! Pwscf input file created with ciftopw.py ! Compound: NClO6 &control calculation = 'bands' prefix = 'NClO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9388858215462648 celldm(2) = 1.0000000000000000 celldm(3) = 1.2610973315516341 celldm(4) = 0.2976720270602674 celldm(5) = 0.2976720270602674 celldm(6) = 0.2520233973976360 nat = 16 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 258 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.03947368 0.03947368 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.06578947 0.06578947 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.09210526 0.09210526 0.00000000 1.0 0.10526316 0.10526316 0.00000000 1.0 0.11842105 0.11842105 0.00000000 1.0 0.13157895 0.13157895 0.00000000 1.0 0.14473684 0.14473684 0.00000000 1.0 0.15789474 0.15789474 0.00000000 1.0 0.17105263 0.17105263 0.00000000 1.0 0.18421053 0.18421053 0.00000000 1.0 0.19736842 0.19736842 0.00000000 1.0 0.21052632 0.21052632 0.00000000 1.0 0.22368421 0.22368421 -0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26315789 0.26315789 0.00000000 1.0 0.27631579 0.27631579 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.30263158 0.30263158 0.00000000 1.0 0.31578947 0.31578947 0.00000000 1.0 0.32894737 0.32894737 0.00000000 1.0 0.34210526 0.34210526 0.00000000 1.0 0.35526316 0.35526316 0.00000000 1.0 0.36842105 0.36842105 0.00000000 1.0 0.38157895 0.38157895 -0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.40789474 0.40789474 -0.00000000 1.0 0.42105263 0.42105263 0.00000000 1.0 0.43421053 0.43421053 0.00000000 1.0 0.44736842 0.44736842 -0.00000000 1.0 0.46052632 0.46052632 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.48684211 0.48684211 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50500356 0.50500356 0.02119776 1.0 0.51000713 0.51000713 0.04239552 1.0 0.51501069 0.51501069 0.06359328 1.0 0.52001425 0.52001425 0.08479104 1.0 0.52501782 0.52501782 0.10598880 1.0 0.53002138 0.53002138 0.12718656 1.0 0.53502494 0.53502494 0.14838432 1.0 0.54002850 0.54002850 0.16958208 1.0 0.54503207 0.54503207 0.19077984 1.0 0.55003563 0.55003563 0.21197760 1.0 0.55503919 0.55503919 0.23317535 1.0 0.55503919 0.55503919 0.23317535 1.0 0.55136991 0.55136991 0.25096366 1.0 0.54770063 0.54770063 0.26875197 1.0 0.54403136 0.54403136 0.28654028 1.0 0.54036208 0.54036208 0.30432859 1.0 0.53669280 0.53669280 0.32211690 1.0 0.53302352 0.53302352 0.33990521 1.0 0.52935424 0.52935424 0.35769352 1.0 0.52568496 0.52568496 0.37548183 1.0 0.52201568 0.52201568 0.39327014 1.0 0.51834640 0.51834640 0.41105845 1.0 0.51467712 0.51467712 0.42884676 1.0 0.51100784 0.51100784 0.44663507 1.0 0.50733856 0.50733856 0.46442338 1.0 0.50366928 0.50366928 0.48221169 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51054357 0.48945643 0.50000000 1.0 0.52108713 0.47891287 0.50000000 1.0 0.53163070 0.46836930 0.50000000 1.0 0.54217427 0.45782573 0.50000000 1.0 0.55271783 0.44728217 0.50000000 1.0 0.56326140 0.43673860 0.50000000 1.0 0.57380497 0.42619503 0.50000000 1.0 0.58434854 0.41565146 0.50000000 1.0 0.59489210 0.40510790 0.50000000 1.0 0.60543567 0.39456433 0.50000000 1.0 0.61597924 0.38402076 0.50000000 1.0 0.62652280 0.37347720 0.50000000 1.0 0.63706637 0.36293363 0.50000000 1.0 0.64760994 0.35239006 0.50000000 1.0 0.65815350 0.34184650 0.50000000 1.0 0.34184650 -0.34184650 0.50000000 1.0 0.33081919 -0.33081919 0.50000000 1.0 0.31979188 -0.31979188 0.50000000 1.0 0.30876458 -0.30876458 0.50000000 1.0 0.29773727 -0.29773727 0.50000000 1.0 0.28670996 -0.28670996 0.50000000 1.0 0.27568266 -0.27568266 0.50000000 1.0 0.26465535 -0.26465535 0.50000000 1.0 0.25362805 -0.25362805 0.50000000 1.0 0.24260074 -0.24260074 0.50000000 1.0 0.23157343 -0.23157343 0.50000000 1.0 0.22054613 -0.22054613 0.50000000 1.0 0.20951882 -0.20951882 0.50000000 1.0 0.19849151 -0.19849151 0.50000000 1.0 0.18746421 -0.18746421 0.50000000 1.0 0.17643690 -0.17643690 0.50000000 1.0 0.16540960 -0.16540960 0.50000000 1.0 0.15438229 -0.15438229 0.50000000 1.0 0.14335498 -0.14335498 0.50000000 1.0 0.13232768 -0.13232768 0.50000000 1.0 0.12130037 -0.12130037 0.50000000 1.0 0.11027306 -0.11027306 0.50000000 1.0 0.09924576 -0.09924576 0.50000000 1.0 0.08821845 -0.08821845 0.50000000 1.0 0.07719114 -0.07719114 0.50000000 1.0 0.06616384 -0.06616384 0.50000000 1.0 0.05513653 -0.05513653 0.50000000 1.0 0.04410923 -0.04410923 0.50000000 1.0 0.03308192 -0.03308192 0.50000000 1.0 0.02205461 -0.02205461 0.50000000 1.0 0.01102731 -0.01102731 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01435357 0.01435357 0.50860725 1.0 0.02870715 0.02870715 0.51721449 1.0 0.04306072 0.04306072 0.52582174 1.0 0.05741430 0.05741430 0.53442899 1.0 0.07176787 0.07176787 0.54303623 1.0 0.08612145 0.08612145 0.55164348 1.0 0.10047502 0.10047502 0.56025073 1.0 0.11482860 0.11482860 0.56885797 1.0 0.12918217 0.12918217 0.57746522 1.0 0.14353574 0.14353574 0.58607247 1.0 0.15788932 0.15788932 0.59467971 1.0 0.17224289 0.17224289 0.60328696 1.0 0.18659647 0.18659647 0.61189421 1.0 0.20095004 0.20095004 0.62050145 1.0 0.21530362 0.21530362 0.62910870 1.0 0.22965719 0.22965719 0.63771595 1.0 0.24401076 0.24401076 0.64632319 1.0 0.25836434 0.25836434 0.65493044 1.0 0.27271791 0.27271791 0.66353769 1.0 0.28707149 0.28707149 0.67214493 1.0 0.30142506 0.30142506 0.68075218 1.0 0.31577864 0.31577864 0.68935943 1.0 0.33013221 0.33013221 0.69796667 1.0 0.34448579 0.34448579 0.70657392 1.0 0.35883936 0.35883936 0.71518117 1.0 0.37319293 0.37319293 0.72378841 1.0 0.38754651 0.38754651 0.73239566 1.0 0.40190008 0.40190008 0.74100291 1.0 0.41625366 0.41625366 0.74961015 1.0 0.43060723 0.43060723 0.75821740 1.0 0.44496081 0.44496081 0.76682465 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51086008 0.48913992 0.00000000 1.0 0.52172016 0.47827984 0.00000000 1.0 0.53258025 0.46741975 0.00000000 1.0 0.54344033 0.45655967 0.00000000 1.0 0.55430041 0.44569959 0.00000000 1.0 0.56516049 0.43483951 0.00000000 1.0 0.57602058 0.42397942 0.00000000 1.0 0.42397942 -0.42397942 0.00000000 1.0 0.41282207 -0.41282207 0.00000000 1.0 0.40166472 -0.40166472 0.00000000 1.0 0.39050736 -0.39050736 0.00000000 1.0 0.37935001 -0.37935001 0.00000000 1.0 0.36819266 -0.36819266 0.00000000 1.0 0.35703530 -0.35703530 0.00000000 1.0 0.34587795 -0.34587795 0.00000000 1.0 0.33472060 -0.33472060 0.00000000 1.0 0.32356324 -0.32356324 0.00000000 1.0 0.31240589 -0.31240589 0.00000000 1.0 0.30124854 -0.30124854 0.00000000 1.0 0.29009118 -0.29009118 0.00000000 1.0 0.27893383 -0.27893383 0.00000000 1.0 0.26777648 -0.26777648 0.00000000 1.0 0.25661913 -0.25661913 0.00000000 1.0 0.24546177 -0.24546177 0.00000000 1.0 0.23430442 -0.23430442 0.00000000 1.0 0.22314707 -0.22314707 0.00000000 1.0 0.21198971 -0.21198971 0.00000000 1.0 0.20083236 -0.20083236 0.00000000 1.0 0.18967501 -0.18967501 0.00000000 1.0 0.17851765 -0.17851765 0.00000000 1.0 0.16736030 -0.16736030 0.00000000 1.0 0.15620295 -0.15620295 0.00000000 1.0 0.14504559 -0.14504559 0.00000000 1.0 0.13388824 -0.13388824 0.00000000 1.0 0.12273089 -0.12273089 0.00000000 1.0 0.11157353 -0.11157353 0.00000000 1.0 0.10041618 -0.10041618 0.00000000 1.0 0.08925883 -0.08925883 0.00000000 1.0 0.07810147 -0.07810147 0.00000000 1.0 0.06694412 -0.06694412 0.00000000 1.0 0.05578677 -0.05578677 0.00000000 1.0 0.04462941 -0.04462941 0.00000000 1.0 0.03347206 -0.03347206 0.00000000 1.0 0.02231471 -0.02231471 0.00000000 1.0 0.01115735 -0.01115735 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 -0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 -0.00000000 1.0 0.17241379 0.00000000 -0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 0.00000000 -0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 0.00000000 -0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 0.00000000 -0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 0.00000000 -0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.48484848 1.0 0.46969697 0.00000000 0.46969697 1.0 0.45454545 0.00000000 0.45454545 1.0 0.43939394 0.00000000 0.43939394 1.0 0.42424242 0.00000000 0.42424242 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39393939 0.00000000 0.39393939 1.0 0.37878788 0.00000000 0.37878788 1.0 0.36363636 0.00000000 0.36363636 1.0 0.34848485 0.00000000 0.34848485 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30303030 0.00000000 0.30303030 1.0 0.28787879 0.00000000 0.28787879 1.0 0.27272727 0.00000000 0.27272727 1.0 0.25757576 0.00000000 0.25757576 1.0 0.24242424 0.00000000 0.24242424 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21212121 0.00000000 0.21212121 1.0 0.19696970 0.00000000 0.19696970 1.0 0.18181818 0.00000000 0.18181818 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15151515 0.00000000 0.15151515 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12121212 -0.00000000 0.12121212 1.0 0.10606061 -0.00000000 0.10606061 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.07575758 -0.00000000 0.07575758 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.04545455 0.00000000 0.04545455 1.0 0.03030303 0.00000000 0.03030303 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0