! Pwscf input file created with pymatgen.py ! Compound: SrPb &control calculation = 'bands' prefix = 'SrPb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4905464441695475 celldm(2) = 1.0000000000000002 celldm(3) = 0.7032075366864368 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7118184898265455 nat = 4 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 263.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 356 0.00000000 0.00000000 0.00000000 1.0 0.00789424 0.00789424 0.00000000 1.0 0.01578849 0.01578849 0.00000000 1.0 0.02368273 0.02368273 0.00000000 1.0 0.03157698 0.03157698 0.00000000 1.0 0.03947122 0.03947122 0.00000000 1.0 0.04736547 0.04736547 0.00000000 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