! Pwscf input file created with ciftopw.py ! Compound: Ni4B3 &control calculation = 'bands' prefix = 'Ni4B3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6282005149056857 celldm(2) = 1.0000000000000000 celldm(3) = 1.9367448132929246 celldm(4) = 0.1832227740450951 celldm(5) = 0.1832227740450951 celldm(6) = 0.2686605085111691 nat = 14 ntyp = 2 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 346 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00980392 0.00000000 1.0 0.01960784 0.01960784 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.03921569 0.03921569 0.00000000 1.0 0.04901961 0.04901961 0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.06862745 0.06862745 0.00000000 1.0 0.07843137 0.07843137 0.00000000 1.0 0.08823529 0.08823529 0.00000000 1.0 0.09803922 0.09803922 0.00000000 1.0 0.10784314 0.10784314 0.00000000 1.0 0.11764706 0.11764706 0.00000000 1.0 0.12745098 0.12745098 0.00000000 1.0 0.13725490 0.13725490 0.00000000 1.0 0.14705882 0.14705882 0.00000000 1.0 0.15686275 0.15686275 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.17647059 0.17647059 0.00000000 1.0 0.18627451 0.18627451 0.00000000 1.0 0.19607843 0.19607843 0.00000000 1.0 0.20588235 0.20588235 0.00000000 1.0 0.21568627 0.21568627 0.00000000 1.0 0.22549020 0.22549020 0.00000000 1.0 0.23529412 0.23529412 0.00000000 1.0 0.24509804 0.24509804 0.00000000 1.0 0.25490196 0.25490196 0.00000000 1.0 0.26470588 0.26470588 0.00000000 1.0 0.27450980 0.27450980 0.00000000 1.0 0.28431373 0.28431373 0.00000000 1.0 0.29411765 0.29411765 0.00000000 1.0 0.30392157 0.30392157 0.00000000 1.0 0.31372549 0.31372549 0.00000000 1.0 0.32352941 0.32352941 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.34313725 0.34313725 0.00000000 1.0 0.35294118 0.35294118 0.00000000 1.0 0.36274510 0.36274510 0.00000000 1.0 0.37254902 0.37254902 0.00000000 1.0 0.38235294 0.38235294 0.00000000 1.0 0.39215686 0.39215686 0.00000000 1.0 0.40196078 0.40196078 0.00000000 1.0 0.41176471 0.41176471 0.00000000 1.0 0.42156863 0.42156863 0.00000000 1.0 0.43137255 0.43137255 0.00000000 1.0 0.44117647 0.44117647 0.00000000 1.0 0.45098039 0.45098039 0.00000000 1.0 0.46078431 0.46078431 0.00000000 1.0 0.47058824 0.47058824 0.00000000 1.0 0.48039216 0.48039216 0.00000000 1.0 0.49019608 0.49019608 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50220049 0.50220049 0.02326009 1.0 0.50440097 0.50440097 0.04652018 1.0 0.50660146 0.50660146 0.06978027 1.0 0.50880194 0.50880194 0.09304037 1.0 0.51100243 0.51100243 0.11630046 1.0 0.51320291 0.51320291 0.13956055 1.0 0.51540340 0.51540340 0.16282064 1.0 0.51760388 0.51760388 0.18608073 1.0 0.51980437 0.51980437 0.20934082 1.0 0.52200485 0.52200485 0.23260091 1.0 0.52200485 0.52200485 0.23260091 1.0 0.52017112 0.52017112 0.25488417 1.0 0.51833738 0.51833738 0.27716743 1.0 0.51650364 0.51650364 0.29945069 1.0 0.51466990 0.51466990 0.32173394 1.0 0.51283616 0.51283616 0.34401720 1.0 0.51100243 0.51100243 0.36630046 1.0 0.50916869 0.50916869 0.38858371 1.0 0.50733495 0.50733495 0.41086697 1.0 0.50550121 0.50550121 0.43315023 1.0 0.50366748 0.50366748 0.45543349 1.0 0.50183374 0.50183374 0.47771674 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50744834 0.49255166 0.50000000 1.0 0.51489669 0.48510331 0.50000000 1.0 0.52234503 0.47765497 0.50000000 1.0 0.52979337 0.47020663 0.50000000 1.0 0.53724172 0.46275828 0.50000000 1.0 0.54469006 0.45530994 0.50000000 1.0 0.55213840 0.44786160 0.50000000 1.0 0.55958675 0.44041325 0.50000000 1.0 0.56703509 0.43296491 0.50000000 1.0 0.57448343 0.42551657 0.50000000 1.0 0.58193178 0.41806822 0.50000000 1.0 0.58938012 0.41061988 0.50000000 1.0 0.59682846 0.40317154 0.50000000 1.0 0.60427681 0.39572319 0.50000000 1.0 0.61172515 0.38827485 0.50000000 1.0 0.61917349 0.38082651 0.50000000 1.0 0.62662184 0.37337816 0.50000000 1.0 0.37337816 -0.37337816 0.50000000 1.0 0.36575820 -0.36575820 0.50000000 1.0 0.35813824 -0.35813824 0.50000000 1.0 0.35051827 -0.35051827 0.50000000 1.0 0.34289831 -0.34289831 0.50000000 1.0 0.33527835 -0.33527835 0.50000000 1.0 0.32765839 -0.32765839 0.50000000 1.0 0.32003842 -0.32003842 0.50000000 1.0 0.31241846 -0.31241846 0.50000000 1.0 0.30479850 -0.30479850 0.50000000 1.0 0.29717854 -0.29717854 0.50000000 1.0 0.28955857 -0.28955857 0.50000000 1.0 0.28193861 -0.28193861 0.50000000 1.0 0.27431865 -0.27431865 0.50000000 1.0 0.26669869 -0.26669869 0.50000000 1.0 0.25907872 -0.25907872 0.50000000 1.0 0.25145876 -0.25145876 0.50000000 1.0 0.24383880 -0.24383880 0.50000000 1.0 0.23621884 -0.23621884 0.50000000 1.0 0.22859887 -0.22859887 0.50000000 1.0 0.22097891 -0.22097891 0.50000000 1.0 0.21335895 -0.21335895 0.50000000 1.0 0.20573899 -0.20573899 0.50000000 1.0 0.19811902 -0.19811902 0.50000000 1.0 0.19049906 -0.19049906 0.50000000 1.0 0.18287910 -0.18287910 0.50000000 1.0 0.17525914 -0.17525914 0.50000000 1.0 0.16763917 -0.16763917 0.50000000 1.0 0.16001921 -0.16001921 0.50000000 1.0 0.15239925 -0.15239925 0.50000000 1.0 0.14477929 -0.14477929 0.50000000 1.0 0.13715932 -0.13715932 0.50000000 1.0 0.12953936 -0.12953936 0.50000000 1.0 0.12191940 -0.12191940 0.50000000 1.0 0.11429944 -0.11429944 0.50000000 1.0 0.10667947 -0.10667947 0.50000000 1.0 0.09905951 -0.09905951 0.50000000 1.0 0.09143955 -0.09143955 0.50000000 1.0 0.08381959 -0.08381959 0.50000000 1.0 0.07619962 -0.07619962 0.50000000 1.0 0.06857966 -0.06857966 0.50000000 1.0 0.06095970 -0.06095970 0.50000000 1.0 0.05333974 -0.05333974 0.50000000 1.0 0.04571977 -0.04571977 0.50000000 1.0 0.03809981 -0.03809981 0.50000000 1.0 0.03047985 -0.03047985 0.50000000 1.0 0.02285989 -0.02285989 0.50000000 1.0 0.01523992 -0.01523992 0.50000000 1.0 0.00761996 -0.00761996 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01017011 0.01017011 0.50568934 1.0 0.02034022 0.02034022 0.51137868 1.0 0.03051033 0.03051033 0.51706803 1.0 0.04068044 0.04068044 0.52275737 1.0 0.05085055 0.05085055 0.52844671 1.0 0.06102066 0.06102066 0.53413605 1.0 0.07119077 0.07119077 0.53982540 1.0 0.08136088 0.08136088 0.54551474 1.0 0.09153099 0.09153099 0.55120408 1.0 0.10170110 0.10170110 0.55689342 1.0 0.11187120 0.11187120 0.56258276 1.0 0.12204131 0.12204131 0.56827211 1.0 0.13221142 0.13221142 0.57396145 1.0 0.14238153 0.14238153 0.57965079 1.0 0.15255164 0.15255164 0.58534013 1.0 0.16272175 0.16272175 0.59102948 1.0 0.17289186 0.17289186 0.59671882 1.0 0.18306197 0.18306197 0.60240816 1.0 0.19323208 0.19323208 0.60809750 1.0 0.20340219 0.20340219 0.61378684 1.0 0.21357230 0.21357230 0.61947619 1.0 0.22374241 0.22374241 0.62516553 1.0 0.23391252 0.23391252 0.63085487 1.0 0.24408263 0.24408263 0.63654421 1.0 0.25425274 0.25425274 0.64223356 1.0 0.26442285 0.26442285 0.64792290 1.0 0.27459296 0.27459296 0.65361224 1.0 0.28476307 0.28476307 0.65930158 1.0 0.29493318 0.29493318 0.66499093 1.0 0.30510329 0.30510329 0.67068027 1.0 0.31527339 0.31527339 0.67636961 1.0 0.32544350 0.32544350 0.68205895 1.0 0.33561361 0.33561361 0.68774829 1.0 0.34578372 0.34578372 0.69343764 1.0 0.35595383 0.35595383 0.69912698 1.0 0.36612394 0.36612394 0.70481632 1.0 0.37629405 0.37629405 0.71050566 1.0 0.38646416 0.38646416 0.71619501 1.0 0.39663427 0.39663427 0.72188435 1.0 0.40680438 0.40680438 0.72757369 1.0 0.41697449 0.41697449 0.73326303 1.0 0.42714460 0.42714460 0.73895237 1.0 0.43731471 0.43731471 0.74464172 1.0 0.44748482 0.44748482 0.75033106 1.0 0.45765493 0.45765493 0.75602040 1.0 0.46782504 0.46782504 0.76170974 1.0 0.47799515 0.47799515 0.76739909 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50752541 0.49247459 0.00000000 1.0 0.51505081 0.48494919 0.00000000 1.0 0.52257622 0.47742378 0.00000000 1.0 0.53010162 0.46989838 0.00000000 1.0 0.53762703 0.46237297 0.00000000 1.0 0.54515243 0.45484757 0.00000000 1.0 0.55267784 0.44732216 0.00000000 1.0 0.56020324 0.43979676 0.00000000 1.0 0.56772865 0.43227135 0.00000000 1.0 0.57525405 0.42474595 0.00000000 1.0 0.58277946 0.41722054 0.00000000 1.0 0.59030486 0.40969514 0.00000000 1.0 0.59783027 0.40216973 0.00000000 1.0 0.40216973 -0.40216973 -0.00000000 1.0 0.39443570 -0.39443570 -0.00000000 1.0 0.38670166 -0.38670166 -0.00000000 1.0 0.37896763 -0.37896763 -0.00000000 1.0 0.37123360 -0.37123360 -0.00000000 1.0 0.36349956 -0.36349956 -0.00000000 1.0 0.35576553 -0.35576553 -0.00000000 1.0 0.34803150 -0.34803150 -0.00000000 1.0 0.34029746 -0.34029746 -0.00000000 1.0 0.33256343 -0.33256343 -0.00000000 1.0 0.32482940 -0.32482940 -0.00000000 1.0 0.31709536 -0.31709536 -0.00000000 1.0 0.30936133 -0.30936133 -0.00000000 1.0 0.30162730 -0.30162730 -0.00000000 1.0 0.29389326 -0.29389326 -0.00000000 1.0 0.28615923 -0.28615923 -0.00000000 1.0 0.27842520 -0.27842520 -0.00000000 1.0 0.27069116 -0.27069116 -0.00000000 1.0 0.26295713 -0.26295713 -0.00000000 1.0 0.25522310 -0.25522310 -0.00000000 1.0 0.24748906 -0.24748906 -0.00000000 1.0 0.23975503 -0.23975503 -0.00000000 1.0 0.23202100 -0.23202100 -0.00000000 1.0 0.22428696 -0.22428696 -0.00000000 1.0 0.21655293 -0.21655293 -0.00000000 1.0 0.20881890 -0.20881890 -0.00000000 1.0 0.20108486 -0.20108486 -0.00000000 1.0 0.19335083 -0.19335083 -0.00000000 1.0 0.18561680 -0.18561680 -0.00000000 1.0 0.17788277 -0.17788277 -0.00000000 1.0 0.17014873 -0.17014873 -0.00000000 1.0 0.16241470 -0.16241470 -0.00000000 1.0 0.15468067 -0.15468067 -0.00000000 1.0 0.14694663 -0.14694663 -0.00000000 1.0 0.13921260 -0.13921260 -0.00000000 1.0 0.13147857 -0.13147857 -0.00000000 1.0 0.12374453 -0.12374453 -0.00000000 1.0 0.11601050 -0.11601050 -0.00000000 1.0 0.10827647 -0.10827647 -0.00000000 1.0 0.10054243 -0.10054243 -0.00000000 1.0 0.09280840 -0.09280840 -0.00000000 1.0 0.08507437 -0.08507437 -0.00000000 1.0 0.07734033 -0.07734033 -0.00000000 1.0 0.06960630 -0.06960630 -0.00000000 1.0 0.06187227 -0.06187227 -0.00000000 1.0 0.05413823 -0.05413823 -0.00000000 1.0 0.04640420 -0.04640420 -0.00000000 1.0 0.03867017 -0.03867017 -0.00000000 1.0 0.03093613 -0.03093613 -0.00000000 1.0 0.02320210 -0.02320210 -0.00000000 1.0 0.01546807 -0.01546807 -0.00000000 1.0 0.00773403 -0.00773403 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01219512 -0.00000000 -0.00000000 1.0 0.02439024 -0.00000000 -0.00000000 1.0 0.03658537 0.00000000 0.00000000 1.0 0.04878049 -0.00000000 -0.00000000 1.0 0.06097561 -0.00000000 0.00000000 1.0 0.07317073 0.00000000 0.00000000 1.0 0.08536585 -0.00000000 0.00000000 1.0 0.09756098 -0.00000000 -0.00000000 1.0 0.10975610 -0.00000000 -0.00000000 1.0 0.12195122 -0.00000000 0.00000000 1.0 0.13414634 -0.00000000 -0.00000000 1.0 0.14634146 0.00000000 0.00000000 1.0 0.15853659 -0.00000000 -0.00000000 1.0 0.17073171 -0.00000000 0.00000000 1.0 0.18292683 -0.00000000 0.00000000 1.0 0.19512195 -0.00000000 -0.00000000 1.0 0.20731707 -0.00000000 -0.00000000 1.0 0.21951220 -0.00000000 -0.00000000 1.0 0.23170732 -0.00000000 -0.00000000 1.0 0.24390244 -0.00000000 0.00000000 1.0 0.25609756 0.00000000 0.00000000 1.0 0.26829268 -0.00000000 -0.00000000 1.0 0.28048780 -0.00000000 0.00000000 1.0 0.29268293 0.00000000 0.00000000 1.0 0.30487805 -0.00000000 0.00000000 1.0 0.31707317 -0.00000000 -0.00000000 1.0 0.32926829 0.00000000 0.00000000 1.0 0.34146341 -0.00000000 0.00000000 1.0 0.35365854 -0.00000000 0.00000000 1.0 0.36585366 -0.00000000 0.00000000 1.0 0.37804878 0.00000000 -0.00000000 1.0 0.39024390 -0.00000000 -0.00000000 1.0 0.40243902 0.00000000 -0.00000000 1.0 0.41463415 -0.00000000 -0.00000000 1.0 0.42682927 0.00000000 -0.00000000 1.0 0.43902439 -0.00000000 -0.00000000 1.0 0.45121951 0.00000000 0.00000000 1.0 0.46341463 -0.00000000 -0.00000000 1.0 0.47560976 0.00000000 -0.00000000 1.0 0.48780488 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48863636 -0.00000000 0.48863636 1.0 0.47727273 0.00000000 0.47727273 1.0 0.46590909 -0.00000000 0.46590909 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44318182 -0.00000000 0.44318182 1.0 0.43181818 -0.00000000 0.43181818 1.0 0.42045455 0.00000000 0.42045455 1.0 0.40909091 -0.00000000 0.40909091 1.0 0.39772727 -0.00000000 0.39772727 1.0 0.38636364 -0.00000000 0.38636364 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35227273 0.00000000 0.35227273 1.0 0.34090909 0.00000000 0.34090909 1.0 0.32954545 -0.00000000 0.32954545 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30681818 -0.00000000 0.30681818 1.0 0.29545455 0.00000000 0.29545455 1.0 0.28409091 0.00000000 0.28409091 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26136364 0.00000000 0.26136364 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23863636 0.00000000 0.23863636 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21590909 -0.00000000 0.21590909 1.0 0.20454545 -0.00000000 0.20454545 1.0 0.19318182 -0.00000000 0.19318182 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17045455 -0.00000000 0.17045455 1.0 0.15909091 0.00000000 0.15909091 1.0 0.14772727 0.00000000 0.14772727 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11363636 -0.00000000 0.11363636 1.0 0.10227273 -0.00000000 0.10227273 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.07954545 -0.00000000 0.07954545 1.0 0.06818182 -0.00000000 0.06818182 1.0 0.05681818 -0.00000000 0.05681818 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.03409091 -0.00000000 0.03409091 1.0 0.02272727 0.00000000 0.02272727 1.0 0.01136364 0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0