! Pwscf input file created with pymatgen.py ! Compound: Bi8Se9 &control calculation = 'bands' prefix = 'Bi8Se9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 61.3322914592761137 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9917855979445385 celldm(5) = 0.9917855979445385 celldm(6) = 0.9917855979445385 nat = 17 ntyp = 2 ecutwfc = 31.00000000 ecutrho = 124.00000000 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 Se 78.9600 Se_MT_PBE.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.03409091 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.05681818 0.00000000 0.00000000 1.0 0.06818182 0.00000000 0.00000000 1.0 0.07954545 0.00000000 0.00000000 1.0 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