! Pwscf input file created with ciftopw.py ! Compound: Li2PbO3 &control calculation = 'bands' prefix = 'Li2PbO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1510140474771742 celldm(2) = 1.0000000000000000 celldm(3) = 1.0193448237755149 celldm(4) = 0.1834187465722596 celldm(5) = 0.1834187465722596 celldm(6) = -0.4862208330655928 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 331 0.00000000 0.00000000 0.00000000 1.0 0.00820546 0.00820546 0.00153415 1.0 0.01641092 0.01641092 0.00306830 1.0 0.02461637 0.02461637 0.00460245 1.0 0.03282183 0.03282183 0.00613660 1.0 0.04102729 0.04102729 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