! Pwscf input file created with ciftopw.py ! Compound: AlBi2Se2BrCl4 &control calculation = 'bands' prefix = 'AlBi2Se2BrCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9833624074244991 celldm(2) = 1.1996943453897095 celldm(3) = 1.6709118695873668 celldm(4) = 0.3568032182260785 celldm(5) = 0.2847181199087245 celldm(6) = 0.3012217659937921 nat = 20 ntyp = 5 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 173 0.50000000 -0.00000000 0.00000000 1.0 0.48000000 -0.00000000 0.00000000 1.0 0.46000000 -0.00000000 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