 0.00000000 0.17647059 0.00000000 1.0 0.00000000 0.14705882 0.00000000 1.0 0.00000000 0.11764706 0.00000000 1.0 0.00000000 0.08823529 0.00000000 1.0 0.00000000 0.05882353 0.00000000 1.0 0.00000000 0.02941176 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.13636364 1.0 -0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.31818182 1.0 -0.00000000 0.00000000 0.36363636 1.0 -0.00000000 -0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01282051 0.00000000 0.50000000 1.0 0.02564103 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.05128205 0.00000000 0.50000000 1.0 0.06410256 -0.00000000 0.50000000 1.0 0.07692308 -0.00000000 0.50000000 1.0 0.08974359 0.00000000 0.50000000 1.0 0.10256410 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.12820513 0.00000000 0.50000000 1.0 0.14102564 0.00000000 0.50000000 1.0 0.15384615 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.17948718 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.20512821 0.00000000 0.50000000 1.0 0.21794872 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.24358974 0.00000000 0.50000000 1.0 0.25641026 -0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.28205128 0.00000000 0.50000000 1.0 0.29487179 -0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.32051282 -0.00000000 0.50000000 1.0 0.33333333 -0.00000000 0.50000000 1.0 0.34615385 -0.00000000 0.50000000 1.0 0.35897436 0.00000000 0.50000000 1.0 0.37179487 -0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.39743590 0.00000000 0.50000000 1.0 0.41025641 0.00000000 0.50000000 1.0 0.42307692 -0.00000000 0.50000000 1.0 0.43589744 0.00000000 0.50000000 1.0 0.44871795 -0.00000000 0.50000000 1.0 0.46153846 -0.00000000 0.50000000 1.0 0.47435897 -0.00000000 0.50000000 1.0 0.48717949 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.02941176 0.50000000 1.0 0.50000000 0.05882353 0.50000000 1.0 0.50000000 0.08823529 0.50000000 1.0 0.50000000 0.11764706 0.50000000 1.0 0.50000000 0.14705882 0.50000000 1.0 0.50000000 0.17647059 0.50000000 1.0 0.50000000 0.20588235 0.50000000 1.0 0.50000000 0.23529412 0.50000000 1.0 0.50000000 0.26470588 0.50000000 1.0 0.50000000 0.29411765 0.50000000 1.0 0.50000000 0.32352941 0.50000000 1.0 0.50000000 0.35294118 0.50000000 1.0 0.50000000 0.38235294 0.50000000 1.0 0.50000000 0.41176471 0.50000000 1.0 0.50000000 0.44117647 0.50000000 1.0 0.50000000 0.47058824 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48717949 0.50000000 0.50000000 1.0 0.47435897 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.44871795 0.50000000 0.50000000 1.0 0.43589744 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.41025641 0.50000000 0.50000000 1.0 0.39743590 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.37179487 0.50000000 0.50000000 1.0 0.35897436 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.32051282 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.29487179 0.50000000 0.50000000 1.0 0.28205128 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.25641026 0.50000000 0.50000000 1.0 0.24358974 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.21794872 0.50000000 0.50000000 1.0 0.20512821 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.17948718 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.14102564 0.50000000 0.50000000 1.0 0.12820513 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.10256410 0.50000000 0.50000000 1.0 0.08974359 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.06410256 0.50000000 0.50000000 1.0 0.05128205 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.02564103 0.50000000 0.50000000 1.0 0.01282051 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47058824 0.50000000 1.0 0.00000000 0.44117647 0.50000000 1.0 0.00000000 0.41176471 0.50000000 1.0 0.00000000 0.38235294 0.50000000 1.0 0.00000000 0.35294118 0.50000000 1.0 0.00000000 0.32352941 0.50000000 1.0 0.00000000 0.29411765 0.50000000 1.0 0.00000000 0.26470588 0.50000000 1.0 0.00000000 0.23529412 0.50000000 1.0 0.00000000 0.20588235 0.50000000 1.0 0.00000000 0.17647059 0.50000000 1.0 0.00000000 0.14705882 0.50000000 1.0 0.00000000 0.11764706 0.50000000 1.0 0.00000000 0.08823529 0.50000000 1.0 0.00000000 0.05882353 0.50000000 1.0 0.00000000 0.02941176 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.04545455 1.0 -0.00000000 0.50000000 0.09090909 1.0 0.00000000 0.50000000 0.13636364 1.0 -0.00000000 0.50000000 0.18181818 1.0 0.00000000 0.50000000 0.22727273 1.0 0.00000000 0.50000000 0.27272727 1.0 0.00000000 0.50000000 0.31818182 1.0 -0.00000000 0.50000000 0.36363636 1.0 -0.00000000 0.50000000 0.40909091 1.0 0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 -0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 -0.00000000 0.31818182 1.0 0.50000000 -0.00000000 0.27272727 1.0 0.50000000 -0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 -0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 -0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.04545455 1.0 0.50000000 0.50000000 0.09090909 1.0 0.50000000 0.50000000 0.13636364 1.0 0.50000000 0.50000000 0.18181818 1.0 0.50000000 0.50000000 0.22727273 1.0 0.50000000 0.50000000 0.27272727 1.0 0.50000000 0.50000000 0.31818182 1.0 0.50000000 0.50000000 0.36363636 1.0 0.50000000 0.50000000 0.40909091 1.0 0.50000000 0.50000000 0.45454545 1.0 0.50000000 0.50000000 0.50000000 1.0