! Pwscf input file created with ciftopw.py ! Compound: Sc7CoBr12 &control calculation = 'bands' prefix = 'Sc7CoBr12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2273874346403915 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2925398786876598 celldm(5) = -0.2925398786876598 celldm(6) = -0.2925398786876593 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 402.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 194 0.00000000 0.00000000 0.00000000 1.0 0.01432723 -0.02270981 0.01432723 1.0 0.02865446 -0.04541961 0.02865446 1.0 0.04298170 -0.06812942 0.04298170 1.0 0.05730893 -0.09083922 0.05730893 1.0 0.07163616 -0.11354903 0.07163616 1.0 0.08596339 -0.13625883 0.08596339 1.0 0.10029062 -0.15896864 0.10029062 1.0 0.11461785 -0.18167844 0.11461785 1.0 0.12894509 -0.20438825 0.12894509 1.0 0.14327232 -0.22709805 0.14327232 1.0 0.15759955 -0.24980786 0.15759955 1.0 0.17192678 -0.27251766 0.17192678 1.0 0.18625401 -0.29522747 0.18625401 1.0 0.20058125 -0.31793727 0.20058125 1.0 0.21490848 -0.34064708 0.21490848 1.0 0.22923571 -0.36335688 0.22923571 1.0 0.24356294 -0.38606669 0.24356294 1.0 0.25789017 -0.40877649 0.25789017 1.0 0.27221741 -0.43148630 0.27221741 1.0 0.28654464 -0.45419610 0.28654464 1.0 0.30087187 -0.47690591 0.30087187 1.0 0.31519910 -0.49961571 0.31519910 1.0 0.32952633 -0.52232552 0.32952633 1.0 0.34385356 -0.54503532 0.34385356 1.0 0.35818080 -0.56774513 0.35818080 1.0 0.37250803 -0.59045493 0.37250803 1.0 0.38683526 -0.61316474 0.38683526 1.0 0.38683526 -0.61316474 0.38683526 1.0 0.39626565 -0.60373435 0.39626565 1.0 0.40569605 -0.59430395 0.40569605 1.0 0.41512644 -0.58487356 0.41512644 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