! Pwscf input file created with ciftopw.py ! Compound: Ge4PbO9 &control calculation = 'bands' prefix = 'Ge4PbO9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8422625270476125 celldm(2) = 1.0000000000000000 celldm(3) = 0.6818716293299822 celldm(4) = 0.2273085433212828 celldm(5) = 0.2273085433212828 celldm(6) = -0.4186261278706659 nat = 14 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01101418 0.01101418 0.00170715 1.0 0.02202836 0.02202836 0.00341429 1.0 0.03304253 0.03304253 0.00512144 1.0 0.04405671 0.04405671 0.00682858 1.0 0.05507089 0.05507089 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