! Pwscf input file created with ciftopw.py ! Compound: LiBi(PdO2)2 &control calculation = 'bands' prefix = 'LiBixPdO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0597073373801003 celldm(2) = 1.0000000000000000 celldm(3) = 0.6302652331823640 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 545.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 0.00000000 0.08695652 0.00000000 1.0 0.00000000 0.10869565 0.00000000 1.0 0.00000000 0.13043478 0.00000000 1.0 0.00000000 0.15217391 0.00000000 1.0 0.00000000 0.17391304 0.00000000 1.0 0.00000000 0.19565217 0.00000000 1.0 0.00000000 0.21739130 0.00000000 1.0 0.00000000 0.23913043 0.00000000 1.0 0.00000000 0.26086957 0.00000000 1.0 0.00000000 0.28260870 0.00000000 1.0 0.00000000 0.30434783 0.00000000 1.0 0.00000000 0.32608696 0.00000000 1.0 0.00000000 0.34782609 0.00000000 1.0 0.00000000 0.36956522 0.00000000 1.0 0.00000000 0.39130435 0.00000000 1.0 0.00000000 0.41304348 0.00000000 1.0 0.00000000 0.43478261 0.00000000 1.0 0.00000000 0.45652174 0.00000000 1.0 0.00000000 0.47826087 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02173913 0.50000000 0.00000000 1.0 0.04347826 0.50000000 0.00000000 1.0 0.06521739 0.50000000 0.00000000 1.0 0.08695652 0.50000000 0.00000000 1.0 0.10869565 0.50000000 0.00000000 1.0 0.13043478 0.50000000 0.00000000 1.0 0.15217391 0.50000000 0.00000000 1.0 0.17391304 0.50000000 0.00000000 1.0 0.19565217 0.50000000 0.00000000 1.0 0.21739130 0.50000000 0.00000000 1.0 0.23913043 0.50000000 0.00000000 1.0 0.26086957 0.50000000 0.00000000 1.0 0.28260870 0.50000000 0.00000000 1.0 0.30434783 0.50000000 0.00000000 1.0 0.32608696 0.50000000 0.00000000 1.0 0.34782609 0.50000000 0.00000000 1.0 0.36956522 0.50000000 0.00000000 1.0 0.39130435 0.50000000 0.00000000 1.0 0.41304348 0.50000000 0.00000000 1.0 0.43478261 0.50000000 0.00000000 1.0 0.45652174 0.50000000 0.00000000 1.0 0.47826087 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48484848 0.48484848 0.00000000 1.0 0.46969697 0.46969697 0.00000000 1.0 0.45454545 0.45454545 0.00000000 1.0 0.43939394 0.43939394 0.00000000 1.0 0.42424242 0.42424242 0.00000000 1.0 0.40909091 0.40909091 0.00000000 1.0 0.39393939 0.39393939 0.00000000 1.0 0.37878788 0.37878788 0.00000000 1.0 0.36363636 0.36363636 0.00000000 1.0 0.34848485 0.34848485 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.31818182 0.31818182 0.00000000 1.0 0.30303030 0.30303030 0.00000000 1.0 0.28787879 0.28787879 0.00000000 1.0 0.27272727 0.27272727 0.00000000 1.0 0.25757576 0.25757576 0.00000000 1.0 0.24242424 0.24242424 0.00000000 1.0 0.22727273 0.22727273 0.00000000 1.0 0.21212121 0.21212121 0.00000000 1.0 0.19696970 0.19696970 0.00000000 1.0 0.18181818 0.18181818 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.15151515 0.15151515 0.00000000 1.0 0.13636364 0.13636364 0.00000000 1.0 0.12121212 0.12121212 0.00000000 1.0 0.10606061 0.10606061 0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.07575758 0.07575758 0.00000000 1.0 0.06060606 0.06060606 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.03030303 0.03030303 0.00000000 1.0 0.01515152 0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01351351 1.0 0.00000000 0.00000000 0.02702703 1.0 0.00000000 0.00000000 0.04054054 1.0 0.00000000 0.00000000 0.05405405 1.0 0.00000000 0.00000000 0.06756757 1.0 0.00000000 0.00000000 0.08108108 1.0 0.00000000 0.00000000 0.09459459 1.0 0.00000000 0.00000000 0.10810811 1.0 0.00000000 0.00000000 0.12162162 1.0 0.00000000 0.00000000 0.13513514 1.0 0.00000000 -0.00000000 0.14864865 1.0 0.00000000 0.00000000 0.16216216 1.0 -0.00000000 -0.00000000 0.17567568 1.0 0.00000000 0.00000000 0.18918919 1.0 0.00000000 0.00000000 0.20270270 1.0 0.00000000 0.00000000 0.21621622 1.0 0.00000000 0.00000000 0.22972973 1.0 0.00000000 0.00000000 0.24324324 1.0 -0.00000000 -0.00000000 0.25675676 1.0 0.00000000 0.00000000 0.27027027 1.0 0.00000000 0.00000000 0.28378378 1.0 0.00000000 -0.00000000 0.29729730 1.0 0.00000000 0.00000000 0.31081081 1.0 0.00000000 0.00000000 0.32432432 1.0 0.00000000 0.00000000 0.33783784 1.0 -0.00000000 -0.00000000 0.35135135 1.0 0.00000000 0.00000000 0.36486486 1.0 0.00000000 0.00000000 0.37837838 1.0 0.00000000 0.00000000 0.39189189 1.0 0.00000000 0.00000000 0.40540541 1.0 0.00000000 0.00000000 0.41891892 1.0 0.00000000 0.00000000 0.43243243 1.0 0.00000000 0.00000000 0.44594595 1.0 0.00000000 0.00000000 0.45945946 1.0 0.00000000 0.00000000 0.47297297 1.0 0.00000000 0.00000000 0.48648649 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02173913 0.50000000 1.0 0.00000000 0.04347826 0.50000000 1.0 0.00000000 0.06521739 0.50000000 1.0 0.00000000 0.08695652 0.50000000 1.0 0.00000000 0.10869565 0.50000000 1.0 0.00000000 0.13043478 0.50000000 1.0 0.00000000 0.15217391 0.50000000 1.0 0.00000000 0.17391304 0.50000000 1.0 0.00000000 0.19565217 0.50000000 1.0 0.00000000 0.21739130 0.50000000 1.0 0.00000000 0.23913043 0.50000000 1.0 0.00000000 0.26086957 0.50000000 1.0 0.00000000 0.28260870 0.50000000 1.0 0.00000000 0.30434783 0.50000000 1.0 0.00000000 0.32608696 0.50000000 1.0 0.00000000 0.34782609 0.50000000 1.0 0.00000000 0.36956522 0.50000000 1.0 0.00000000 0.39130435 0.50000000 1.0 0.00000000 0.41304348 0.50000000 1.0 0.00000000 0.43478261 0.50000000 1.0 0.00000000 0.45652174 0.50000000 1.0 0.00000000 0.47826087 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02173913 0.50000000 0.50000000 1.0 0.04347826 0.50000000 0.50000000 1.0 0.06521739 0.50000000 0.50000000 1.0 0.08695652 0.50000000 0.50000000 1.0 0.10869565 0.50000000 0.50000000 1.0 0.13043478 0.50000000 0.50000000 1.0 0.15217391 0.50000000 0.50000000 1.0 0.17391304 0.50000000 0.50000000 1.0 0.19565217 0.50000000 0.50000000 1.0 0.21739130 0.50000000 0.50000000 1.0 0.23913043 0.50000000 0.50000000 1.0 0.26086957 0.50000000 0.50000000 1.0 0.28260870 0.50000000 0.50000000 1.0 0.30434783 0.50000000 0.50000000 1.0 0.32608696 0.50000000 0.50000000 1.0 0.34782609 0.50000000 0.50000000 1.0 0.36956522 0.50000000 0.50000000 1.0 0.39130435 0.50000000 0.50000000 1.0 0.41304348 0.50000000 0.50000000 1.0 0.43478261 0.50000000 0.50000000 1.0 0.45652174 0.50000000 0.50000000 1.0 0.47826087 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.48484848 0.50000000 1.0 0.46969697 0.46969697 0.50000000 1.0 0.45454545 0.45454545 0.50000000 1.0 0.43939394 0.43939394 0.50000000 1.0 0.42424242 0.42424242 0.50000000 1.0 0.40909091 0.40909091 0.50000000 1.0 0.39393939 0.39393939 0.50000000 1.0 0.37878788 0.37878788 0.50000000 1.0 0.36363636 0.36363636 0.50000000 1.0 0.34848485 0.34848485 0.50000000 1.0 0.33333333 0.33333333 0.50000000 1.0 0.31818182 0.31818182 0.50000000 1.0 0.30303030 0.30303030 0.50000000 1.0 0.28787879 0.28787879 0.50000000 1.0 0.27272727 0.27272727 0.50000000 1.0 0.25757576 0.25757576 0.50000000 1.0 0.24242424 0.24242424 0.50000000 1.0 0.22727273 0.22727273 0.50000000 1.0 0.21212121 0.21212121 0.50000000 1.0 0.19696970 0.19696970 0.50000000 1.0 0.18181818 0.18181818 0.50000000 1.0 0.16666667 0.16666667 0.50000000 1.0 0.15151515 0.15151515 0.50000000 1.0 0.13636364 0.13636364 0.50000000 1.0 0.12121212 0.12121212 0.50000000 1.0 0.10606061 0.10606061 0.50000000 1.0 0.09090909 0.09090909 0.50000000 1.0 0.07575758 0.07575758 0.50000000 1.0 0.06060606 0.06060606 0.50000000 1.0 0.04545455 0.04545455 0.50000000 1.0 0.03030303 0.03030303 0.50000000 1.0 0.01515152 0.01515152 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01351351 1.0 0.00000000 0.50000000 0.02702703 1.0 0.00000000 0.50000000 0.04054054 1.0 0.00000000 0.50000000 0.05405405 1.0 0.00000000 0.50000000 0.06756757 1.0 0.00000000 0.50000000 0.08108108 1.0 0.00000000 0.50000000 0.09459459 1.0 0.00000000 0.50000000 0.10810811 1.0 0.00000000 0.50000000 0.12162162 1.0 0.00000000 0.50000000 0.13513514 1.0 0.00000000 0.50000000 0.14864865 1.0 0.00000000 0.50000000 0.16216216 1.0 -0.00000000 0.50000000 0.17567568 1.0 0.00000000 0.50000000 0.18918919 1.0 0.00000000 0.50000000 0.20270270 1.0 0.00000000 0.50000000 0.21621622 1.0 0.00000000 0.50000000 0.22972973 1.0 0.00000000 0.50000000 0.24324324 1.0 -0.00000000 0.50000000 0.25675676 1.0 0.00000000 0.50000000 0.27027027 1.0 0.00000000 0.50000000 0.28378378 1.0 0.00000000 0.50000000 0.29729730 1.0 0.00000000 0.50000000 0.31081081 1.0 0.00000000 0.50000000 0.32432432 1.0 0.00000000 0.50000000 0.33783784 1.0 -0.00000000 0.50000000 0.35135135 1.0 0.00000000 0.50000000 0.36486486 1.0 0.00000000 0.50000000 0.37837838 1.0 0.00000000 0.50000000 0.39189189 1.0 0.00000000 0.50000000 0.40540541 1.0 0.00000000 0.50000000 0.41891892 1.0 0.00000000 0.50000000 0.43243243 1.0 0.00000000 0.50000000 0.44594595 1.0 0.00000000 0.50000000 0.45945946 1.0 0.00000000 0.50000000 0.47297297 1.0 0.00000000 0.50000000 0.48648649 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01351351 1.0 0.50000000 0.50000000 0.02702703 1.0 0.50000000 0.50000000 0.04054054 1.0 0.50000000 0.50000000 0.05405405 1.0 0.50000000 0.50000000 0.06756757 1.0 0.50000000 0.50000000 0.08108108 1.0 0.50000000 0.50000000 0.09459459 1.0 0.50000000 0.50000000 0.10810811 1.0 0.50000000 0.50000000 0.12162162 1.0 0.50000000 0.50000000 0.13513514 1.0 0.50000000 0.50000000 0.14864865 1.0 0.50000000 0.50000000 0.16216216 1.0 0.50000000 0.50000000 0.17567568 1.0 0.50000000 0.50000000 0.18918919 1.0 0.50000000 0.50000000 0.20270270 1.0 0.50000000 0.50000000 0.21621622 1.0 0.50000000 0.50000000 0.22972973 1.0 0.50000000 0.50000000 0.24324324 1.0 0.50000000 0.50000000 0.25675676 1.0 0.50000000 0.50000000 0.27027027 1.0 0.50000000 0.50000000 0.28378378 1.0 0.50000000 0.50000000 0.29729730 1.0 0.50000000 0.50000000 0.31081081 1.0 0.50000000 0.50000000 0.32432432 1.0 0.50000000 0.50000000 0.33783784 1.0 0.50000000 0.50000000 0.35135135 1.0 0.50000000 0.50000000 0.36486486 1.0 0.50000000 0.50000000 0.37837838 1.0 0.50000000 0.50000000 0.39189189 1.0 0.50000000 0.50000000 0.40540541 1.0 0.50000000 0.50000000 0.41891892 1.0 0.50000000 0.50000000 0.43243243 1.0 0.50000000 0.50000000 0.44594595 1.0 0.50000000 0.50000000 0.45945946 1.0 0.50000000 0.50000000 0.47297297 1.0 0.50000000 0.50000000 0.48648649 1.0 0.50000000 0.50000000 0.50000000 1.0