! Pwscf input file created with ciftopw.py ! Compound: Ba3Pb5 &control calculation = 'bands' prefix = 'Ba3Pb5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5710786365043479 celldm(2) = 1.0000000000000002 celldm(3) = 1.5832333648951893 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2061469484663155 nat = 16 ntyp = 2 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 Ba 137.3270 Ba.rel-pbe-spn-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 234 0.00000000 0.00000000 0.00000000 1.0 0.01429459 0.01429459 0.00000000 1.0 0.02858919 0.02858919 0.00000000 1.0 0.04288378 0.04288378 0.00000000 1.0 0.05717837 0.05717837 0.00000000 1.0 0.07147296 0.07147296 0.00000000 1.0 0.08576756 0.08576756 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