! 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) = 5.1109478756548947 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 1 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 478 0.00000000 0.00000000 0.00000000 1.0 0.00495050 -0.00495050 0.00495050 1.0 0.00990099 -0.00990099 0.00990099 1.0 0.01485149 -0.01485149 0.01485149 1.0 0.01980198 -0.01980198 0.01980198 1.0 0.02475248 -0.02475248 0.02475248 1.0 0.02970297 -0.02970297 0.02970297 1.0 0.03465347 -0.03465347 0.03465347 1.0 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