! Pwscf input file created with ciftopw.py ! Compound: Cu2PbO2 &control calculation = 'bands' prefix = 'Cu2PbO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0320051707317077 celldm(2) = 1.0000000000000000 celldm(3) = 1.0303044372017203 celldm(4) = 0.4768704395874465 celldm(5) = 0.4768704395874465 celldm(6) = -0.0081031137314194 nat = 10 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 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 351 0.00000000 0.00000000 0.00000000 1.0 0.01180907 0.01180907 0.00580205 1.0 0.02361814 0.02361814 0.01160411 1.0 0.03542721 0.03542721 0.01740616 1.0 0.04723629 0.04723629 0.02320821 1.0 0.05904536 0.05904536 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