! Pwscf input file created with pymatgen.py ! Compound: AgBr &control calculation = 'bands' prefix = 'AgBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5211094362199997 celldm(2) = 0.9600502512562815 celldm(3) = 1.3851758793969851 celldm(4) = 0.1027925367872465 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 327 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.03448276 1.0 0.00000000 0.00000000 0.05172414 1.0 0.00000000 0.00000000 0.06896552 1.0 0.00000000 0.00000000 0.08620690 1.0 0.00000000 0.00000000 0.10344828 1.0 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