! Pwscf input file created with ciftopw.py ! Compound: NaV(SO4)2 &control calculation = 'bands' prefix = 'NaVxSO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0107437963765715 celldm(2) = 1.0000000000000000 celldm(3) = 1.4963464988247590 celldm(4) = 0.0274425481835682 celldm(5) = 0.0274425481835682 celldm(6) = 0.4144745233435225 nat = 12 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 646.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.01250000 0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.03750000 0.03750000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07500000 0.07500000 0.00000000 1.0 0.08750000 0.08750000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.11250000 0.11250000 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.13750000 0.13750000 0.00000000 1.0 0.15000000 0.15000000 0.00000000 1.0 0.16250000 0.16250000 0.00000000 1.0 0.17500000 0.17500000 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.21250000 0.21250000 0.00000000 1.0 0.22500000 0.22500000 0.00000000 1.0 0.23750000 0.23750000 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26250000 0.26250000 0.00000000 1.0 0.27500000 0.27500000 0.00000000 1.0 0.28750000 0.28750000 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.32500000 0.32500000 0.00000000 1.0 0.33750000 0.33750000 0.00000000 1.0 0.35000000 0.35000000 0.00000000 1.0 0.36250000 0.36250000 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.38750000 0.38750000 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.41250000 0.41250000 -0.00000000 1.0 0.42500000 0.42500000 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.45000000 0.45000000 0.00000000 1.0 0.46250000 0.46250000 -0.00000000 1.0 0.47500000 0.47500000 0.00000000 1.0 0.48750000 0.48750000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50041174 0.50041174 0.02245100 1.0 0.50082349 0.50082349 0.04490201 1.0 0.50123523 0.50123523 0.06735301 1.0 0.50164698 0.50164698 0.08980401 1.0 0.50205872 0.50205872 0.11225502 1.0 0.50247047 0.50247047 0.13470602 1.0 0.50288221 0.50288221 0.15715703 1.0 0.50329396 0.50329396 0.17960803 1.0 0.50370570 0.50370570 0.20205903 1.0 0.50411745 0.50411745 0.22451004 1.0 0.50452919 0.50452919 0.24696104 1.0 0.50494094 0.50494094 0.26941204 1.0 0.50535268 0.50535268 0.29186305 1.0 0.50576443 0.50576443 0.31431405 1.0 0.50617617 0.50617617 0.33676505 1.0 0.50658792 0.50658792 0.35921606 1.0 0.50699966 0.50699966 0.38166706 1.0 0.50741140 0.50741140 0.40411806 1.0 0.50782315 0.50782315 0.42656907 1.0 0.50823489 0.50823489 0.44902007 1.0 0.50864664 0.50864664 0.47147108 1.0 0.50864664 0.50864664 0.47147108 1.0 0.50432332 0.50432332 0.48573554 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50790534 0.49209466 0.50000000 1.0 0.51581068 0.48418932 0.50000000 1.0 0.52371602 0.47628398 0.50000000 1.0 0.53162136 0.46837864 0.50000000 1.0 0.53952670 0.46047330 0.50000000 1.0 0.54743204 0.45256796 0.50000000 1.0 0.55533738 0.44466262 0.50000000 1.0 0.56324272 0.43675728 0.50000000 1.0 0.57114806 0.42885194 0.50000000 1.0 0.57905340 0.42094660 0.50000000 1.0 0.58695874 0.41304126 0.50000000 1.0 0.59486408 0.40513592 0.50000000 1.0 0.60276941 0.39723059 0.50000000 1.0 0.61067475 0.38932525 0.50000000 1.0 0.61858009 0.38141991 0.50000000 1.0 0.62648543 0.37351457 0.50000000 1.0 0.63439077 0.36560923 0.50000000 1.0 0.64229611 0.35770389 0.50000000 1.0 0.65020145 0.34979855 0.50000000 1.0 0.34979855 -0.34979855 0.50000000 1.0 0.34166370 -0.34166370 0.50000000 1.0 0.33352885 -0.33352885 0.50000000 1.0 0.32539400 -0.32539400 0.50000000 1.0 0.31725915 -0.31725915 0.50000000 1.0 0.30912430 -0.30912430 0.50000000 1.0 0.30098945 -0.30098945 0.50000000 1.0 0.29285460 -0.29285460 0.50000000 1.0 0.28471975 -0.28471975 0.50000000 1.0 0.27658490 -0.27658490 0.50000000 1.0 0.26845005 -0.26845005 0.50000000 1.0 0.26031520 -0.26031520 0.50000000 1.0 0.25218035 -0.25218035 0.50000000 1.0 0.24404550 -0.24404550 0.50000000 1.0 0.23591065 -0.23591065 0.50000000 1.0 0.22777580 -0.22777580 0.50000000 1.0 0.21964095 -0.21964095 0.50000000 1.0 0.21150610 -0.21150610 0.50000000 1.0 0.20337125 -0.20337125 0.50000000 1.0 0.19523640 -0.19523640 0.50000000 1.0 0.18710155 -0.18710155 0.50000000 1.0 0.17896670 -0.17896670 0.50000000 1.0 0.17083185 -0.17083185 0.50000000 1.0 0.16269700 -0.16269700 0.50000000 1.0 0.15456215 -0.15456215 0.50000000 1.0 0.14642730 -0.14642730 0.50000000 1.0 0.13829245 -0.13829245 0.50000000 1.0 0.13015760 -0.13015760 0.50000000 1.0 0.12202275 -0.12202275 0.50000000 1.0 0.11388790 -0.11388790 0.50000000 1.0 0.10575305 -0.10575305 0.50000000 1.0 0.09761820 -0.09761820 0.50000000 1.0 0.08948335 -0.08948335 0.50000000 1.0 0.08134850 -0.08134850 0.50000000 1.0 0.07321365 -0.07321365 0.50000000 1.0 0.06507880 -0.06507880 0.50000000 1.0 0.05694395 -0.05694395 0.50000000 1.0 0.04880910 -0.04880910 0.50000000 1.0 0.04067425 -0.04067425 0.50000000 1.0 0.03253940 -0.03253940 0.50000000 1.0 0.02440455 -0.02440455 0.50000000 1.0 0.01626970 -0.01626970 0.50000000 1.0 0.00813485 -0.00813485 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01259880 0.01259880 0.50073151 1.0 0.02519761 0.02519761 0.50146302 1.0 0.03779641 0.03779641 0.50219453 1.0 0.05039522 0.05039522 0.50292604 1.0 0.06299402 0.06299402 0.50365755 1.0 0.07559282 0.07559282 0.50438907 1.0 0.08819163 0.08819163 0.50512058 1.0 0.10079043 0.10079043 0.50585209 1.0 0.11338924 0.11338924 0.50658360 1.0 0.12598804 0.12598804 0.50731511 1.0 0.13858685 0.13858685 0.50804662 1.0 0.15118565 0.15118565 0.50877813 1.0 0.16378445 0.16378445 0.50950964 1.0 0.17638326 0.17638326 0.51024115 1.0 0.18898206 0.18898206 0.51097266 1.0 0.20158087 0.20158087 0.51170417 1.0 0.21417967 0.21417967 0.51243569 1.0 0.22677847 0.22677847 0.51316720 1.0 0.23937728 0.23937728 0.51389871 1.0 0.25197608 0.25197608 0.51463022 1.0 0.26457489 0.26457489 0.51536173 1.0 0.27717369 0.27717369 0.51609324 1.0 0.28977250 0.28977250 0.51682475 1.0 0.30237130 0.30237130 0.51755626 1.0 0.31497010 0.31497010 0.51828777 1.0 0.32756891 0.32756891 0.51901928 1.0 0.34016771 0.34016771 0.51975079 1.0 0.35276652 0.35276652 0.52048230 1.0 0.36536532 0.36536532 0.52121382 1.0 0.37796412 0.37796412 0.52194533 1.0 0.39056293 0.39056293 0.52267684 1.0 0.40316173 0.40316173 0.52340835 1.0 0.41576054 0.41576054 0.52413986 1.0 0.42835934 0.42835934 0.52487137 1.0 0.44095814 0.44095814 0.52560288 1.0 0.45355695 0.45355695 0.52633439 1.0 0.46615575 0.46615575 0.52706590 1.0 0.47875456 0.47875456 0.52779741 1.0 0.49135336 0.49135336 0.52852892 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50813342 0.49186658 0.00000000 1.0 0.51626684 0.48373316 0.00000000 1.0 0.52440025 0.47559975 0.00000000 1.0 0.53253367 0.46746633 0.00000000 1.0 0.54066709 0.45933291 0.00000000 1.0 0.54880051 0.45119949 0.00000000 1.0 0.55693393 0.44306607 0.00000000 1.0 0.56506734 0.43493266 0.00000000 1.0 0.57320076 0.42679924 0.00000000 1.0 0.58133418 0.41866582 0.00000000 1.0 0.58946760 0.41053240 0.00000000 1.0 0.59760101 0.40239899 0.00000000 1.0 0.60573443 0.39426557 0.00000000 1.0 0.61386785 0.38613215 0.00000000 1.0 0.62200127 0.37799873 0.00000000 1.0 0.63013469 0.36986531 0.00000000 1.0 0.63826810 0.36173190 0.00000000 1.0 0.64640152 0.35359848 0.00000000 1.0 0.35359848 -0.35359848 0.00000000 1.0 0.34556215 -0.34556215 0.00000000 1.0 0.33752582 -0.33752582 0.00000000 1.0 0.32948949 -0.32948949 0.00000000 1.0 0.32145316 -0.32145316 0.00000000 1.0 0.31341683 -0.31341683 0.00000000 1.0 0.30538050 -0.30538050 0.00000000 1.0 0.29734417 -0.29734417 0.00000000 1.0 0.28930785 -0.28930785 0.00000000 1.0 0.28127152 -0.28127152 0.00000000 1.0 0.27323519 -0.27323519 0.00000000 1.0 0.26519886 -0.26519886 0.00000000 1.0 0.25716253 -0.25716253 0.00000000 1.0 0.24912620 -0.24912620 0.00000000 1.0 0.24108987 -0.24108987 0.00000000 1.0 0.23305354 -0.23305354 0.00000000 1.0 0.22501721 -0.22501721 0.00000000 1.0 0.21698088 -0.21698088 0.00000000 1.0 0.20894456 -0.20894456 0.00000000 1.0 0.20090823 -0.20090823 0.00000000 1.0 0.19287190 -0.19287190 0.00000000 1.0 0.18483557 -0.18483557 0.00000000 1.0 0.17679924 -0.17679924 0.00000000 1.0 0.16876291 -0.16876291 0.00000000 1.0 0.16072658 -0.16072658 0.00000000 1.0 0.15269025 -0.15269025 0.00000000 1.0 0.14465392 -0.14465392 0.00000000 1.0 0.13661759 -0.13661759 0.00000000 1.0 0.12858126 -0.12858126 0.00000000 1.0 0.12054494 -0.12054494 0.00000000 1.0 0.11250861 -0.11250861 0.00000000 1.0 0.10447228 -0.10447228 0.00000000 1.0 0.09643595 -0.09643595 0.00000000 1.0 0.08839962 -0.08839962 0.00000000 1.0 0.08036329 -0.08036329 0.00000000 1.0 0.07232696 -0.07232696 0.00000000 1.0 0.06429063 -0.06429063 0.00000000 1.0 0.05625430 -0.05625430 0.00000000 1.0 0.04821797 -0.04821797 0.00000000 1.0 0.04018165 -0.04018165 0.00000000 1.0 0.03214532 -0.03214532 0.00000000 1.0 0.02410899 -0.02410899 0.00000000 1.0 0.01607266 -0.01607266 0.00000000 1.0 0.00803633 -0.00803633 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.00000000 0.00000000 1.0 0.02702703 0.00000000 0.00000000 1.0 0.04054054 0.00000000 0.00000000 1.0 0.05405405 0.00000000 0.00000000 1.0 0.06756757 0.00000000 0.00000000 1.0 0.08108108 0.00000000 0.00000000 1.0 0.09459459 0.00000000 0.00000000 1.0 0.10810811 0.00000000 0.00000000 1.0 0.12162162 0.00000000 0.00000000 1.0 0.13513514 0.00000000 0.00000000 1.0 0.14864865 0.00000000 0.00000000 1.0 0.16216216 0.00000000 0.00000000 1.0 0.17567568 0.00000000 0.00000000 1.0 0.18918919 0.00000000 0.00000000 1.0 0.20270270 0.00000000 0.00000000 1.0 0.21621622 0.00000000 0.00000000 1.0 0.22972973 0.00000000 0.00000000 1.0 0.24324324 0.00000000 0.00000000 1.0 0.25675676 0.00000000 0.00000000 1.0 0.27027027 0.00000000 0.00000000 1.0 0.28378378 0.00000000 0.00000000 1.0 0.29729730 0.00000000 0.00000000 1.0 0.31081081 -0.00000000 0.00000000 1.0 0.32432432 0.00000000 0.00000000 1.0 0.33783784 0.00000000 0.00000000 1.0 0.35135135 0.00000000 0.00000000 1.0 0.36486486 0.00000000 -0.00000000 1.0 0.37837838 0.00000000 0.00000000 1.0 0.39189189 -0.00000000 -0.00000000 1.0 0.40540541 0.00000000 0.00000000 1.0 0.41891892 0.00000000 0.00000000 1.0 0.43243243 0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.45945946 0.00000000 0.00000000 1.0 0.47297297 0.00000000 0.00000000 1.0 0.48648649 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.48837209 1.0 0.47674419 -0.00000000 0.47674419 1.0 0.46511628 0.00000000 0.46511628 1.0 0.45348837 0.00000000 0.45348837 1.0 0.44186047 0.00000000 0.44186047 1.0 0.43023256 -0.00000000 0.43023256 1.0 0.41860465 -0.00000000 0.41860465 1.0 0.40697674 0.00000000 0.40697674 1.0 0.39534884 -0.00000000 0.39534884 1.0 0.38372093 0.00000000 0.38372093 1.0 0.37209302 0.00000000 0.37209302 1.0 0.36046512 -0.00000000 0.36046512 1.0 0.34883721 0.00000000 0.34883721 1.0 0.33720930 -0.00000000 0.33720930 1.0 0.32558140 -0.00000000 0.32558140 1.0 0.31395349 0.00000000 0.31395349 1.0 0.30232558 0.00000000 0.30232558 1.0 0.29069767 -0.00000000 0.29069767 1.0 0.27906977 0.00000000 0.27906977 1.0 0.26744186 0.00000000 0.26744186 1.0 0.25581395 0.00000000 0.25581395 1.0 0.24418605 0.00000000 0.24418605 1.0 0.23255814 0.00000000 0.23255814 1.0 0.22093023 -0.00000000 0.22093023 1.0 0.20930233 -0.00000000 0.20930233 1.0 0.19767442 0.00000000 0.19767442 1.0 0.18604651 0.00000000 0.18604651 1.0 0.17441860 0.00000000 0.17441860 1.0 0.16279070 -0.00000000 0.16279070 1.0 0.15116279 -0.00000000 0.15116279 1.0 0.13953488 0.00000000 0.13953488 1.0 0.12790698 0.00000000 0.12790698 1.0 0.11627907 -0.00000000 0.11627907 1.0 0.10465116 -0.00000000 0.10465116 1.0 0.09302326 -0.00000000 0.09302326 1.0 0.08139535 -0.00000000 0.08139535 1.0 0.06976744 0.00000000 0.06976744 1.0 0.05813953 0.00000000 0.05813953 1.0 0.04651163 0.00000000 0.04651163 1.0 0.03488372 0.00000000 0.03488372 1.0 0.02325581 0.00000000 0.02325581 1.0 0.01162791 -0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0