! Pwscf input file created with ciftopw.py ! Compound: Bi &control calculation = 'bands' prefix = 'Bi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2864661024256563 celldm(2) = 1.0000000000000000 celldm(3) = 1.0163467046758623 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4813288937479891 nat = 8 ntyp = 1 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.01022833 0.01022833 0.00000000 1.0 0.02045665 0.02045665 0.00000000 1.0 0.03068498 0.03068498 0.00000000 1.0 0.04091330 0.04091330 0.00000000 1.0 0.05114163 0.05114163 0.00000000 1.0 0.06136996 0.06136996 0.00000000 1.0 0.07159828 0.07159828 0.00000000 1.0 0.08182661 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