! Pwscf input file created with ciftopw.py ! Compound: Br &control calculation = 'bands' prefix = 'Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3097503284541787 celldm(2) = 1.0000000000000000 celldm(3) = 1.0103410715816770 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8652809293081302 nat = 4 ntyp = 1 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.00705411 0.00705411 0.00000000 1.0 0.01410822 0.01410822 0.00000000 1.0 0.02116233 0.02116233 0.00000000 1.0 0.02821644 0.02821644 0.00000000 1.0 0.03527054 0.03527054 0.00000000 1.0 0.04232465 0.04232465 0.00000000 1.0 0.04937876 0.04937876 0.00000000 1.0 0.05643287 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