! Pwscf input file created with ciftopw.py ! Compound: AgI &control calculation = 'bands' prefix = 'AgI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1447190125899986 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 184.00000000 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 I 126.9045 I.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 285 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01351351 0.00000000 1.0 0.00000000 0.02702703 0.00000000 1.0 0.00000000 0.04054054 0.00000000 1.0 0.00000000 0.05405405 0.00000000 1.0 0.00000000 0.06756757 0.00000000 1.0 0.00000000 0.08108108 0.00000000 1.0 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