! Pwscf input file created with ciftopw.py ! Compound: Nb6Fe7 &control calculation = 'bands' prefix = 'Nb6Fe7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6009078615459984 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8633162889415564 celldm(5) = 0.8633162889415564 celldm(6) = 0.8633162889415564 nat = 13 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 251 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 0.00000000 0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.11842105 0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.17105263 0.00000000 0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19736842 0.00000000 0.00000000 1.0 0.21052632 0.00000000 0.00000000 1.0 0.22368421 0.00000000 -0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.32894737 0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 0.00000000 0.00000000 1.0 0.40789474 0.00000000 0.00000000 1.0 0.42105263 0.00000000 0.00000000 1.0 0.43421053 0.00000000 0.00000000 1.0 0.44736842 0.00000000 -0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00764068 -0.00764068 1.0 0.50000000 0.01528136 -0.01528136 1.0 0.50000000 0.02292205 -0.02292205 1.0 0.50000000 0.03056273 -0.03056273 1.0 0.50000000 0.03820341 -0.03820341 1.0 0.50000000 0.04584409 -0.04584409 1.0 0.50000000 0.05348478 -0.05348478 1.0 0.50000000 0.06112546 -0.06112546 1.0 0.50000000 0.06876614 -0.06876614 1.0 0.50000000 0.07640682 -0.07640682 1.0 0.50000000 0.08404751 -0.08404751 1.0 0.50000000 0.09168819 -0.09168819 1.0 0.50000000 0.09932887 -0.09932887 1.0 0.50000000 0.10696955 -0.10696955 1.0 0.50000000 0.11461023 -0.11461023 1.0 0.50000000 0.12225092 -0.12225092 1.0 0.50000000 0.12989160 -0.12989160 1.0 0.50000000 0.13753228 -0.13753228 1.0 0.50000000 0.14517296 -0.14517296 1.0 0.50000000 0.15281365 -0.15281365 1.0 0.50000000 0.16045433 -0.16045433 1.0 0.50000000 0.16809501 -0.16809501 1.0 0.50000000 0.17573569 -0.17573569 1.0 0.50000000 0.18337638 -0.18337638 1.0 0.81662362 0.50000000 0.18337638 1.0 0.80890110 0.50000000 0.19109890 1.0 0.80117857 0.50000000 0.19882143 1.0 0.79345604 0.50000000 0.20654396 1.0 0.78573351 0.50000000 0.21426649 1.0 0.77801099 0.50000000 0.22198901 1.0 0.77028846 0.50000000 0.22971154 1.0 0.76256593 0.50000000 0.23743407 1.0 0.75484340 0.50000000 0.24515660 1.0 0.74712088 0.50000000 0.25287912 1.0 0.73939835 0.50000000 0.26060165 1.0 0.73167582 0.50000000 0.26832418 1.0 0.72395330 0.50000000 0.27604670 1.0 0.71623077 0.50000000 0.28376923 1.0 0.70850824 0.50000000 0.29149176 1.0 0.70078571 0.50000000 0.29921429 1.0 0.69306319 0.50000000 0.30693681 1.0 0.68534066 0.50000000 0.31465934 1.0 0.67761813 0.50000000 0.32238187 1.0 0.66989560 0.50000000 0.33010440 1.0 0.66217308 0.50000000 0.33782692 1.0 0.65445055 0.50000000 0.34554945 1.0 0.64672802 0.50000000 0.35327198 1.0 0.63900549 0.50000000 0.36099451 1.0 0.63128297 0.50000000 0.36871703 1.0 0.62356044 0.50000000 0.37643956 1.0 0.61583791 0.50000000 0.38416209 1.0 0.60811538 0.50000000 0.39188462 1.0 0.60039286 0.50000000 0.39960714 1.0 0.59267033 0.50000000 0.40732967 1.0 0.58494780 0.50000000 0.41505220 1.0 0.57722527 0.50000000 0.42277473 1.0 0.56950275 0.50000000 0.43049725 1.0 0.56178022 0.50000000 0.43821978 1.0 0.55405769 0.50000000 0.44594231 1.0 0.54633516 0.50000000 0.45366484 1.0 0.53861264 0.50000000 0.46138736 1.0 0.53089011 0.50000000 0.46910989 1.0 0.52316758 0.50000000 0.47683242 1.0 0.51544505 0.50000000 0.48455495 1.0 0.50772253 0.50000000 0.49227747 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47222222 0.47222222 0.47222222 1.0 0.44444444 0.44444444 0.44444444 1.0 0.41666667 0.41666667 0.41666667 1.0 0.38888889 0.38888889 0.38888889 1.0 0.36111111 0.36111111 0.36111111 1.0 0.33333333 0.33333333 0.33333333 1.0 0.30555556 0.30555556 0.30555556 1.0 0.27777778 0.27777778 0.27777778 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22222222 0.22222222 0.22222222 1.0 0.19444444 0.19444444 0.19444444 1.0 0.16666667 0.16666667 0.16666667 1.0 0.13888889 0.13888889 0.13888889 1.0 0.11111111 0.11111111 0.11111111 1.0 0.08333333 0.08333333 0.08333333 1.0 0.05555556 0.05555556 0.05555556 1.0 0.02777778 0.02777778 0.02777778 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00759307 0.00000000 -0.00759307 1.0 0.01518614 0.00000000 -0.01518614 1.0 0.02277921 0.00000000 -0.02277921 1.0 0.03037228 0.00000000 -0.03037228 1.0 0.03796535 0.00000000 -0.03796535 1.0 0.04555843 0.00000000 -0.04555843 1.0 0.05315150 0.00000000 -0.05315150 1.0 0.06074457 0.00000000 -0.06074457 1.0 0.06833764 0.00000000 -0.06833764 1.0 0.07593071 0.00000000 -0.07593071 1.0 0.08352378 0.00000000 -0.08352378 1.0 0.09111685 0.00000000 -0.09111685 1.0 0.09870992 0.00000000 -0.09870992 1.0 0.10630299 0.00000000 -0.10630299 1.0 0.11389606 0.00000000 -0.11389606 1.0 0.12148913 0.00000000 -0.12148913 1.0 0.12908220 0.00000000 -0.12908220 1.0 0.13667528 0.00000000 -0.13667528 1.0 0.14426835 0.00000000 -0.14426835 1.0 0.15186142 0.00000000 -0.15186142 1.0 0.15945449 0.00000000 -0.15945449 1.0 0.16704756 0.00000000 -0.16704756 1.0 0.17464063 0.00000000 -0.17464063 1.0 0.18223370 0.00000000 -0.18223370 1.0 0.18982677 0.00000000 -0.18982677 1.0 0.19741984 0.00000000 -0.19741984 1.0 0.20501291 0.00000000 -0.20501291 1.0 0.21260598 0.00000000 -0.21260598 1.0 0.22019905 0.00000000 -0.22019905 1.0 0.22779213 0.00000000 -0.22779213 1.0 0.23538520 0.00000000 -0.23538520 1.0 0.24297827 0.00000000 -0.24297827 1.0 0.25057134 0.00000000 -0.25057134 1.0 0.25816441 0.00000000 -0.25816441 1.0 0.26575748 0.00000000 -0.26575748 1.0 0.27335055 0.00000000 -0.27335055 1.0 0.28094362 0.00000000 -0.28094362 1.0 0.28853669 0.00000000 -0.28853669 1.0 0.29612976 0.00000000 -0.29612976 1.0 0.30372283 0.00000000 -0.30372283 1.0 0.31131590 0.00000000 -0.31131590 1.0 0.31890898 0.00000000 -0.31890898 1.0 0.32650205 0.00000000 -0.32650205 1.0 0.33409512 0.00000000 -0.33409512 1.0 0.34168819 0.00000000 -0.34168819 1.0 0.65831181 0.34168819 0.00000000 1.0 0.65077315 0.34922685 0.00000000 1.0 0.64323450 0.35676550 0.00000000 1.0 0.63569584 0.36430416 0.00000000 1.0 0.62815718 0.37184282 0.00000000 1.0 0.62061852 0.37938148 0.00000000 1.0 0.61307987 0.38692013 0.00000000 1.0 0.60554121 0.39445879 0.00000000 1.0 0.59800255 0.40199745 0.00000000 1.0 0.59046389 0.40953611 0.00000000 1.0 0.58292523 0.41707477 0.00000000 1.0 0.57538658 0.42461342 0.00000000 1.0 0.56784792 0.43215208 0.00000000 1.0 0.56030926 0.43969074 0.00000000 1.0 0.55277060 0.44722940 0.00000000 1.0 0.54523195 0.45476805 0.00000000 1.0 0.53769329 0.46230671 0.00000000 1.0 0.53015463 0.46984537 0.00000000 1.0 0.52261597 0.47738403 0.00000000 1.0 0.51507732 0.48492268 0.00000000 1.0 0.50753866 0.49246134 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52261597 0.52261597 0.02619663 1.0 0.54523195 0.54523195 0.05239325 1.0 0.56784792 0.56784792 0.07858988 1.0 0.59046389 0.59046389 0.10478650 1.0 0.61307987 0.61307987 0.13098313 1.0 0.63569584 0.63569584 0.15717975 1.0 0.65831181 0.65831181 0.18337638 1.0 0.65831181 0.65831181 0.18337638 1.0 0.65391426 0.65391426 0.19217148 1.0 0.64951671 0.64951671 0.20096658 1.0 0.64511916 0.64511916 0.20976168 1.0 0.64072161 0.64072161 0.21855678 1.0 0.63632406 0.63632406 0.22735188 1.0 0.63192651 0.63192651 0.23614698 1.0 0.62752896 0.62752896 0.24494208 1.0 0.62313141 0.62313141 0.25373718 1.0 0.61873386 0.61873386 0.26253228 1.0 0.61433631 0.61433631 0.27132738 1.0 0.60993876 0.60993876 0.28012248 1.0 0.60554121 0.60554121 0.28891758 1.0 0.60114366 0.60114366 0.29771268 1.0 0.59674611 0.59674611 0.30650779 1.0 0.59234856 0.59234856 0.31530289 1.0 0.58795101 0.58795101 0.32409799 1.0 0.58355346 0.58355346 0.33289309 1.0 0.57915591 0.57915591 0.34168819 1.0 0.57475836 0.57475836 0.35048329 1.0 0.57036081 0.57036081 0.35927839 1.0 0.56596326 0.56596326 0.36807349 1.0 0.56156570 0.56156570 0.37686859 1.0 0.55716815 0.55716815 0.38566369 1.0 0.55277060 0.55277060 0.39445879 1.0 0.54837305 0.54837305 0.40325389 1.0 0.54397550 0.54397550 0.41204899 1.0 0.53957795 0.53957795 0.42084409 1.0 0.53518040 0.53518040 0.42963919 1.0 0.53078285 0.53078285 0.43843430 1.0 0.52638530 0.52638530 0.44722940 1.0 0.52198775 0.52198775 0.45602450 1.0 0.51759020 0.51759020 0.46481960 1.0 0.51319265 0.51319265 0.47361470 1.0 0.50879510 0.50879510 0.48240980 1.0 0.50439755 0.50439755 0.49120490 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52638530 0.02847402 0.02847402 1.0 0.55277060 0.05694803 0.05694803 1.0 0.57915591 0.08542205 0.08542205 1.0 0.60554121 0.11389606 0.11389606 1.0 0.63192651 0.14237008 0.14237008 1.0 0.65831181 0.17084409 0.17084409 1.0 0.68469711 0.19931811 0.19931811 1.0 0.71108242 0.22779213 0.22779213 1.0 0.73746772 0.25626614 0.25626614 1.0 0.76385302 0.28474016 0.28474016 1.0 0.79023832 0.31321417 0.31321417 1.0 0.81662362 0.34168819 0.34168819 1.0