! Pwscf input file created with ciftopw.py ! Compound: Li8PbO6 &control calculation = 'bands' prefix = 'Li8PbO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5545141582273576 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5890830507826121 celldm(5) = 0.5890830507826121 celldm(6) = 0.5890830507826119 nat = 15 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 252 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 -0.00000000 1.0 0.02857143 0.00000000 -0.00000000 1.0 0.04285714 -0.00000000 0.00000000 1.0 0.05714286 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 -0.00000000 0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.11428571 0.00000000 -0.00000000 1.0 0.12857143 0.00000000 -0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 0.00000000 -0.00000000 1.0 0.17142857 -0.00000000 0.00000000 1.0 0.18571429 0.00000000 -0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.21428571 0.00000000 -0.00000000 1.0 0.22857143 0.00000000 -0.00000000 1.0 0.24285714 -0.00000000 -0.00000000 1.0 0.25714286 0.00000000 -0.00000000 1.0 0.27142857 -0.00000000 -0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31428571 0.00000000 -0.00000000 1.0 0.32857143 0.00000000 -0.00000000 1.0 0.34285714 -0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37142857 0.00000000 -0.00000000 1.0 0.38571429 0.00000000 -0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.41428571 0.00000000 0.00000000 1.0 0.42857143 0.00000000 -0.00000000 1.0 0.44285714 0.00000000 -0.00000000 1.0 0.45714286 0.00000000 -0.00000000 1.0 0.47142857 -0.00000000 -0.00000000 1.0 0.48571429 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00850189 -0.00850189 1.0 0.50000000 0.01700377 -0.01700377 1.0 0.50000000 0.02550566 -0.02550566 1.0 0.50000000 0.03400754 -0.03400754 1.0 0.50000000 0.04250943 -0.04250943 1.0 0.50000000 0.05101131 -0.05101131 1.0 0.50000000 0.05951320 -0.05951320 1.0 0.50000000 0.06801508 -0.06801508 1.0 0.50000000 0.07651697 -0.07651697 1.0 0.50000000 0.08501885 -0.08501885 1.0 0.50000000 0.09352074 -0.09352074 1.0 0.50000000 0.10202262 -0.10202262 1.0 0.50000000 0.11052451 -0.11052451 1.0 0.50000000 0.11902640 -0.11902640 1.0 0.50000000 0.12752828 -0.12752828 1.0 0.50000000 0.13603017 -0.13603017 1.0 0.50000000 0.14453205 -0.14453205 1.0 0.50000000 0.15303394 -0.15303394 1.0 0.50000000 0.16153582 -0.16153582 1.0 0.50000000 0.17003771 -0.17003771 1.0 0.50000000 0.17853959 -0.17853959 1.0 0.50000000 0.18704148 -0.18704148 1.0 0.50000000 0.19554336 -0.19554336 1.0 0.50000000 0.20404525 -0.20404525 1.0 0.50000000 0.21254713 -0.21254713 1.0 0.50000000 0.22104902 -0.22104902 1.0 0.50000000 0.22955091 -0.22955091 1.0 0.77044909 0.50000000 0.22955091 1.0 0.76172493 0.50000000 0.23827507 1.0 0.75300077 0.50000000 0.24699923 1.0 0.74427660 0.50000000 0.25572340 1.0 0.73555244 0.50000000 0.26444756 1.0 0.72682827 0.50000000 0.27317173 1.0 0.71810411 0.50000000 0.28189589 1.0 0.70937994 0.50000000 0.29062006 1.0 0.70065578 0.50000000 0.29934422 1.0 0.69193162 0.50000000 0.30806838 1.0 0.68320745 0.50000000 0.31679255 1.0 0.67448329 0.50000000 0.32551671 1.0 0.66575912 0.50000000 0.33424088 1.0 0.65703496 0.50000000 0.34296504 1.0 0.64831079 0.50000000 0.35168921 1.0 0.63958663 0.50000000 0.36041337 1.0 0.63086247 0.50000000 0.36913753 1.0 0.62213830 0.50000000 0.37786170 1.0 0.61341414 0.50000000 0.38658586 1.0 0.60468997 0.50000000 0.39531003 1.0 0.59596581 0.50000000 0.40403419 1.0 0.58724164 0.50000000 0.41275836 1.0 0.57851748 0.50000000 0.42148252 1.0 0.56979331 0.50000000 0.43020669 1.0 0.56106915 0.50000000 0.43893085 1.0 0.55234499 0.50000000 0.44765501 1.0 0.54362082 0.50000000 0.45637918 1.0 0.53489666 0.50000000 0.46510334 1.0 0.52617249 0.50000000 0.47382751 1.0 0.51744833 0.50000000 0.48255167 1.0 0.50872416 0.50000000 0.49127584 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48387097 0.48387097 0.48387097 1.0 0.46774194 0.46774194 0.46774194 1.0 0.45161290 0.45161290 0.45161290 1.0 0.43548387 0.43548387 0.43548387 1.0 0.41935484 0.41935484 0.41935484 1.0 0.40322581 0.40322581 0.40322581 1.0 0.38709677 0.38709677 0.38709677 1.0 0.37096774 0.37096774 0.37096774 1.0 0.35483871 0.35483871 0.35483871 1.0 0.33870968 0.33870968 0.33870968 1.0 0.32258065 0.32258065 0.32258065 1.0 0.30645161 0.30645161 0.30645161 1.0 0.29032258 0.29032258 0.29032258 1.0 0.27419355 0.27419355 0.27419355 1.0 0.25806452 0.25806452 0.25806452 1.0 0.24193548 0.24193548 0.24193548 1.0 0.22580645 0.22580645 0.22580645 1.0 0.20967742 0.20967742 0.20967742 1.0 0.19354839 0.19354839 0.19354839 1.0 0.17741935 0.17741935 0.17741935 1.0 0.16129032 0.16129032 0.16129032 1.0 0.14516129 0.14516129 0.14516129 1.0 0.12903226 0.12903226 0.12903226 1.0 0.11290323 0.11290323 0.11290323 1.0 0.09677419 0.09677419 0.09677419 1.0 0.08064516 0.08064516 0.08064516 1.0 0.06451613 0.06451613 0.06451613 1.0 0.04838710 0.04838710 0.04838710 1.0 0.03225806 0.03225806 0.03225806 1.0 0.01612903 0.01612903 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00868513 -0.00000000 -0.00868513 1.0 0.01737026 -0.00000000 -0.01737026 1.0 0.02605539 -0.00000000 -0.02605539 1.0 0.03474052 -0.00000000 -0.03474052 1.0 0.04342565 -0.00000000 -0.04342565 1.0 0.05211078 -0.00000000 -0.05211078 1.0 0.06079591 0.00000000 -0.06079591 1.0 0.06948104 -0.00000000 -0.06948104 1.0 0.07816617 0.00000000 -0.07816617 1.0 0.08685130 -0.00000000 -0.08685130 1.0 0.09553643 0.00000000 -0.09553643 1.0 0.10422156 -0.00000000 -0.10422156 1.0 0.11290669 0.00000000 -0.11290669 1.0 0.12159182 0.00000000 -0.12159182 1.0 0.13027695 -0.00000000 -0.13027695 1.0 0.13896208 -0.00000000 -0.13896208 1.0 0.14764721 -0.00000000 -0.14764721 1.0 0.15633234 0.00000000 -0.15633234 1.0 0.16501747 -0.00000000 -0.16501747 1.0 0.17370260 -0.00000000 -0.17370260 1.0 0.18238773 0.00000000 -0.18238773 1.0 0.19107286 0.00000000 -0.19107286 1.0 0.19975799 0.00000000 -0.19975799 1.0 0.20844312 -0.00000000 -0.20844312 1.0 0.21712825 -0.00000000 -0.21712825 1.0 0.22581338 0.00000000 -0.22581338 1.0 0.23449851 -0.00000000 -0.23449851 1.0 0.24318364 0.00000000 -0.24318364 1.0 0.25186876 -0.00000000 -0.25186876 1.0 0.26055389 -0.00000000 -0.26055389 1.0 0.26923902 -0.00000000 -0.26923902 1.0 0.27792415 -0.00000000 -0.27792415 1.0 0.28660928 0.00000000 -0.28660928 1.0 0.29529441 -0.00000000 -0.29529441 1.0 0.30397954 -0.00000000 -0.30397954 1.0 0.31266467 0.00000000 -0.31266467 1.0 0.32134980 0.00000000 -0.32134980 1.0 0.33003493 -0.00000000 -0.33003493 1.0 0.33872006 0.00000000 -0.33872006 1.0 0.34740519 -0.00000000 -0.34740519 1.0 0.35609032 0.00000000 -0.35609032 1.0 0.36477545 0.00000000 -0.36477545 1.0 0.63522455 0.36477545 -0.00000000 1.0 0.62677301 0.37322699 -0.00000000 1.0 0.61832148 0.38167852 -0.00000000 1.0 0.60986994 0.39013006 -0.00000000 1.0 0.60141841 0.39858159 -0.00000000 1.0 0.59296688 0.40703312 -0.00000000 1.0 0.58451534 0.41548466 -0.00000000 1.0 0.57606381 0.42393619 -0.00000000 1.0 0.56761227 0.43238773 0.00000000 1.0 0.55916074 0.44083926 0.00000000 1.0 0.55070921 0.44929079 0.00000000 1.0 0.54225767 0.45774233 0.00000000 1.0 0.53380614 0.46619386 0.00000000 1.0 0.52535460 0.47464540 0.00000000 1.0 0.51690307 0.48309693 0.00000000 1.0 0.50845153 0.49154847 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51126871 0.51126871 0.01912924 1.0 0.52253742 0.52253742 0.03825848 1.0 0.53380614 0.53380614 0.05738773 1.0 0.54507485 0.54507485 0.07651697 1.0 0.55634356 0.55634356 0.09564621 1.0 0.56761227 0.56761227 0.11477545 1.0 0.57888099 0.57888099 0.13390469 1.0 0.59014970 0.59014970 0.15303394 1.0 0.60141841 0.60141841 0.17216318 1.0 0.61268712 0.61268712 0.19129242 1.0 0.62395584 0.62395584 0.21042166 1.0 0.63522455 0.63522455 0.22955091 1.0 0.63522455 0.63522455 0.22955091 1.0 0.63021623 0.63021623 0.23956754 1.0 0.62520791 0.62520791 0.24958417 1.0 0.62019960 0.62019960 0.25960080 1.0 0.61519128 0.61519128 0.26961744 1.0 0.61018296 0.61018296 0.27963407 1.0 0.60517465 0.60517465 0.28965070 1.0 0.60016633 0.60016633 0.29966734 1.0 0.59515801 0.59515801 0.30968397 1.0 0.59014970 0.59014970 0.31970060 1.0 0.58514138 0.58514138 0.32971724 1.0 0.58013307 0.58013307 0.33973387 1.0 0.57512475 0.57512475 0.34975050 1.0 0.57011643 0.57011643 0.35976714 1.0 0.56510812 0.56510812 0.36978377 1.0 0.56009980 0.56009980 0.37980040 1.0 0.55509148 0.55509148 0.38981704 1.0 0.55008317 0.55008317 0.39983367 1.0 0.54507485 0.54507485 0.40985030 1.0 0.54006653 0.54006653 0.41986693 1.0 0.53505822 0.53505822 0.42988357 1.0 0.53004990 0.53004990 0.43990020 1.0 0.52504158 0.52504158 0.44991683 1.0 0.52003327 0.52003327 0.45993347 1.0 0.51502495 0.51502495 0.46995010 1.0 0.51001663 0.51001663 0.47996673 1.0 0.50500832 0.50500832 0.48998337 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.51229314 0.01658070 0.01658070 1.0 0.52458628 0.03316140 0.03316140 1.0 0.53687942 0.04974211 0.04974211 1.0 0.54917256 0.06632281 0.06632281 1.0 0.56146570 0.08290351 0.08290351 1.0 0.57375884 0.09948421 0.09948421 1.0 0.58605198 0.11606492 0.11606492 1.0 0.59834513 0.13264562 0.13264562 1.0 0.61063827 0.14922632 0.14922632 1.0 0.62293141 0.16580702 0.16580702 1.0 0.63522455 0.18238773 0.18238773 1.0 0.64751769 0.19896843 0.19896843 1.0 0.65981083 0.21554913 0.21554913 1.0 0.67210397 0.23212983 0.23212983 1.0 0.68439711 0.24871054 0.24871054 1.0 0.69669025 0.26529124 0.26529124 1.0 0.70898339 0.28187194 0.28187194 1.0 0.72127653 0.29845264 0.29845264 1.0 0.73356967 0.31503335 0.31503335 1.0 0.74586281 0.33161405 0.33161405 1.0 0.75815595 0.34819475 0.34819475 1.0 0.77044909 0.36477545 0.36477545 1.0