! Pwscf input file created with ciftopw.py ! Compound: Pb &control calculation = 'bands' prefix = 'Pb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7854319161181955 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7800751691129881 celldm(5) = 0.7800751691129881 celldm(6) = 0.7800751691129882 nat = 2 ntyp = 1 ecutwfc = 47.00000000 ecutrho = 212.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.04411765 -0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.07352941 -0.00000000 0.00000000 1.0 0.08823529 -0.00000000 0.00000000 1.0 0.10294118 -0.00000000 -0.00000000 1.0 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