! Pwscf input file created with pymatgen.py ! Compound: Bi2Te3 &control calculation = 'bands' prefix = 'Bi2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.4044104067248071 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.9074829936109093 celldm(5) = 0.9074829936109093 celldm(6) = 0.9074829936109092 nat = 5 ntyp = 2 ecutwfc = 36.00000000 ecutrho = 142.00000000 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 Te 127.6000 Te_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08333333 0.00000000 -0.00000000 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