! Pwscf input file created with pymatgen.py ! Compound: SeBr &control calculation = 'bands' prefix = 'SeBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1097110844167446 celldm(2) = 1.0000000000000002 celldm(3) = 3.2783603093245239 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2347869603570347 nat = 8 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 Se 78.9600 Se.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 334 0.00000000 0.00000000 0.00000000 1.0 0.00843600 0.00843600 0.00000000 1.0 0.01687201 0.01687201 0.00000000 1.0 0.02530801 0.02530801 0.00000000 1.0 0.03374401 0.03374401 0.00000000 1.0 0.04218002 0.04218002 0.00000000 1.0 0.05061602 0.05061602 0.00000000 1.0 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