! Pwscf input file created with pymatgen.py ! Compound: BiBr3 &control calculation = 'bands' prefix = 'BiBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6760158199997512 celldm(2) = 1.0000000000000000 celldm(3) = 0.9463818606975870 celldm(4) = 0.1768660407400476 celldm(5) = 0.1768660407400476 celldm(6) = -0.4983455297843373 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 457.00000000 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.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 257 0.00000000 0.00000000 0.00000000 1.0 0.01076456 0.01076456 0.00180180 1.0 0.02152912 0.02152912 0.00360361 1.0 0.03229368 0.03229368 0.00540541 1.0 0.04305825 0.04305825 0.00720721 1.0 0.05382281 0.05382281 0.00900901 1.0 0.06458737 0.06458737 0.01081082 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