! Pwscf input file created with ciftopw.py ! Compound: SF6 &control calculation = 'bands' prefix = 'SF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1403457146905911 celldm(2) = 1.0000000000000000 celldm(3) = 0.5927912599411878 celldm(4) = 0.0838475394129778 celldm(5) = 0.0838475394129778 celldm(6) = 0.4839883191962153 nat = 21 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.23913043 0.23913043 0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.28260870 0.28260870 0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.47826087 0.47826087 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50208176 0.50208176 0.01471778 1.0 0.50416352 0.50416352 0.02943555 1.0 0.50624528 0.50624528 0.04415333 1.0 0.50832704 0.50832704 0.05887111 1.0 0.51040880 0.51040880 0.07358888 1.0 0.51249056 0.51249056 0.08830666 1.0 0.51457232 0.51457232 0.10302444 1.0 0.51665408 0.51665408 0.11774221 1.0 0.51873584 0.51873584 0.13245999 1.0 0.52081760 0.52081760 0.14717777 1.0 0.52289936 0.52289936 0.16189554 1.0 0.52498112 0.52498112 0.17661332 1.0 0.52706289 0.52706289 0.19133110 1.0 0.52914465 0.52914465 0.20604887 1.0 0.53122641 0.53122641 0.22076665 1.0 0.53330817 0.53330817 0.23548443 1.0 0.53538993 0.53538993 0.25020220 1.0 0.53747169 0.53747169 0.26491998 1.0 0.53955345 0.53955345 0.27963776 1.0 0.54163521 0.54163521 0.29435553 1.0 0.54371697 0.54371697 0.30907331 1.0 0.54579873 0.54579873 0.32379109 1.0 0.54788049 0.54788049 0.33850886 1.0 0.54996225 0.54996225 0.35322664 1.0 0.55204401 0.55204401 0.36794442 1.0 0.55412577 0.55412577 0.38266219 1.0 0.55620753 0.55620753 0.39737997 1.0 0.55828929 0.55828929 0.41209775 1.0 0.56037105 0.56037105 0.42681552 1.0 0.56245281 0.56245281 0.44153330 1.0 0.56453457 0.56453457 0.45625108 1.0 0.56661633 0.56661633 0.47096885 1.0 0.56661633 0.56661633 0.47096885 1.0 0.54996225 0.54996225 0.47822664 1.0 0.53330817 0.53330817 0.48548443 1.0 0.51665408 0.51665408 0.49274221 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51247103 0.48752897 0.50000000 1.0 0.52494206 0.47505794 0.50000000 1.0 0.53741309 0.46258691 0.50000000 1.0 0.54988412 0.45011588 0.50000000 1.0 0.56235515 0.43764485 0.50000000 1.0 0.57482619 0.42517381 0.50000000 1.0 0.58729722 0.41270278 0.50000000 1.0 0.59976825 0.40023175 0.50000000 1.0 0.61223928 0.38776072 0.50000000 1.0 0.62471031 0.37528969 0.50000000 1.0 0.63718134 0.36281866 0.50000000 1.0 0.64965237 0.35034763 0.50000000 1.0 0.66212340 0.33787660 0.50000000 1.0 0.67459443 0.32540557 0.50000000 1.0 0.68706546 0.31293454 0.50000000 1.0 0.31293454 -0.31293454 0.50000000 1.0 0.30041716 -0.30041716 0.50000000 1.0 0.28789977 -0.28789977 0.50000000 1.0 0.27538239 -0.27538239 0.50000000 1.0 0.26286501 -0.26286501 0.50000000 1.0 0.25034763 -0.25034763 0.50000000 1.0 0.23783025 -0.23783025 0.50000000 1.0 0.22531287 -0.22531287 0.50000000 1.0 0.21279548 -0.21279548 0.50000000 1.0 0.20027810 -0.20027810 0.50000000 1.0 0.18776072 -0.18776072 0.50000000 1.0 0.17524334 -0.17524334 0.50000000 1.0 0.16272596 -0.16272596 0.50000000 1.0 0.15020858 -0.15020858 0.50000000 1.0 0.13769120 -0.13769120 0.50000000 1.0 0.12517381 -0.12517381 0.50000000 1.0 0.11265643 -0.11265643 0.50000000 1.0 0.10013905 -0.10013905 0.50000000 1.0 0.08762167 -0.08762167 0.50000000 1.0 0.07510429 -0.07510429 0.50000000 1.0 0.06258691 -0.06258691 0.50000000 1.0 0.05006953 -0.05006953 0.50000000 1.0 0.03755214 -0.03755214 0.50000000 1.0 0.02503476 -0.02503476 0.50000000 1.0 0.01251738 -0.01251738 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02166918 0.02166918 0.50145156 1.0 0.04333837 0.04333837 0.50290311 1.0 0.06500755 0.06500755 0.50435467 1.0 0.08667673 0.08667673 0.50580623 1.0 0.10834592 0.10834592 0.50725779 1.0 0.13001510 0.13001510 0.50870934 1.0 0.15168428 0.15168428 0.51016090 1.0 0.17335347 0.17335347 0.51161246 1.0 0.19502265 0.19502265 0.51306402 1.0 0.21669183 0.21669183 0.51451557 1.0 0.23836102 0.23836102 0.51596713 1.0 0.26003020 0.26003020 0.51741869 1.0 0.28169938 0.28169938 0.51887024 1.0 0.30336857 0.30336857 0.52032180 1.0 0.32503775 0.32503775 0.52177336 1.0 0.34670693 0.34670693 0.52322492 1.0 0.36837612 0.36837612 0.52467647 1.0 0.39004530 0.39004530 0.52612803 1.0 0.41171448 0.41171448 0.52757959 1.0 0.43338367 0.43338367 0.52903115 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51247989 0.48752011 0.00000000 1.0 0.52495978 0.47504022 0.00000000 1.0 0.53743967 0.46256033 0.00000000 1.0 0.54991956 0.45008044 0.00000000 1.0 0.56239946 0.43760054 0.00000000 1.0 0.57487935 0.42512065 0.00000000 1.0 0.58735924 0.41264076 0.00000000 1.0 0.59983913 0.40016087 0.00000000 1.0 0.61231902 0.38768098 0.00000000 1.0 0.62479891 0.37520109 0.00000000 1.0 0.63727880 0.36272120 0.00000000 1.0 0.64975869 0.35024131 0.00000000 1.0 0.66223858 0.33776142 0.00000000 1.0 0.33776142 -0.33776142 0.00000000 1.0 0.32525173 -0.32525173 0.00000000 1.0 0.31274205 -0.31274205 0.00000000 1.0 0.30023237 -0.30023237 0.00000000 1.0 0.28772269 -0.28772269 0.00000000 1.0 0.27521301 -0.27521301 0.00000000 1.0 0.26270332 -0.26270332 0.00000000 1.0 0.25019364 -0.25019364 0.00000000 1.0 0.23768396 -0.23768396 0.00000000 1.0 0.22517428 -0.22517428 0.00000000 1.0 0.21266460 -0.21266460 0.00000000 1.0 0.20015491 -0.20015491 0.00000000 1.0 0.18764523 -0.18764523 0.00000000 1.0 0.17513555 -0.17513555 0.00000000 1.0 0.16262587 -0.16262587 0.00000000 1.0 0.15011619 -0.15011619 0.00000000 1.0 0.13760650 -0.13760650 0.00000000 1.0 0.12509682 -0.12509682 0.00000000 1.0 0.11258714 -0.11258714 0.00000000 1.0 0.10007746 -0.10007746 0.00000000 1.0 0.08756777 -0.08756777 0.00000000 1.0 0.07505809 -0.07505809 0.00000000 1.0 0.06254841 -0.06254841 0.00000000 1.0 0.05003873 -0.05003873 0.00000000 1.0 0.03752905 -0.03752905 0.00000000 1.0 0.02501936 -0.02501936 0.00000000 1.0 0.01250968 -0.01250968 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 -0.00000000 0.00000000 1.0 0.04347826 -0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.08695652 -0.00000000 0.00000000 1.0 0.10869565 -0.00000000 0.00000000 1.0 0.13043478 0.00000000 0.00000000 1.0 0.15217391 0.00000000 0.00000000 1.0 0.17391304 -0.00000000 0.00000000 1.0 0.19565217 0.00000000 0.00000000 1.0 0.21739130 -0.00000000 0.00000000 1.0 0.23913043 0.00000000 0.00000000 1.0 0.26086957 0.00000000 0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.30434783 0.00000000 0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.34782609 -0.00000000 0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.39130435 0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.43478261 -0.00000000 0.00000000 1.0 0.45652174 0.00000000 0.00000000 1.0 0.47826087 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48750000 0.00000000 0.48750000 1.0 0.47500000 0.00000000 0.47500000 1.0 0.46250000 0.00000000 0.46250000 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42500000 0.00000000 0.42500000 1.0 0.41250000 0.00000000 0.41250000 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38750000 -0.00000000 0.38750000 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36250000 0.00000000 0.36250000 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33750000 0.00000000 0.33750000 1.0 0.32500000 -0.00000000 0.32500000 1.0 0.31250000 0.00000000 0.31250000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28750000 0.00000000 0.28750000 1.0 0.27500000 0.00000000 0.27500000 1.0 0.26250000 0.00000000 0.26250000 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23750000 0.00000000 0.23750000 1.0 0.22500000 0.00000000 0.22500000 1.0 0.21250000 -0.00000000 0.21250000 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17500000 -0.00000000 0.17500000 1.0 0.16250000 -0.00000000 0.16250000 1.0 0.15000000 -0.00000000 0.15000000 1.0 0.13750000 0.00000000 0.13750000 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11250000 -0.00000000 0.11250000 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08750000 0.00000000 0.08750000 1.0 0.07500000 -0.00000000 0.07500000 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03750000 0.00000000 0.03750000 1.0 0.02500000 -0.00000000 0.02500000 1.0 0.01250000 0.00000000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0