! Pwscf input file created with ciftopw.py ! Compound: AgClO2 &control calculation = 'bands' prefix = 'AgClO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1511507489216690 celldm(2) = 1.0000000000000002 celldm(3) = 1.5486610412879394 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0098358276741493 nat = 8 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.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 392 0.00000000 0.00000000 0.00000000 1.0 0.00952173 0.00952173 0.00000000 1.0 0.01904346 0.01904346 0.00000000 1.0 0.02856519 0.02856519 0.00000000 1.0 0.03808692 0.03808692 0.00000000 1.0 0.04760865 0.04760865 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