! Pwscf input file created with ciftopw.py ! Compound: Ba(Ni2B)6 &control calculation = 'bands' prefix = 'BaxNi2Bx6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5709791545071674 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.2519453329049319 celldm(5) = -0.2519453329049319 celldm(6) = -0.2519453329049319 nat = 19 ntyp = 3 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 266 0.00000000 0.00000000 0.00000000 1.0 0.01024047 -0.01540055 0.01024047 1.0 0.02048095 -0.03080110 0.02048095 1.0 0.03072142 -0.04620166 0.03072142 1.0 0.04096189 -0.06160221 0.04096189 1.0 0.05120237 -0.07700276 0.05120237 1.0 0.06144284 -0.09240331 0.06144284 1.0 0.07168331 -0.10780387 0.07168331 1.0 0.08192379 -0.12320442 0.08192379 1.0 0.09216426 -0.13860497 0.09216426 1.0 0.10240473 -0.15400552 0.10240473 1.0 0.11264521 -0.16940608 0.11264521 1.0 0.12288568 -0.18480663 0.12288568 1.0 0.13312615 -0.20020718 0.13312615 1.0 0.14336663 -0.21560773 0.14336663 1.0 0.15360710 -0.23100828 0.15360710 1.0 0.16384757 -0.24640884 0.16384757 1.0 0.17408805 -0.26180939 0.17408805 1.0 0.18432852 -0.27720994 0.18432852 1.0 0.19456899 -0.29261049 0.19456899 1.0 0.20480947 -0.30801105 0.20480947 1.0 0.21504994 -0.32341160 0.21504994 1.0 0.22529041 -0.33881215 0.22529041 1.0 0.23553089 -0.35421270 0.23553089 1.0 0.24577136 -0.36961325 0.24577136 1.0 0.25601183 -0.38501381 0.25601183 1.0 0.26625231 -0.40041436 0.26625231 1.0 0.27649278 -0.41581491 0.27649278 1.0 0.28673325 -0.43121546 0.28673325 1.0 0.29697373 -0.44661602 0.29697373 1.0 0.30721420 -0.46201657 0.30721420 1.0 0.31745467 -0.47741712 0.31745467 1.0 0.32769515 -0.49281767 0.32769515 1.0 0.33793562 -0.50821823 0.33793562 1.0 0.34817609 -0.52361878 0.34817609 1.0 0.35841657 -0.53901933 0.35841657 1.0 0.36865704 -0.55441988 0.36865704 1.0 0.37889751 -0.56982043 0.37889751 1.0 0.38913799 -0.58522099 0.38913799 1.0 0.39937846 -0.60062154 0.39937846 1.0 0.39937846 -0.60062154 0.39937846 1.0 0.40711858 -0.59288142 0.40711858 1.0 0.41485870 -0.58514130 0.41485870 1.0 0.42259882 -0.57740118 0.42259882 1.0 0.43033893 -0.56966107 0.43033893 1.0 0.43807905 -0.56192095 0.43807905 1.0 0.44581917 -0.55418083 0.44581917 1.0 0.45355929 -0.54644071 0.45355929 1.0 0.46129941 -0.53870059 0.46129941 1.0 0.46903953 -0.53096047 0.46903953 1.0 0.47677964 -0.52322036 0.47677964 1.0 0.48451976 -0.51548024 0.48451976 1.0 0.49225988 -0.50774012 0.49225988 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49509163 -0.48051812 0.49509163 1.0 0.49018326 -0.46103625 0.49018326 1.0 0.48527490 -0.44155437 0.48527490 1.0 0.48036653 -0.42207250 0.48036653 1.0 0.47545816 -0.40259062 0.47545816 1.0 0.47054979 -0.38310874 0.47054979 1.0 0.46564143 -0.36362687 0.46564143 1.0 0.46073306 -0.34414499 0.46073306 1.0 0.45582469 -0.32466311 0.45582469 1.0 0.45091632 -0.30518124 0.45091632 1.0 0.44600795 -0.28569936 0.44600795 1.0 0.44109959 -0.26621749 0.44109959 1.0 0.43619122 -0.24673561 0.43619122 1.0 0.43128285 -0.22725373 0.43128285 1.0 0.42637448 -0.20777186 0.42637448 1.0 0.42146612 -0.18828998 0.42146612 1.0 0.41655775 -0.16880811 0.41655775 1.0 0.41164938 -0.14932623 0.41164938 1.0 0.40674101 -0.12984435 0.40674101 1.0 0.40183264 -0.11036248 0.40183264 1.0 0.39692428 -0.09088060 0.39692428 1.0 0.39201591 -0.07139873 0.39201591 1.0 0.38710754 -0.05191685 0.38710754 1.0 0.38219917 -0.03243497 0.38219917 1.0 0.37729081 -0.01295310 0.37729081 1.0 0.37238244 0.00652878 0.37238244 1.0 0.36747407 0.02601066 0.36747407 1.0 0.36256570 0.04549253 0.36256570 1.0 0.35765733 0.06497441 0.35765733 1.0 0.35274897 0.08445628 0.35274897 1.0 0.34784060 0.10393816 0.34784060 1.0 0.34293223 0.12342004 0.34293223 1.0 0.33802386 0.14290191 0.33802386 1.0 0.33311550 0.16238379 0.33311550 1.0 0.32820713 0.18186566 0.32820713 1.0 0.32329876 0.20134754 0.32329876 1.0 0.31839039 0.22082942 0.31839039 1.0 0.31348202 0.24031129 0.31348202 1.0 0.30857366 0.25979317 0.30857366 1.0 0.30366529 0.27927505 0.30366529 1.0 0.29875692 0.29875692 0.29875692 1.0 0.29875692 0.29875692 0.29875692 1.0 0.29089490 0.29089490 0.29089490 1.0 0.28303287 0.28303287 0.28303287 1.0 0.27517085 0.27517085 0.27517085 1.0 0.26730882 0.26730882 0.26730882 1.0 0.25944680 0.25944680 0.25944680 1.0 0.25158478 0.25158478 0.25158478 1.0 0.24372275 0.24372275 0.24372275 1.0 0.23586073 0.23586073 0.23586073 1.0 0.22799870 0.22799870 0.22799870 1.0 0.22013668 0.22013668 0.22013668 1.0 0.21227465 0.21227465 0.21227465 1.0 0.20441263 0.20441263 0.20441263 1.0 0.19655061 0.19655061 0.19655061 1.0 0.18868858 0.18868858 0.18868858 1.0 0.18082656 0.18082656 0.18082656 1.0 0.17296453 0.17296453 0.17296453 1.0 0.16510251 0.16510251 0.16510251 1.0 0.15724049 0.15724049 0.15724049 1.0 0.14937846 0.14937846 0.14937846 1.0 0.14151644 0.14151644 0.14151644 1.0 0.13365441 0.13365441 0.13365441 1.0 0.12579239 0.12579239 0.12579239 1.0 0.11793036 0.11793036 0.11793036 1.0 0.11006834 0.11006834 0.11006834 1.0 0.10220632 0.10220632 0.10220632 1.0 0.09434429 0.09434429 0.09434429 1.0 0.08648227 0.08648227 0.08648227 1.0 0.07862024 0.07862024 0.07862024 1.0 0.07075822 0.07075822 0.07075822 1.0 0.06289619 0.06289619 0.06289619 1.0 0.05503417 0.05503417 0.05503417 1.0 0.04717215 0.04717215 0.04717215 1.0 0.03931012 0.03931012 0.03931012 1.0 0.03144810 0.03144810 0.03144810 1.0 0.02358607 0.02358607 0.02358607 1.0 0.01572405 0.01572405 0.01572405 1.0 0.00786202 0.00786202 0.00786202 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.01515152 0.00000000 1.0 0.03030303 -0.03030303 0.00000000 1.0 0.04545455 -0.04545455 0.00000000 1.0 0.06060606 -0.06060606 0.00000000 1.0 0.07575758 -0.07575758 0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.10606061 -0.10606061 0.00000000 1.0 0.12121212 -0.12121212 0.00000000 1.0 0.13636364 -0.13636364 0.00000000 1.0 0.15151515 -0.15151515 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.18181818 -0.18181818 0.00000000 1.0 0.19696970 -0.19696970 0.00000000 1.0 0.21212121 -0.21212121 0.00000000 1.0 0.22727273 -0.22727273 0.00000000 1.0 0.24242424 -0.24242424 0.00000000 1.0 0.25757576 -0.25757576 0.00000000 1.0 0.27272727 -0.27272727 0.00000000 1.0 0.28787879 -0.28787879 0.00000000 1.0 0.30303030 -0.30303030 0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.34848485 -0.34848485 0.00000000 1.0 0.36363636 -0.36363636 0.00000000 1.0 0.37878788 -0.37878788 0.00000000 1.0 0.39393939 -0.39393939 0.00000000 1.0 0.40909091 -0.40909091 0.00000000 1.0 0.42424242 -0.42424242 0.00000000 1.0 0.43939394 -0.43939394 0.00000000 1.0 0.45454545 -0.45454545 0.00000000 1.0 0.46969697 -0.46969697 0.00000000 1.0 0.48484848 -0.48484848 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50479150 -0.49520850 -0.01901802 1.0 0.50958300 -0.49041700 -0.03803604 1.0 0.51437451 -0.48562549 -0.05705407 1.0 0.51916601 -0.48083399 -0.07607209 1.0 0.52395751 -0.47604249 -0.09509011 1.0 0.52874901 -0.47125099 -0.11410813 1.0 0.53354051 -0.46645949 -0.13312615 1.0 0.53833201 -0.46166799 -0.15214418 1.0 0.54312352 -0.45687648 -0.17116220 1.0 0.54791502 -0.45208498 -0.19018022 1.0 0.55270652 -0.44729348 -0.20919824 1.0 0.55749802 -0.44250198 -0.22821626 1.0 0.56228952 -0.43771048 -0.24723429 1.0 0.56708103 -0.43291897 -0.26625231 1.0 0.57187253 -0.42812747 -0.28527033 1.0 0.57666403 -0.42333597 -0.30428835 1.0 0.58145553 -0.41854447 -0.32330637 1.0 0.58624703 -0.41375297 -0.34232439 1.0 0.59103854 -0.40896146 -0.36134242 1.0 0.59583004 -0.40416996 -0.38036044 1.0 0.60062154 -0.39937846 -0.39937846 1.0 0.60062154 -0.39937846 -0.39937846 1.0 0.60836166 -0.39163834 -0.39163834 1.0 0.61610178 -0.38389822 -0.38389822 1.0 0.62384189 -0.37615811 -0.37615811 1.0 0.63158201 -0.36841799 -0.36841799 1.0 0.63932213 -0.36067787 -0.36067787 1.0 0.64706225 -0.35293775 -0.35293775 1.0 0.65480237 -0.34519763 -0.34519763 1.0 0.66254249 -0.33745751 -0.33745751 1.0 0.67028260 -0.32971740 -0.32971740 1.0 0.67802272 -0.32197728 -0.32197728 1.0 0.68576284 -0.31423716 -0.31423716 1.0 0.69350296 -0.30649704 -0.30649704 1.0 0.70124308 -0.29875692 -0.29875692 1.0 0.70124308 -0.29875692 -0.29875692 1.0 0.69350296 -0.28726627 -0.28726627 1.0 0.68576284 -0.27577562 -0.27577562 1.0 0.67802272 -0.26428497 -0.26428497 1.0 0.67028260 -0.25279432 -0.25279432 1.0 0.66254249 -0.24130367 -0.24130367 1.0 0.65480237 -0.22981302 -0.22981302 1.0 0.64706225 -0.21832237 -0.21832237 1.0 0.63932213 -0.20683171 -0.20683171 1.0 0.63158201 -0.19534106 -0.19534106 1.0 0.62384189 -0.18385041 -0.18385041 1.0 0.61610178 -0.17235976 -0.17235976 1.0 0.60836166 -0.16086911 -0.16086911 1.0 0.60062154 -0.14937846 -0.14937846 1.0 0.59288142 -0.13788781 -0.13788781 1.0 0.58514130 -0.12639716 -0.12639716 1.0 0.57740118 -0.11490651 -0.11490651 1.0 0.56966107 -0.10341586 -0.10341586 1.0 0.56192095 -0.09192521 -0.09192521 1.0 0.55418083 -0.08043456 -0.08043456 1.0 0.54644071 -0.06894390 -0.06894390 1.0 0.53870059 -0.05745325 -0.05745325 1.0 0.53096047 -0.04596260 -0.04596260 1.0 0.52322036 -0.03447195 -0.03447195 1.0 0.51548024 -0.02298130 -0.02298130 1.0 0.50774012 -0.01149065 -0.01149065 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.01515152 0.01515152 1.0 0.50000000 -0.03030303 0.03030303 1.0 0.50000000 -0.04545455 0.04545455 1.0 0.50000000 -0.06060606 0.06060606 1.0 0.50000000 -0.07575758 0.07575758 1.0 0.50000000 -0.09090909 0.09090909 1.0 0.50000000 -0.10606061 0.10606061 1.0 0.50000000 -0.12121212 0.12121212 1.0 0.50000000 -0.13636364 0.13636364 1.0 0.50000000 -0.15151515 0.15151515 1.0 0.50000000 -0.16666667 0.16666667 1.0 0.50000000 -0.18181818 0.18181818 1.0 0.50000000 -0.19696970 0.19696970 1.0 0.50000000 -0.21212121 0.21212121 1.0 0.50000000 -0.22727273 0.22727273 1.0 0.50000000 -0.24242424 0.24242424 1.0 0.50000000 -0.25757576 0.25757576 1.0 0.50000000 -0.27272727 0.27272727 1.0 0.50000000 -0.28787879 0.28787879 1.0 0.50000000 -0.30303030 0.30303030 1.0 0.50000000 -0.31818182 0.31818182 1.0 0.50000000 -0.33333333 0.33333333 1.0 0.50000000 -0.34848485 0.34848485 1.0 0.50000000 -0.36363636 0.36363636 1.0 0.50000000 -0.37878788 0.37878788 1.0 0.50000000 -0.39393939 0.39393939 1.0 0.50000000 -0.40909091 0.40909091 1.0 0.50000000 -0.42424242 0.42424242 1.0 0.50000000 -0.43939394 0.43939394 1.0 0.50000000 -0.45454545 0.45454545 1.0 0.50000000 -0.46969697 0.46969697 1.0 0.50000000 -0.48484848 0.48484848 1.0 0.50000000 -0.50000000 0.50000000 1.0