! Pwscf input file created with pymatgen.py ! Compound: ZrBi2 &control calculation = 'bands' prefix = 'ZrBi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5022121763300005 celldm(2) = 2.5642317380352644 celldm(3) = 3.9017632241813600 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.08750000 0.00000000 0.00000000 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