! Pwscf input file created with pymatgen.py ! Compound: PbO &control calculation = 'bands' prefix = 'PbO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4446615204230984 celldm(2) = 1.1219912363192541 celldm(3) = 1.1224514296004322 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 ATOMIC_POSITIONS crystal K_POINTS crystal 274 0.50000000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.45312500 -0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.42187500 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 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