! Pwscf input file created with ciftopw.py ! Compound: AgF2 &control calculation = 'bands' prefix = 'AgF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6360477697300002 celldm(2) = 0.7308533916849015 celldm(3) = 1.1945347160162583 celldm(4) = 0.5301895421569683 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.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 346 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01470588 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.04411765 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.07352941 1.0 0.00000000 0.00000000 0.08823529 1.0 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