! Pwscf input file created with pymatgen.py ! Compound: BrCl &control calculation = 'bands' prefix = 'BrCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4564478246412342 celldm(2) = 1.0000000000000002 celldm(3) = 2.1161835205236232 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3360513147923467 nat = 4 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 Cl 35.4530 Cl.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 386 0.00000000 0.00000000 0.00000000 1.0 0.00719687 0.00719687 0.00000000 1.0 0.01439374 0.01439374 0.00000000 1.0 0.02159060 0.02159060 0.00000000 1.0 0.02878747 0.02878747 0.00000000 1.0 0.03598434 0.03598434 0.00000000 1.0 0.04318121 0.04318121 0.00000000 1.0 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