! Pwscf input file created with ciftopw.py ! Compound: Li4PbO4 &control calculation = 'bands' prefix = 'Li4PbO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4567390390190003 celldm(2) = 1.0000000000000002 celldm(3) = 1.1784652106442042 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1295580095836698 nat = 18 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 328 0.00000000 0.00000000 0.00000000 1.0 0.01135003 0.01135003 0.00000000 1.0 0.02270005 0.02270005 0.00000000 1.0 0.03405008 0.03405008 0.00000000 1.0 0.04540010 0.04540010 0.00000000 1.0 0.05675013 0.05675013 0.00000000 1.0 0.06810016 0.06810016 0.00000000 1.0 0.07945018 0.07945018 0.00000000 1.0 0.09080021 0.09080021 0.00000000 1.0 0.10215023 0.10215023 0.00000000 1.0 0.11350026 0.11350026 0.00000000 1.0 0.12485029 0.12485029 0.00000000 1.0 0.13620031 0.13620031 0.00000000 1.0 0.14755034 0.14755034 0.00000000 1.0 0.15890036 0.15890036 0.00000000 1.0 0.17025039 0.17025039 0.00000000 1.0 0.18160042 0.18160042 0.00000000 1.0 0.19295044 0.19295044 0.00000000 1.0 0.20430047 0.20430047 0.00000000 1.0 0.21565049 0.21565049 0.00000000 1.0 0.22700052 0.22700052 0.00000000 1.0 0.23835055 0.23835055 0.00000000 1.0 0.24970057 0.24970057 0.00000000 1.0 0.26105060 0.26105060 0.00000000 1.0 0.27240062 0.27240062 0.00000000 1.0 0.28375065 0.28375065 0.00000000 1.0 0.29510068 0.29510068 0.00000000 1.0 0.30645070 0.30645070 0.00000000 1.0 0.31780073 0.31780073 0.00000000 1.0 0.32915076 0.32915076 0.00000000 1.0 0.34050078 0.34050078 0.00000000 1.0 0.35185081 0.35185081 0.00000000 1.0 0.36320083 0.36320083 0.00000000 1.0 0.37455086 0.37455086 0.00000000 1.0 0.38590089 0.38590089 0.00000000 1.0 0.39725091 0.39725091 0.00000000 1.0 0.40860094 0.40860094 0.00000000 1.0 0.41995096 0.41995096 0.00000000 1.0 0.43130099 0.43130099 0.00000000 1.0 0.44265102 0.44265102 0.00000000 1.0 0.44265102 0.44265102 0.00000000 1.0 0.42562598 0.44485675 0.00000000 1.0 0.40860094 0.44706248 0.00000000 1.0 0.39157590 0.44926821 0.00000000 1.0 0.37455086 0.45147394 0.00000000 1.0 0.35752582 0.45367967 0.00000000 1.0 0.34050078 0.45588540 0.00000000 1.0 0.32347574 0.45809113 0.00000000 1.0 0.30645070 0.46029686 0.00000000 1.0 0.28942566 0.46250259 0.00000000 1.0 0.27240062 0.46470832 0.00000000 1.0 0.25537559 0.46691405 0.00000000 1.0 0.23835055 0.46911978 0.00000000 1.0 0.22132551 0.47132551 0.00000000 1.0 0.20430047 0.47353124 0.00000000 1.0 0.18727543 0.47573697 0.00000000 1.0 0.17025039 0.47794270 0.00000000 1.0 0.15322535 0.48014843 0.00000000 1.0 0.13620031 0.48235416 0.00000000 1.0 0.11917527 0.48455989 0.00000000 1.0 0.10215023 0.48676562 0.00000000 1.0 0.08512520 0.48897135 0.00000000 1.0 0.06810016 0.49117708 0.00000000 1.0 0.05107512 0.49338281 0.00000000 1.0 0.03405008 0.49558854 0.00000000 1.0 0.01702504 0.49779427 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02000000 1.0 0.00000000 0.50000000 0.04000000 1.0 0.00000000 0.50000000 0.06000000 1.0 0.00000000 0.50000000 0.08000000 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.12000000 1.0 0.00000000 0.50000000 0.14000000 1.0 0.00000000 0.50000000 0.16000000 1.0 0.00000000 0.50000000 0.18000000 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.22000000 1.0 0.00000000 0.50000000 0.24000000 1.0 0.00000000 0.50000000 0.26000000 1.0 0.00000000 0.50000000 0.28000000 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.32000000 1.0 0.00000000 0.50000000 0.34000000 1.0 0.00000000 0.50000000 0.36000000 1.0 0.00000000 0.50000000 0.38000000 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.42000000 1.0 0.00000000 0.50000000 0.44000000 1.0 0.00000000 0.50000000 0.46000000 1.0 0.00000000 0.50000000 0.48000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01702504 0.49779427 0.50000000 1.0 0.03405008 0.49558854 0.50000000 1.0 0.05107512 0.49338281 0.50000000 1.0 0.06810016 0.49117708 0.50000000 1.0 0.08512520 0.48897135 0.50000000 1.0 0.10215023 0.48676562 0.50000000 1.0 0.11917527 0.48455989 0.50000000 1.0 0.13620031 0.48235416 0.50000000 1.0 0.15322535 0.48014843 0.50000000 1.0 0.17025039 0.47794270 0.50000000 1.0 0.18727543 0.47573697 0.50000000 1.0 0.20430047 0.47353124 0.50000000 1.0 0.22132551 0.47132551 0.50000000 1.0 0.23835055 0.46911978 0.50000000 1.0 0.25537559 0.46691405 0.50000000 1.0 0.27240062 0.46470832 0.50000000 1.0 0.28942566 0.46250259 0.50000000 1.0 0.30645070 0.46029686 0.50000000 1.0 0.32347574 0.45809113 0.50000000 1.0 0.34050078 0.45588540 0.50000000 1.0 0.35752582 0.45367967 0.50000000 1.0 0.37455086 0.45147394 0.50000000 1.0 0.39157590 0.44926821 0.50000000 1.0 0.40860094 0.44706248 0.50000000 1.0 0.42562598 0.44485675 0.50000000 1.0 0.44265102 0.44265102 0.50000000 1.0 0.44265102 0.44265102 0.50000000 1.0 0.43130099 0.43130099 0.50000000 1.0 0.41995096 0.41995096 0.50000000 1.0 0.40860094 0.40860094 0.50000000 1.0 0.39725091 0.39725091 0.50000000 1.0 0.38590089 0.38590089 0.50000000 1.0 0.37455086 0.37455086 0.50000000 1.0 0.36320083 0.36320083 0.50000000 1.0 0.35185081 0.35185081 0.50000000 1.0 0.34050078 0.34050078 0.50000000 1.0 0.32915076 0.32915076 0.50000000 1.0 0.31780073 0.31780073 0.50000000 1.0 0.30645070 0.30645070 0.50000000 1.0 0.29510068 0.29510068 0.50000000 1.0 0.28375065 0.28375065 0.50000000 1.0 0.27240062 0.27240062 0.50000000 1.0 0.26105060 0.26105060 0.50000000 1.0 0.24970057 0.24970057 0.50000000 1.0 0.23835055 0.23835055 0.50000000 1.0 0.22700052 0.22700052 0.50000000 1.0 0.21565049 0.21565049 0.50000000 1.0 0.20430047 0.20430047 0.50000000 1.0 0.19295044 0.19295044 0.50000000 1.0 0.18160042 0.18160042 0.50000000 1.0 0.17025039 0.17025039 0.50000000 1.0 0.15890036 0.15890036 0.50000000 1.0 0.14755034 0.14755034 0.50000000 1.0 0.13620031 0.13620031 0.50000000 1.0 0.12485029 0.12485029 0.50000000 1.0 0.11350026 0.11350026 0.50000000 1.0 0.10215023 0.10215023 0.50000000 1.0 0.09080021 0.09080021 0.50000000 1.0 0.07945018 0.07945018 0.50000000 1.0 0.06810016 0.06810016 0.50000000 1.0 0.05675013 0.05675013 0.50000000 1.0 0.04540010 0.04540010 0.50000000 1.0 0.03405008 0.03405008 0.50000000 1.0 0.02270005 0.02270005 0.50000000 1.0 0.01135003 0.01135003 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48000000 1.0 -0.00000000 0.00000000 0.46000000 1.0 -0.00000000 0.00000000 0.44000000 1.0 -0.00000000 0.00000000 0.42000000 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.38000000 1.0 -0.00000000 0.00000000 0.36000000 1.0 -0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.32000000 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.28000000 1.0 -0.00000000 0.00000000 0.26000000 1.0 -0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.22000000 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.18000000 1.0 -0.00000000 0.00000000 0.16000000 1.0 -0.00000000 0.00000000 0.14000000 1.0 -0.00000000 0.00000000 0.12000000 1.0 -0.00000000 0.00000000 0.10000000 1.0 0.00000000 -0.00000000 0.08000000 1.0 0.00000000 -0.00000000 0.06000000 1.0 -0.00000000 0.00000000 0.04000000 1.0 -0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01315789 0.01315789 0.00000000 1.0 -0.02631579 0.02631579 0.00000000 1.0 -0.03947368 0.03947368 0.00000000 1.0 -0.05263158 0.05263158 0.00000000 1.0 -0.06578947 0.06578947 0.00000000 1.0 -0.07894737 0.07894737 0.00000000 1.0 -0.09210526 0.09210526 0.00000000 1.0 -0.10526316 0.10526316 0.00000000 1.0 -0.11842105 0.11842105 0.00000000 1.0 -0.13157895 0.13157895 0.00000000 1.0 -0.14473684 0.14473684 0.00000000 1.0 -0.15789474 0.15789474 0.00000000 1.0 -0.17105263 0.17105263 0.00000000 1.0 -0.18421053 0.18421053 0.00000000 1.0 -0.19736842 0.19736842 0.00000000 1.0 -0.21052632 0.21052632 0.00000000 1.0 -0.22368421 0.22368421 0.00000000 1.0 -0.23684211 0.23684211 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26315789 0.26315789 0.00000000 1.0 -0.27631579 0.27631579 0.00000000 1.0 -0.28947368 0.28947368 0.00000000 1.0 -0.30263158 0.30263158 0.00000000 1.0 -0.31578947 0.31578947 0.00000000 1.0 -0.32894737 0.32894737 0.00000000 1.0 -0.34210526 0.34210526 0.00000000 1.0 -0.35526316 0.35526316 0.00000000 1.0 -0.36842105 0.36842105 0.00000000 1.0 -0.38157895 0.38157895 0.00000000 1.0 -0.39473684 0.39473684 0.00000000 1.0 -0.40789474 0.40789474 0.00000000 1.0 -0.42105263 0.42105263 0.00000000 1.0 -0.43421053 0.43421053 0.00000000 1.0 -0.44736842 0.44736842 0.00000000 1.0 -0.46052632 0.46052632 0.00000000 1.0 -0.47368421 0.47368421 0.00000000 1.0 -0.48684211 0.48684211 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48853020 0.51146980 0.00000000 1.0 -0.47706041 0.52293959 0.00000000 1.0 -0.46559061 0.53440939 0.00000000 1.0 -0.45412081 0.54587919 0.00000000 1.0 -0.44265102 0.55734898 0.00000000 1.0 -0.44265102 0.55734898 0.00000000 1.0 -0.44265102 0.55734898 0.02000000 1.0 -0.44265102 0.55734898 0.04000000 1.0 -0.44265102 0.55734898 0.06000000 1.0 -0.44265102 0.55734898 0.08000000 1.0 -0.44265102 0.55734898 0.10000000 1.0 -0.44265102 0.55734898 0.12000000 1.0 -0.44265102 0.55734898 0.14000000 1.0 -0.44265102 0.55734898 0.16000000 1.0 -0.44265102 0.55734898 0.18000000 1.0 -0.44265102 0.55734898 0.20000000 1.0 -0.44265102 0.55734898 0.22000000 1.0 -0.44265102 0.55734898 0.24000000 1.0 -0.44265102 0.55734898 0.26000000 1.0 -0.44265102 0.55734898 0.28000000 1.0 -0.44265102 0.55734898 0.30000000 1.0 -0.44265102 0.55734898 0.32000000 1.0 -0.44265102 0.55734898 0.34000000 1.0 -0.44265102 0.55734898 0.36000000 1.0 -0.44265102 0.55734898 0.38000000 1.0 -0.44265102 0.55734898 0.40000000 1.0 -0.44265102 0.55734898 0.42000000 1.0 -0.44265102 0.55734898 0.44000000 1.0 -0.44265102 0.55734898 0.46000000 1.0 -0.44265102 0.55734898 0.48000000 1.0 -0.44265102 0.55734898 0.50000000 1.0 -0.44265102 0.55734898 0.50000000 1.0 -0.45412081 0.54587919 0.50000000 1.0 -0.46559061 0.53440939 0.50000000 1.0 -0.47706041 0.52293959 0.50000000 1.0 -0.48853020 0.51146980 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48000000 1.0 -0.50000000 0.50000000 0.46000000 1.0 -0.50000000 0.50000000 0.44000000 1.0 -0.50000000 0.50000000 0.42000000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.38000000 1.0 -0.50000000 0.50000000 0.36000000 1.0 -0.50000000 0.50000000 0.34000000 1.0 -0.50000000 0.50000000 0.32000000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.28000000 1.0 -0.50000000 0.50000000 0.26000000 1.0 -0.50000000 0.50000000 0.24000000 1.0 -0.50000000 0.50000000 0.22000000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.18000000 1.0 -0.50000000 0.50000000 0.16000000 1.0 -0.50000000 0.50000000 0.14000000 1.0 -0.50000000 0.50000000 0.12000000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.08000000 1.0 -0.50000000 0.50000000 0.06000000 1.0 -0.50000000 0.50000000 0.04000000 1.0 -0.50000000 0.50000000 0.02000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01315789 0.01315789 0.50000000 1.0 -0.02631579 0.02631579 0.50000000 1.0 -0.03947368 0.03947368 0.50000000 1.0 -0.05263158 0.05263158 0.50000000 1.0 -0.06578947 0.06578947 0.50000000 1.0 -0.07894737 0.07894737 0.50000000 1.0 -0.09210526 0.09210526 0.50000000 1.0 -0.10526316 0.10526316 0.50000000 1.0 -0.11842105 0.11842105 0.50000000 1.0 -0.13157895 0.13157895 0.50000000 1.0 -0.14473684 0.14473684 0.50000000 1.0 -0.15789474 0.15789474 0.50000000 1.0 -0.17105263 0.17105263 0.50000000 1.0 -0.18421053 0.18421053 0.50000000 1.0 -0.19736842 0.19736842 0.50000000 1.0 -0.21052632 0.21052632 0.50000000 1.0 -0.22368421 0.22368421 0.50000000 1.0 -0.23684211 0.23684211 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26315789 0.26315789 0.50000000 1.0 -0.27631579 0.27631579 0.50000000 1.0 -0.28947368 0.28947368 0.50000000 1.0 -0.30263158 0.30263158 0.50000000 1.0 -0.31578947 0.31578947 0.50000000 1.0 -0.32894737 0.32894737 0.50000000 1.0 -0.34210526 0.34210526 0.50000000 1.0 -0.35526316 0.35526316 0.50000000 1.0 -0.36842105 0.36842105 0.50000000 1.0 -0.38157895 0.38157895 0.50000000 1.0 -0.39473684 0.39473684 0.50000000 1.0 -0.40789474 0.40789474 0.50000000 1.0 -0.42105263 0.42105263 0.50000000 1.0 -0.43421053 0.43421053 0.50000000 1.0 -0.44736842 0.44736842 0.50000000 1.0 -0.46052632 0.46052632 0.50000000 1.0 -0.47368421 0.47368421 0.50000000 1.0 -0.48684211 0.48684211 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0