! Pwscf input file created with ciftopw.py ! Compound: AlBiBr6 &control calculation = 'bands' prefix = 'AlBiBr6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5376620333769999 celldm(2) = 1.0016898479136880 celldm(3) = 1.2659560639542442 celldm(4) = -0.2451381820106779 celldm(5) = -0.2189948062617257 celldm(6) = -0.1643590084510376 nat = 16 ntyp = 3 ecutwfc = 50.00000000 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 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 176 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 0.00000000 1.0 0.00000000 -0.45454545 0.00000000 1.0 0.00000000 -0.43181818 0.00000000 1.0 0.00000000 -0.40909091 -0.00000000 1.0 0.00000000 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