! Pwscf input file created with ciftopw.py ! Compound: Y(NiB)2 &control calculation = 'bands' prefix = 'YxNiBx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3308982381794738 celldm(2) = 1.0000000000000000 celldm(3) = 1.3947792113937183 celldm(4) = 0.5131821829157027 celldm(5) = 0.5131821829157027 celldm(6) = 0.4429045852010543 nat = 10 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 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.01041667 0.00000000 1.0 0.02083333 0.02083333 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.05208333 0.05208333 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07291667 0.07291667 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.10416667 0.10416667 0.00000000 1.0 0.11458333 0.11458333 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.13541667 0.13541667 0.00000000 1.0 0.14583333 0.14583333 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.17708333 0.17708333 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.19791667 0.19791667 0.00000000 1.0 0.20833333 0.20833333 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.22916667 0.22916667 0.00000000 1.0 0.23958333 0.23958333 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26041667 0.26041667 0.00000000 1.0 0.27083333 0.27083333 0.00000000 1.0 0.28125000 0.28125000 -0.00000000 1.0 0.29166667 0.29166667 0.00000000 1.0 0.30208333 0.30208333 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.32291667 0.32291667 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.35416667 0.35416667 0.00000000 1.0 0.36458333 0.36458333 -0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.38541667 0.38541667 0.00000000 1.0 0.39583333 0.39583333 0.00000000 1.0 0.40625000 0.40625000 -0.00000000 1.0 0.41666667 0.41666667 0.00000000 1.0 0.42708333 0.42708333 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.44791667 0.44791667 0.00000000 1.0 0.45833333 0.45833333 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.47916667 0.47916667 0.00000000 1.0 0.48958333 0.48958333 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50227959 0.50227959 0.00619570 1.0 0.50227959 0.50227959 0.00619570 1.0 0.50220098 0.50220098 0.02322343 1.0 0.50212237 0.50212237 0.04025117 1.0 0.50204377 0.50204377 0.05727890 1.0 0.50196516 0.50196516 0.07430664 1.0 0.50188656 0.50188656 0.09133437 1.0 0.50180795 0.50180795 0.10836210 1.0 0.50172934 0.50172934 0.12538984 1.0 0.50165074 0.50165074 0.14241757 1.0 0.50157213 0.50157213 0.15944531 1.0 0.50149352 0.50149352 0.17647304 1.0 0.50141492 0.50141492 0.19350078 1.0 0.50133631 0.50133631 0.21052851 1.0 0.50125770 0.50125770 0.22755625 1.0 0.50117910 0.50117910 0.24458398 1.0 0.50110049 0.50110049 0.26161172 1.0 0.50102188 0.50102188 0.27863945 1.0 0.50094328 0.50094328 0.29566718 1.0 0.50086467 0.50086467 0.31269492 1.0 0.50078606 0.50078606 0.32972265 1.0 0.50070746 0.50070746 0.34675039 1.0 0.50062885 0.50062885 0.36377812 1.0 0.50055025 0.50055025 0.38080586 1.0 0.50047164 0.50047164 0.39783359 1.0 0.50039303 0.50039303 0.41486133 1.0 0.50031443 0.50031443 0.43188906 1.0 0.50023582 0.50023582 0.44891680 1.0 0.50015721 0.50015721 0.46594453 1.0 0.50007861 0.50007861 0.48297227 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50807105 0.49192895 0.50000000 1.0 0.51614210 0.48385790 0.50000000 1.0 0.52421315 0.47578685 0.50000000 1.0 0.53228420 0.46771580 0.50000000 1.0 0.54035526 0.45964474 0.50000000 1.0 0.54842631 0.45157369 0.50000000 1.0 0.55649736 0.44350264 0.50000000 1.0 0.56456841 0.43543159 0.50000000 1.0 0.57263946 0.42736054 0.50000000 1.0 0.58071051 0.41928949 0.50000000 1.0 0.58878156 0.41121844 0.50000000 1.0 0.59685261 0.40314739 0.50000000 1.0 0.60492366 0.39507634 0.50000000 1.0 0.61299472 0.38700528 0.50000000 1.0 0.62106577 0.37893423 0.50000000 1.0 0.62913682 0.37086318 0.50000000 1.0 0.63720787 0.36279213 0.50000000 1.0 0.64527892 0.35472108 0.50000000 1.0 0.65334997 0.34665003 0.50000000 1.0 0.66142102 0.33857898 0.50000000 1.0 0.66949207 0.33050793 0.50000000 1.0 0.67756313 0.32243687 0.50000000 1.0 0.68563418 0.31436582 0.50000000 1.0 0.69370523 0.30629477 0.50000000 1.0 0.70177628 0.29822372 0.50000000 1.0 0.70984733 0.29015267 0.50000000 1.0 0.29015267 -0.29015267 0.50000000 1.0 0.28186259 -0.28186259 0.50000000 1.0 0.27357252 -0.27357252 0.50000000 1.0 0.26528244 -0.26528244 0.50000000 1.0 0.25699237 -0.25699237 0.50000000 1.0 0.24870229 -0.24870229 0.50000000 1.0 0.24041221 -0.24041221 0.50000000 1.0 0.23212214 -0.23212214 0.50000000 1.0 0.22383206 -0.22383206 0.50000000 1.0 0.21554198 -0.21554198 0.50000000 1.0 0.20725191 -0.20725191 0.50000000 1.0 0.19896183 -0.19896183 0.50000000 1.0 0.19067175 -0.19067175 0.50000000 1.0 0.18238168 -0.18238168 0.50000000 1.0 0.17409160 -0.17409160 0.50000000 1.0 0.16580153 -0.16580153 0.50000000 1.0 0.15751145 -0.15751145 0.50000000 1.0 0.14922137 -0.14922137 0.50000000 1.0 0.14093130 -0.14093130 0.50000000 1.0 0.13264122 -0.13264122 0.50000000 1.0 0.12435114 -0.12435114 0.50000000 1.0 0.11606107 -0.11606107 0.50000000 1.0 0.10777099 -0.10777099 0.50000000 1.0 0.09948092 -0.09948092 0.50000000 1.0 0.09119084 -0.09119084 0.50000000 1.0 0.08290076 -0.08290076 0.50000000 1.0 0.07461069 -0.07461069 0.50000000 1.0 0.06632061 -0.06632061 0.50000000 1.0 0.05803053 -0.05803053 0.50000000 1.0 0.04974046 -0.04974046 0.50000000 1.0 0.04145038 -0.04145038 0.50000000 1.0 0.03316031 -0.03316031 0.50000000 1.0 0.02487023 -0.02487023 0.50000000 1.0 0.01658015 -0.01658015 0.50000000 1.0 0.00829008 -0.00829008 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01309791 0.01309791 0.51299485 1.0 0.02619581 0.02619581 0.52598970 1.0 0.03929372 0.03929372 0.53898455 1.0 0.05239162 0.05239162 0.55197940 1.0 0.06548953 0.06548953 0.56497425 1.0 0.07858743 0.07858743 0.57796910 1.0 0.09168534 0.09168534 0.59096395 1.0 0.10478324 0.10478324 0.60395880 1.0 0.11788115 0.11788115 0.61695365 1.0 0.13097906 0.13097906 0.62994850 1.0 0.14407696 0.14407696 0.64294335 1.0 0.15717487 0.15717487 0.65593820 1.0 0.17027277 0.17027277 0.66893305 1.0 0.18337068 0.18337068 0.68192790 1.0 0.19646858 0.19646858 0.69492275 1.0 0.20956649 0.20956649 0.70791760 1.0 0.22266440 0.22266440 0.72091245 1.0 0.23576230 0.23576230 0.73390730 1.0 0.24886021 0.24886021 0.74690215 1.0 0.26195811 0.26195811 0.75989700 1.0 0.27505602 0.27505602 0.77289185 1.0 0.28815392 0.28815392 0.78588670 1.0 0.30125183 0.30125183 0.79888155 1.0 0.31434973 0.31434973 0.81187640 1.0 0.32744764 0.32744764 0.82487125 1.0 0.34054555 0.34054555 0.83786610 1.0 0.35364345 0.35364345 0.85086095 1.0 0.36674136 0.36674136 0.86385580 1.0 0.37983926 0.37983926 0.87685065 1.0 0.39293717 0.39293717 0.88984550 1.0 0.40603507 0.40603507 0.90284035 1.0 0.41913298 0.41913298 0.91583520 1.0 0.43223088 0.43223088 0.92883005 1.0 0.44532879 0.44532879 0.94182490 1.0 0.45842670 0.45842670 0.95481975 1.0 0.47152460 0.47152460 0.96781460 1.0 0.48462251 0.48462251 0.98080945 1.0 0.49772041 0.49772041 0.99380430 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50816552 0.49183448 0.00000000 1.0 0.51633105 0.48366895 0.00000000 1.0 0.52449657 0.47550343 0.00000000 1.0 0.53266209 0.46733791 0.00000000 1.0 0.54082762 0.45917238 0.00000000 1.0 0.54899314 0.45100686 0.00000000 1.0 0.55715867 0.44284133 0.00000000 1.0 0.56532419 0.43467581 0.00000000 1.0 0.57348971 0.42651029 0.00000000 1.0 0.58165524 0.41834476 0.00000000 1.0 0.58982076 0.41017924 0.00000000 1.0 0.59798628 0.40201372 0.00000000 1.0 0.40201372 -0.40201372 0.00000000 1.0 0.39380935 -0.39380935 0.00000000 1.0 0.38560499 -0.38560499 0.00000000 1.0 0.37740063 -0.37740063 0.00000000 1.0 0.36919627 -0.36919627 0.00000000 1.0 0.36099191 -0.36099191 0.00000000 1.0 0.35278755 -0.35278755 0.00000000 1.0 0.34458319 -0.34458319 0.00000000 1.0 0.33637882 -0.33637882 0.00000000 1.0 0.32817446 -0.32817446 0.00000000 1.0 0.31997010 -0.31997010 0.00000000 1.0 0.31176574 -0.31176574 0.00000000 1.0 0.30356138 -0.30356138 0.00000000 1.0 0.29535702 -0.29535702 0.00000000 1.0 0.28715265 -0.28715265 0.00000000 1.0 0.27894829 -0.27894829 0.00000000 1.0 0.27074393 -0.27074393 0.00000000 1.0 0.26253957 -0.26253957 0.00000000 1.0 0.25433521 -0.25433521 0.00000000 1.0 0.24613085 -0.24613085 0.00000000 1.0 0.23792648 -0.23792648 0.00000000 1.0 0.22972212 -0.22972212 0.00000000 1.0 0.22151776 -0.22151776 0.00000000 1.0 0.21331340 -0.21331340 0.00000000 1.0 0.20510904 -0.20510904 0.00000000 1.0 0.19690468 -0.19690468 0.00000000 1.0 0.18870032 -0.18870032 0.00000000 1.0 0.18049595 -0.18049595 0.00000000 1.0 0.17229159 -0.17229159 0.00000000 1.0 0.16408723 -0.16408723 0.00000000 1.0 0.15588287 -0.15588287 0.00000000 1.0 0.14767851 -0.14767851 0.00000000 1.0 0.13947415 -0.13947415 0.00000000 1.0 0.13126978 -0.13126978 0.00000000 1.0 0.12306542 -0.12306542 0.00000000 1.0 0.11486106 -0.11486106 0.00000000 1.0 0.10665670 -0.10665670 0.00000000 1.0 0.09845234 -0.09845234 0.00000000 1.0 0.09024798 -0.09024798 0.00000000 1.0 0.08204362 -0.08204362 0.00000000 1.0 0.07383925 -0.07383925 0.00000000 1.0 0.06563489 -0.06563489 0.00000000 1.0 0.05743053 -0.05743053 0.00000000 1.0 0.04922617 -0.04922617 0.00000000 1.0 0.04102181 -0.04102181 0.00000000 1.0 0.03281745 -0.03281745 0.00000000 1.0 0.02461308 -0.02461308 0.00000000 1.0 0.01640872 -0.01640872 0.00000000 1.0 0.00820436 -0.00820436 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 -0.00000000 0.00000000 1.0 0.02564103 -0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 -0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.08974359 -0.00000000 0.00000000 1.0 0.10256410 -0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 0.00000000 -0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 -0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.20512821 -0.00000000 0.00000000 1.0 0.21794872 -0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 0.00000000 -0.00000000 1.0 0.29487179 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 -0.00000000 1.0 0.35897436 -0.00000000 0.00000000 1.0 0.37179487 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.39743590 0.00000000 -0.00000000 1.0 0.41025641 -0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.43589744 -0.00000000 0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48717949 -0.00000000 0.48717949 1.0 0.47435897 0.00000000 0.47435897 1.0 0.46153846 0.00000000 0.46153846 1.0 0.44871795 0.00000000 0.44871795 1.0 0.43589744 -0.00000000 0.43589744 1.0 0.42307692 0.00000000 0.42307692 1.0 0.41025641 0.00000000 0.41025641 1.0 0.39743590 0.00000000 0.39743590 1.0 0.38461538 0.00000000 0.38461538 1.0 0.37179487 0.00000000 0.37179487 1.0 0.35897436 0.00000000 0.35897436 1.0 0.34615385 0.00000000 0.34615385 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32051282 0.00000000 0.32051282 1.0 0.30769231 0.00000000 0.30769231 1.0 0.29487179 0.00000000 0.29487179 1.0 0.28205128 0.00000000 0.28205128 1.0 0.26923077 0.00000000 0.26923077 1.0 0.25641026 -0.00000000 0.25641026 1.0 0.24358974 0.00000000 0.24358974 1.0 0.23076923 0.00000000 0.23076923 1.0 0.21794872 -0.00000000 0.21794872 1.0 0.20512821 0.00000000 0.20512821 1.0 0.19230769 0.00000000 0.19230769 1.0 0.17948718 0.00000000 0.17948718 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15384615 0.00000000 0.15384615 1.0 0.14102564 0.00000000 0.14102564 1.0 0.12820513 0.00000000 0.12820513 1.0 0.11538462 0.00000000 0.11538462 1.0 0.10256410 0.00000000 0.10256410 1.0 0.08974359 0.00000000 0.08974359 1.0 0.07692308 -0.00000000 0.07692308 1.0 0.06410256 0.00000000 0.06410256 1.0 0.05128205 -0.00000000 0.05128205 1.0 0.03846154 0.00000000 0.03846154 1.0 0.02564103 -0.00000000 0.02564103 1.0 0.01282051 -0.00000000 0.01282051 1.0 0.00000000 0.00000000 0.00000000 1.0