! Pwscf input file created with ciftopw.py ! Compound: NaBiF6 &control calculation = 'bands' prefix = 'NaBiF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2597415173312303 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5789168663436816 celldm(5) = 0.5789168663436816 celldm(6) = 0.5789168663436816 nat = 8 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 457.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.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 255 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 0.00858200 -0.00858200 1.0 0.50000000 0.01716399 -0.01716399 1.0 0.50000000 0.02574599 -0.02574599 1.0 0.50000000 0.03432798 -0.03432798 1.0 0.50000000 0.04290998 -0.04290998 1.0 0.50000000 0.05149197 -0.05149197 1.0 0.50000000 0.06007397 -0.06007397 1.0 0.50000000 0.06865596 -0.06865596 1.0 0.50000000 0.07723796 -0.07723796 1.0 0.50000000 0.08581995 -0.08581995 1.0 0.50000000 0.09440195 -0.09440195 1.0 0.50000000 0.10298394 -0.10298394 1.0 0.50000000 0.11156594 -0.11156594 1.0 0.50000000 0.12014793 -0.12014793 1.0 0.50000000 0.12872993 -0.12872993 1.0 0.50000000 0.13731192 -0.13731192 1.0 0.50000000 0.14589392 -0.14589392 1.0 0.50000000 0.15447591 -0.15447591 1.0 0.50000000 0.16305791 -0.16305791 1.0 0.50000000 0.17163990 -0.17163990 1.0 0.50000000 0.18022190 -0.18022190 1.0 0.50000000 0.18880389 -0.18880389 1.0 0.50000000 0.19738589 -0.19738589 1.0 0.50000000 0.20596788 -0.20596788 1.0 0.50000000 0.21454988 -0.21454988 1.0 0.50000000 0.22313187 -0.22313187 1.0 0.50000000 0.23171387 -0.23171387 1.0 0.76828613 0.50000000 0.23171387 1.0 0.75963174 0.50000000 0.24036826 1.0 0.75097735 0.50000000 0.24902265 1.0 0.74232296 0.50000000 0.25767704 1.0 0.73366857 0.50000000 0.26633143 1.0 0.72501418 0.50000000 0.27498582 1.0 0.71635978 0.50000000 0.28364022 1.0 0.70770539 0.50000000 0.29229461 1.0 0.69905100 0.50000000 0.30094900 1.0 0.69039661 0.50000000 0.30960339 1.0 0.68174222 0.50000000 0.31825778 1.0 0.67308783 0.50000000 0.32691217 1.0 0.66443344 0.50000000 0.33556656 1.0 0.65577904 0.50000000 0.34422096 1.0 0.64712465 0.50000000 0.35287535 1.0 0.63847026 0.50000000 0.36152974 1.0 0.62981587 0.50000000 0.37018413 1.0 0.62116148 0.50000000 0.37883852 1.0 0.61250709 0.50000000 0.38749291 1.0 0.60385270 0.50000000 0.39614730 1.0 0.59519831 0.50000000 0.40480169 1.0 0.58654391 0.50000000 0.41345609 1.0 0.57788952 0.50000000 0.42211048 1.0 0.56923513 0.50000000 0.43076487 1.0 0.56058074 0.50000000 0.43941926 1.0 0.55192635 0.50000000 0.44807365 1.0 0.54327196 0.50000000 0.45672804 1.0 0.53461757 0.50000000 0.46538243 1.0 0.52596317 0.50000000 0.47403683 1.0 0.51730878 0.50000000 0.48269122 1.0 0.50865439 0.50000000 0.49134561 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48437500 0.48437500 0.48437500 1.0 0.46875000 0.46875000 0.46875000 1.0 0.45312500 0.45312500 0.45312500 1.0 0.43750000 0.43750000 0.43750000 1.0 0.42187500 0.42187500 0.42187500 1.0 0.40625000 0.40625000 0.40625000 1.0 0.39062500 0.39062500 0.39062500 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35937500 0.35937500 0.35937500 1.0 0.34375000 0.34375000 0.34375000 1.0 0.32812500 0.32812500 0.32812500 1.0 0.31250000 0.31250000 0.31250000 1.0 0.29687500 0.29687500 0.29687500 1.0 0.28125000 0.28125000 0.28125000 1.0 0.26562500 0.26562500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.23437500 0.23437500 1.0 0.21875000 0.21875000 0.21875000 1.0 0.20312500 0.20312500 0.20312500 1.0 0.18750000 0.18750000 0.18750000 1.0 0.17187500 0.17187500 0.17187500 1.0 0.15625000 0.15625000 0.15625000 1.0 0.14062500 0.14062500 0.14062500 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10937500 0.10937500 0.10937500 1.0 0.09375000 0.09375000 0.09375000 1.0 0.07812500 0.07812500 0.07812500 1.0 0.06250000 0.06250000 0.06250000 1.0 0.04687500 0.04687500 0.04687500 1.0 0.03125000 0.03125000 0.03125000 1.0 0.01562500 0.01562500 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00850830 0.00000000 -0.00850830 1.0 0.01701660 0.00000000 -0.01701660 1.0 0.02552490 -0.00000000 -0.02552490 1.0 0.03403320 0.00000000 -0.03403320 1.0 0.04254150 -0.00000000 -0.04254150 1.0 0.05104980 -0.00000000 -0.05104980 1.0 0.05955811 -0.00000000 -0.05955811 1.0 0.06806641 0.00000000 -0.06806641 1.0 0.07657471 -0.00000000 -0.07657471 1.0 0.08508301 -0.00000000 -0.08508301 1.0 0.09359131 -0.00000000 -0.09359131 1.0 0.10209961 -0.00000000 -0.10209961 1.0 0.11060791 -0.00000000 -0.11060791 1.0 0.11911621 -0.00000000 -0.11911621 1.0 0.12762451 0.00000000 -0.12762451 1.0 0.13613281 0.00000000 -0.13613281 1.0 0.14464111 -0.00000000 -0.14464111 1.0 0.15314941 -0.00000000 -0.15314941 1.0 0.16165771 -0.00000000 -0.16165771 1.0 0.17016602 -0.00000000 -0.17016602 1.0 0.17867432 0.00000000 -0.17867432 1.0 0.18718262 -0.00000000 -0.18718262 1.0 0.19569092 -0.00000000 -0.19569092 1.0 0.20419922 -0.00000000 -0.20419922 1.0 0.21270752 -0.00000000 -0.21270752 1.0 0.22121582 -0.00000000 -0.22121582 1.0 0.22972412 -0.00000000 -0.22972412 1.0 0.23823242 -0.00000000 -0.23823242 1.0 0.24674072 -0.00000000 -0.24674072 1.0 0.25524902 0.00000000 -0.25524902 1.0 0.26375732 -0.00000000 -0.26375732 1.0 0.27226563 0.00000000 -0.27226563 1.0 0.28077393 -0.00000000 -0.28077393 1.0 0.28928223 -0.00000000 -0.28928223 1.0 0.29779053 0.00000000 -0.29779053 1.0 0.30629883 -0.00000000 -0.30629883 1.0 0.31480713 0.00000000 -0.31480713 1.0 0.32331543 -0.00000000 -0.32331543 1.0 0.33182373 -0.00000000 -0.33182373 1.0 0.34033203 -0.00000000 -0.34033203 1.0 0.34884033 -0.00000000 -0.34884033 1.0 0.35734863 0.00000000 -0.35734863 1.0 0.36585693 -0.00000000 -0.36585693 1.0 0.63414307 0.36585693 0.00000000 1.0 0.62575912 0.37424088 0.00000000 1.0 0.61737518 0.38262482 0.00000000 1.0 0.60899124 0.39100876 0.00000000 1.0 0.60060730 0.39939270 0.00000000 1.0 0.59222336 0.40777664 0.00000000 1.0 0.58383942 0.41616058 0.00000000 1.0 0.57545547 0.42454453 0.00000000 1.0 0.56707153 0.43292847 0.00000000 1.0 0.55868759 0.44131241 0.00000000 1.0 0.55030365 0.44969635 0.00000000 1.0 0.54191971 0.45808029 0.00000000 1.0 0.53353577 0.46646423 0.00000000 1.0 0.52515182 0.47484818 0.00000000 1.0 0.51676788 0.48323212 0.00000000 1.0 0.50838394 0.49161606 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51031870 0.51031870 0.01782414 1.0 0.52063739 0.52063739 0.03564829 1.0 0.53095609 0.53095609 0.05347243 1.0 0.54127479 0.54127479 0.07129657 1.0 0.55159349 0.55159349 0.08912072 1.0 0.56191218 0.56191218 0.10694486 1.0 0.57223088 0.57223088 0.12476901 1.0 0.58254958 0.58254958 0.14259315 1.0 0.59286828 0.59286828 0.16041729 1.0 0.60318697 0.60318697 0.17824144 1.0 0.61350567 0.61350567 0.19606558 1.0 0.62382437 0.62382437 0.21388972 1.0 0.63414307 0.63414307 0.23171387 1.0 0.63414307 0.63414307 0.23171387 1.0 0.62917480 0.62917480 0.24165039 1.0 0.62420654 0.62420654 0.25158691 1.0 0.61923828 0.61923828 0.26152344 1.0 0.61427002 0.61427002 0.27145996 1.0 0.60930176 0.60930176 0.28139648 1.0 0.60433350 0.60433350 0.29133301 1.0 0.59936523 0.59936523 0.30126953 1.0 0.59439697 0.59439697 0.31120606 1.0 0.58942871 0.58942871 0.32114258 1.0 0.58446045 0.58446045 0.33107910 1.0 0.57949219 0.57949219 0.34101563 1.0 0.57452393 0.57452393 0.35095215 1.0 0.56955566 0.56955566 0.36088867 1.0 0.56458740 0.56458740 0.37082520 1.0 0.55961914 0.55961914 0.38076172 1.0 0.55465088 0.55465088 0.39069824 1.0 0.54968262 0.54968262 0.40063477 1.0 0.54471436 0.54471436 0.41057129 1.0 0.53974609 0.53974609 0.42050781 1.0 0.53477783 0.53477783 0.43044434 1.0 0.52980957 0.52980957 0.44038086 1.0 0.52484131 0.52484131 0.45031738 1.0 0.51987305 0.51987305 0.46025391 1.0 0.51490479 0.51490479 0.47019043 1.0 0.50993652 0.50993652 0.48012695 1.0 0.50496826 0.50496826 0.49006348 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 -0.00000000 1.0 0.51219482 0.01662986 0.01662986 1.0 0.52438965 0.03325972 0.03325972 1.0 0.53658447 0.04988958 0.04988958 1.0 0.54877930 0.06651944 0.06651944 1.0 0.56097412 0.08314930 0.08314930 1.0 0.57316895 0.09977916 0.09977916 1.0 0.58536377 0.11640902 0.11640902 1.0 0.59755859 0.13303889 0.13303889 1.0 0.60975342 0.14966875 0.14966875 1.0 0.62194824 0.16629861 0.16629861 1.0 0.63414307 0.18292847 0.18292847 1.0 0.64633789 0.19955833 0.19955833 1.0 0.65853271 0.21618819 0.21618819 1.0 0.67072754 0.23281805 0.23281805 1.0 0.68292236 0.24944791 0.24944791 1.0 0.69511719 0.26607777 0.26607777 1.0 0.70731201 0.28270763 0.28270763 1.0 0.71950684 0.29933749 0.29933749 1.0 0.73170166 0.31596735 0.31596735 1.0 0.74389648 0.33259721 0.33259721 1.0 0.75609131 0.34922707 0.34922707 1.0 0.76828613 0.36585693 0.36585693 1.0