! Pwscf input file created with pymatgen.py ! Compound: SnBi &control calculation = 'bands' prefix = 'SnBi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5317422117538353 celldm(2) = 1.0000000000000002 celldm(3) = 1.0056805105019080 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4791951340682356 nat = 8 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 457.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.00965776 0.00965776 0.00000000 1.0 0.01931552 0.01931552 0.00000000 1.0 0.02897329 0.02897329 0.00000000 1.0 0.03863105 0.03863105 0.00000000 1.0 0.04828881 0.04828881 0.00000000 1.0 0.05794657 0.05794657 0.00000000 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