! Pwscf input file created with pymatgen.py ! Compound: Na6PbO5 &control calculation = 'bands' prefix = 'Na6PbO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5545086594932602 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2056069622324583 celldm(5) = -0.2056069622324583 celldm(6) = -0.5887860755350832 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 274 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01724138 1.0 0.00000000 -0.00000000 0.03448276 1.0 0.00000000 -0.00000000 0.05172414 1.0 0.00000000 -0.00000000 0.06896552 1.0 0.00000000 -0.00000000 0.08620690 1.0 0.00000000 -0.00000000 0.10344828 1.0 0.00000000 -0.00000000 0.12068966 1.0 0.00000000 -0.00000000 0.13793103 1.0 0.00000000 -0.00000000 0.15517241 1.0 0.00000000 -0.00000000 0.17241379 1.0 0.00000000 -0.00000000 0.18965517 1.0 0.00000000 -0.00000000 0.20689655 1.0 0.00000000 -0.00000000 0.22413793 1.0 0.00000000 -0.00000000 0.24137931 1.0 0.00000000 -0.00000000 0.25862069 1.0 0.00000000 -0.00000000 0.27586207 1.0 0.00000000 -0.00000000 0.29310345 1.0 0.00000000 -0.00000000 0.31034483 1.0 0.00000000 -0.00000000 0.32758621 1.0 0.00000000 -0.00000000 0.34482759 1.0 0.00000000 -0.00000000 0.36206897 1.0 0.00000000 -0.00000000 0.37931034 1.0 0.00000000 -0.00000000 0.39655172 1.0 0.00000000 -0.00000000 0.41379310 1.0 0.00000000 -0.00000000 0.43103448 1.0 0.00000000 -0.00000000 0.44827586 1.0 0.00000000 -0.00000000 0.46551724 1.0 0.00000000 -0.00000000 0.48275862 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01724138 0.01724138 0.50000000 1.0 -0.03448276 0.03448276 0.50000000 1.0 -0.05172414 0.05172414 0.50000000 1.0 -0.06896552 0.06896552 0.50000000 1.0 -0.08620690 0.08620690 0.50000000 1.0 -0.10344828 0.10344828 0.50000000 1.0 -0.12068966 0.12068966 0.50000000 1.0 -0.13793103 0.13793103 0.50000000 1.0 -0.15517241 0.15517241 0.50000000 1.0 -0.17241379 0.17241379 0.50000000 1.0 -0.18965517 0.18965517 0.50000000 1.0 -0.20689655 0.20689655 0.50000000 1.0 -0.22413793 0.22413793 0.50000000 1.0 -0.24137931 0.24137931 0.50000000 1.0 -0.25862069 0.25862069 0.50000000 1.0 -0.27586207 0.27586207 0.50000000 1.0 -0.29310345 0.29310345 0.50000000 1.0 -0.31034483 0.31034483 0.50000000 1.0 -0.32758621 0.32758621 0.50000000 1.0 -0.34482759 0.34482759 0.50000000 1.0 -0.36206897 0.36206897 0.50000000 1.0 -0.37931034 0.37931034 0.50000000 1.0 -0.39655172 0.39655172 0.50000000 1.0 -0.41379310 0.41379310 0.50000000 1.0 -0.43103448 0.43103448 0.50000000 1.0 -0.44827586 0.44827586 0.50000000 1.0 -0.46551724 0.46551724 0.50000000 1.0 -0.48275862 0.48275862 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48780488 0.48780488 0.48780488 1.0 -0.47560976 0.47560976 0.47560976 1.0 -0.46341463 0.46341463 0.46341463 1.0 -0.45121951 0.45121951 0.45121951 1.0 -0.43902439 0.43902439 0.43902439 1.0 -0.42682927 0.42682927 0.42682927 1.0 -0.41463415 0.41463415 0.41463415 1.0 -0.40243902 0.40243902 0.40243902 1.0 -0.39024390 0.39024390 0.39024390 1.0 -0.37804878 0.37804878 0.37804878 1.0 -0.36585366 0.36585366 0.36585366 1.0 -0.35365854 0.35365854 0.35365854 1.0 -0.34146341 0.34146341 0.34146341 1.0 -0.32926829 0.32926829 0.32926829 1.0 -0.31707317 0.31707317 0.31707317 1.0 -0.30487805 0.30487805 0.30487805 1.0 -0.29268293 0.29268293 0.29268293 1.0 -0.28048780 0.28048780 0.28048780 1.0 -0.26829268 0.26829268 0.26829268 1.0 -0.25609756 0.25609756 0.25609756 1.0 -0.24390244 0.24390244 0.24390244 1.0 -0.23170732 0.23170732 0.23170732 1.0 -0.21951220 0.21951220 0.21951220 1.0 -0.20731707 0.20731707 0.20731707 1.0 -0.19512195 0.19512195 0.19512195 1.0 -0.18292683 0.18292683 0.18292683 1.0 -0.17073171 0.17073171 0.17073171 1.0 -0.15853659 0.15853659 0.15853659 1.0 -0.14634146 0.14634146 0.14634146 1.0 -0.13414634 0.13414634 0.13414634 1.0 -0.12195122 0.12195122 0.12195122 1.0 -0.10975610 0.10975610 0.10975610 1.0 -0.09756098 0.09756098 0.09756098 1.0 -0.08536585 0.08536585 0.08536585 1.0 -0.07317073 0.07317073 0.07317073 1.0 -0.06097561 0.06097561 0.06097561 1.0 -0.04878049 0.04878049 0.04878049 1.0 -0.03658537 0.03658537 0.03658537 1.0 -0.02439024 0.02439024 0.02439024 1.0 -0.01219512 0.01219512 0.01219512 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00882352 0.00882352 -0.00882352 1.0 0.01764704 0.01764704 -0.01764704 1.0 0.02647056 0.02647056 -0.02647056 1.0 0.03529408 0.03529408 -0.03529408 1.0 0.04411760 0.04411760 -0.04411760 1.0 0.05294112 0.05294112 -0.05294112 1.0 0.06176464 0.06176464 -0.06176464 1.0 0.07058816 0.07058816 -0.07058816 1.0 0.07941168 0.07941168 -0.07941168 1.0 0.08823520 0.08823520 -0.08823520 1.0 0.09705872 0.09705872 -0.09705872 1.0 0.10588224 0.10588224 -0.10588224 1.0 0.11470576 0.11470576 -0.11470576 1.0 0.12352928 0.12352928 -0.12352928 1.0 0.13235280 0.13235280 -0.13235280 1.0 0.14117632 0.14117632 -0.14117632 1.0 0.14999984 0.14999984 -0.14999984 1.0 0.15882336 0.15882336 -0.15882336 1.0 0.16764688 0.16764688 -0.16764688 1.0 0.17647040 0.17647040 -0.17647040 1.0 0.18529392 0.18529392 -0.18529392 1.0 0.19411744 0.19411744 -0.19411744 1.0 0.20294096 0.20294096 -0.20294096 1.0 0.21176448 0.21176448 -0.21176448 1.0 0.22058800 0.22058800 -0.22058800 1.0 0.22941152 0.22941152 -0.22941152 1.0 0.23823504 0.23823504 -0.23823504 1.0 0.24705856 0.24705856 -0.24705856 1.0 0.25588208 0.25588208 -0.25588208 1.0 0.26470560 0.26470560 -0.26470560 1.0 0.27352912 0.27352912 -0.27352912 1.0 0.28235264 0.28235264 -0.28235264 1.0 0.29117616 0.29117616 -0.29117616 1.0 0.29999968 0.29999968 -0.29999968 1.0 0.30882320 0.30882320 -0.30882320 1.0 0.31764672 0.31764672 -0.31764672 1.0 0.32647024 0.32647024 -0.32647024 1.0 0.33529376 0.33529376 -0.33529376 1.0 0.34411728 0.34411728 -0.34411728 1.0 0.35294080 0.35294080 -0.35294080 1.0 0.36176432 0.36176432 -0.36176432 1.0 0.37058784 0.37058784 -0.37058784 1.0 0.37941136 0.37941136 -0.37941136 1.0 0.37941136 0.37941136 -0.37941136 1.0 0.37548980 0.37548980 -0.36033829 1.0 0.37156824 0.37156824 -0.34126521 1.0 0.36764669 0.36764669 -0.32219214 1.0 0.36372513 0.36372513 -0.30311907 1.0 0.35980358 0.35980358 -0.28404600 1.0 0.35588202 0.35588202 -0.26497293 1.0 0.35196046 0.35196046 -0.24589986 1.0 0.34803891 0.34803891 -0.22682679 1.0 0.34411735 0.34411735 -0.20775371 1.0 0.34019579 0.34019579 -0.18868064 1.0 0.33627424 0.33627424 -0.16960757 1.0 0.33235268 0.33235268 -0.15053450 1.0 0.32843113 0.32843113 -0.13146143 1.0 0.32450957 0.32450957 -0.11238836 1.0 0.32058801 0.32058801 -0.09331529 1.0 0.31666646 0.31666646 -0.07424221 1.0 0.31274490 0.31274490 -0.05516914 1.0 0.30882334 0.30882334 -0.03609607 1.0 0.30490179 0.30490179 -0.01702300 1.0 0.30098023 0.30098023 0.00205007 1.0 0.29705868 0.29705868 0.02112314 1.0 0.29313712 0.29313712 0.04019621 1.0 0.28921556 0.28921556 0.05926929 1.0 0.28529401 0.28529401 0.07834236 1.0 0.28137245 0.28137245 0.09741543 1.0 0.27745089 0.27745089 0.11648850 1.0 0.27352934 0.27352934 0.13556157 1.0 0.26960778 0.26960778 0.15463464 1.0 0.26568623 0.26568623 0.17370771 1.0 0.26176467 0.26176467 0.19278079 1.0 0.25784311 0.25784311 0.21185386 1.0 0.25392156 0.25392156 0.23092693 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23809524 0.26190476 0.23809524 1.0 0.22619048 0.27380952 0.22619048 1.0 0.21428571 0.28571429 0.21428571 1.0 0.20238095 0.29761905 0.20238095 1.0 0.19047619 0.30952381 0.19047619 1.0 0.17857143 0.32142857 0.17857143 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15476190 0.34523810 0.15476190 1.0 0.14285714 0.35714286 0.14285714 1.0 0.13095238 0.36904762 0.13095238 1.0 0.11904762 0.38095238 0.11904762 1.0 0.10714286 0.39285714 0.10714286 1.0 0.09523810 0.40476190 0.09523810 1.0 0.08333333 0.41666667 0.08333333 1.0 0.07142857 0.42857143 0.07142857 1.0 0.05952381 0.44047619 0.05952381 1.0 0.04761905 0.45238095 0.04761905 1.0 0.03571429 0.46428571 0.03571429 1.0 0.02380952 0.47619048 0.02380952 1.0 0.01190476 0.48809524 0.01190476 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 -0.01459274 0.50463802 0.01459274 1.0 -0.02918549 0.50927605 0.02918549 1.0 -0.04377823 0.51391407 0.04377823 1.0 -0.05837098 0.51855210 0.05837098 1.0 -0.07296372 0.52319012 0.07296372 1.0 -0.08755647 0.52782815 0.08755647 1.0 -0.10214921 0.53246617 0.10214921 1.0 -0.11674196 0.53710420 0.11674196 1.0 -0.13133470 0.54174222 0.13133470 1.0 -0.14592745 0.54638025 0.14592745 1.0 -0.16052019 0.55101827 0.16052019 1.0 -0.17511293 0.55565630 0.17511293 1.0 -0.18970568 0.56029432 0.18970568 1.0 -0.20429842 0.56493235 0.20429842 1.0 -0.21889117 0.56957037 0.21889117 1.0 -0.23348391 0.57420840 0.23348391 1.0 -0.24807666 0.57884642 0.24807666 1.0 -0.26266940 0.58348445 0.26266940 1.0 -0.27726215 0.58812247 0.27726215 1.0 -0.29185489 0.59276049 0.29185489 1.0 -0.30644763 0.59739852 0.30644763 1.0 -0.32104038 0.60203654 0.32104038 1.0 -0.33563312 0.60667457 0.33563312 1.0 -0.35022587 0.61131259 0.35022587 1.0 -0.36481861 0.61595062 0.36481861 1.0 -0.37941136 0.62058864 0.37941136 1.0 -0.37941136 0.62058864 0.37941136 1.0 -0.38802483 0.61197517 0.38802483 1.0 -0.39663831 0.60336169 0.39663831 1.0 -0.40525178 0.59474822 0.40525178 1.0 -0.41386526 0.58613474 0.41386526 1.0 -0.42247873 0.57752127 0.42247873 1.0 -0.43109220 0.56890780 0.43109220 1.0 -0.43970568 0.56029432 0.43970568 1.0 -0.44831915 0.55168085 0.44831915 1.0 -0.45693263 0.54306737 0.45693263 1.0 -0.46554610 0.53445390 0.46554610 1.0 -0.47415958 0.52584042 0.47415958 1.0 -0.48277305 0.51722695 0.48277305 1.0 -0.49138653 0.50861347 0.49138653 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00862069 0.00862069 0.49137931 1.0 0.01724138 0.01724138 0.48275862 1.0 0.02586207 0.02586207 0.47413793 1.0 0.03448276 0.03448276 0.46551724 1.0 0.04310345 0.04310345 0.45689655 1.0 0.05172414 0.05172414 0.44827586 1.0 0.06034483 0.06034483 0.43965517 1.0 0.06896552 0.06896552 0.43103448 1.0 0.07758621 0.07758621 0.42241379 1.0 0.08620690 0.08620690 0.41379310 1.0 0.09482759 0.09482759 0.40517241 1.0 0.10344828 0.10344828 0.39655172 1.0 0.11206897 0.11206897 0.38793103 1.0 0.12068966 0.12068966 0.37931034 1.0 0.12931034 0.12931034 0.37068966 1.0 0.13793103 0.13793103 0.36206897 1.0 0.14655172 0.14655172 0.35344828 1.0 0.15517241 0.15517241 0.34482759 1.0 0.16379310 0.16379310 0.33620690 1.0 0.17241379 0.17241379 0.32758621 1.0 0.18103448 0.18103448 0.31896552 1.0 0.18965517 0.18965517 0.31034483 1.0 0.19827586 0.19827586 0.30172414 1.0 0.20689655 0.20689655 0.29310345 1.0 0.21551724 0.21551724 0.28448276 1.0 0.22413793 0.22413793 0.27586207 1.0 0.23275862 0.23275862 0.26724138 1.0 0.24137931 0.24137931 0.25862069 1.0 0.25000000 0.25000000 0.25000000 1.0