! Pwscf input file created with ciftopw.py ! Compound: Ag2PbO2 &control calculation = 'bands' prefix = 'Ag2PbO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5996073966822824 celldm(2) = 1.0000000000000000 celldm(3) = 0.9901033117234970 celldm(4) = 0.4620464686844901 celldm(5) = 0.4620464686844901 celldm(6) = -0.0053536530641684 nat = 10 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 Pb 207.2000 Pb.rel-pbe-dn-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 0.01044763 0.01044763 0.00032975 1.0 0.02089526 0.02089526 0.00065951 1.0 0.03134289 0.03134289 0.00098926 1.0 0.04179053 0.04179053 0.00131902 1.0 0.05223816 0.05223816 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