! Pwscf input file created with ciftopw.py ! Compound: Cs7Au5O2 &control calculation = 'bands' prefix = 'Cs7Au5O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.4915252388660427 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8308648975693773 celldm(5) = -0.5693926814423574 celldm(6) = 0.4002575790117350 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 424.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 237 0.00000000 0.00000000 0.00000000 1.0 -0.00933990 0.00933990 0.00933990 1.0 -0.01867981 0.01867981 0.01867981 1.0 -0.02801971 0.02801971 0.02801971 1.0 -0.03735962 0.03735962 0.03735962 1.0 -0.04669952 0.04669952 0.04669952 1.0 -0.05603943 0.05603943 0.05603943 1.0 -0.06537933 0.06537933 0.06537933 1.0 -0.07471924 0.07471924 0.07471924 1.0 -0.08405914 0.08405914 0.08405914 1.0 -0.09339905 0.09339905 0.09339905 1.0 -0.10273895 0.10273895 0.10273895 1.0 -0.11207886 0.11207886 0.11207886 1.0 -0.12141876 0.12141876 0.12141876 1.0 -0.13075867 0.13075867 0.13075867 1.0 -0.14009857 0.14009857 0.14009857 1.0 -0.14943848 0.14943848 0.14943848 1.0 -0.15877838 0.15877838 0.15877838 1.0 -0.16811828 0.16811828 0.16811828 1.0 -0.17745819 0.17745819 0.17745819 1.0 -0.18679809 0.18679809 0.18679809 1.0 -0.19613800 0.19613800 0.19613800 1.0 -0.20547790 0.20547790 0.20547790 1.0 -0.21481781 0.21481781 0.21481781 1.0 -0.22415771 0.22415771 0.22415771 1.0 -0.23349762 0.23349762 0.23349762 1.0 -0.24283752 0.24283752 0.24283752 1.0 -0.25217743 0.25217743 0.25217743 1.0 -0.26151733 0.26151733 0.26151733 1.0 -0.27085724 0.27085724 0.27085724 1.0 -0.28019714 0.28019714 0.28019714 1.0 -0.28019714 0.28019714 0.28019714 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