! Pwscf input file created with pymatgen.py ! Compound: Sr2Bi &control calculation = 'bands' prefix = 'Sr2Bi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.9966663330982009 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8616245652354881 celldm(5) = -0.8616245652354881 celldm(6) = 0.7232491304709763 nat = 6 ntyp = 2 ecutwfc = 40.00000000 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 Bi 208.9804 Bi_MT_PBE.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01111111 1.0 0.00000000 0.00000000 0.02222222 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.04444444 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 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