! Pwscf input file created with pymatgen.py ! Compound: BiBr &control calculation = 'bands' prefix = 'BiBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 36.4161686229649533 celldm(2) = 1.0000000000000000 celldm(3) = 1.0410154197666510 celldm(4) = 0.9395391142449288 celldm(5) = 0.9395391142449288 celldm(6) = 0.9746628204684037 nat = 16 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 293 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05769231 0.05769231 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.09615385 0.09615385 -0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.13461538 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