! Pwscf input file created with pymatgen.py ! Compound: Bi2Se3 &control calculation = 'bands' prefix = 'Bi2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.5809742228706938 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9115522550413994 celldm(5) = 0.9115522550413994 celldm(6) = 0.9115522550413994 nat = 5 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 286 0.00000000 0.00000000 0.00000000 1.0 0.01111111 -0.00000000 -0.00000000 1.0 0.02222222 -0.00000000 -0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 -0.00000000 -0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.07777778 0.00000000 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