! Pwscf input file created with ciftopw.py ! Compound: Bi2Te3 &control calculation = 'bands' prefix = 'Bi2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.7973588439053394 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9123624111258678 celldm(5) = 0.9123624111258678 celldm(6) = 0.9123624111258678 nat = 5 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 457.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 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 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