! Pwscf input file created with ciftopw.py ! Compound: Ga3Ni5Sn2 &control calculation = 'bands' prefix = 'Ga3Ni5Sn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2711237058196918 celldm(2) = 1.0000000000000002 celldm(3) = 1.7477209718772375 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8029994864980882 nat = 20 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.00644920 0.00644920 0.00000000 1.0 0.01289840 0.01289840 0.00000000 1.0 0.01934760 0.01934760 0.00000000 1.0 0.02579681 0.02579681 0.00000000 1.0 0.03224601 0.03224601 0.00000000 1.0 0.03869521 0.03869521 0.00000000 1.0 0.04514441 0.04514441 0.00000000 1.0 0.05159361 0.05159361 0.00000000 1.0 0.05804281 0.05804281 0.00000000 1.0 0.06449201 0.06449201 0.00000000 1.0 0.07094122 0.07094122 0.00000000 1.0 0.07739042 0.07739042 0.00000000 1.0 0.08383962 0.08383962 0.00000000 1.0 0.09028882 0.09028882 0.00000000 1.0 0.09673802 0.09673802 0.00000000 1.0 0.10318722 0.10318722 0.00000000 1.0 0.10963643 0.10963643 0.00000000 1.0 0.11608563 0.11608563 0.00000000 1.0 0.12253483 0.12253483 0.00000000 1.0 0.12898403 0.12898403 0.00000000 1.0 0.13543323 0.13543323 0.00000000 1.0 0.14188243 0.14188243 0.00000000 1.0 0.14833163 0.14833163 0.00000000 1.0 0.15478084 0.15478084 0.00000000 1.0 0.16123004 0.16123004 0.00000000 1.0 0.16767924 0.16767924 0.00000000 1.0 0.17412844 0.17412844 0.00000000 1.0 0.18057764 0.18057764 0.00000000 1.0 0.18702684 0.18702684 0.00000000 1.0 0.19347604 0.19347604 0.00000000 1.0 0.19992525 0.19992525 0.00000000 1.0 0.20637445 0.20637445 0.00000000 1.0 0.21282365 0.21282365 0.00000000 1.0 0.21927285 0.21927285 0.00000000 1.0 0.22572205 0.22572205 0.00000000 1.0 0.23217125 0.23217125 0.00000000 1.0 0.23862046 0.23862046 0.00000000 1.0 0.24506966 0.24506966 0.00000000 1.0 0.25151886 0.25151886 0.00000000 1.0 0.25796806 0.25796806 0.00000000 1.0 0.26441726 0.26441726 0.00000000 1.0 0.27086646 0.27086646 0.00000000 1.0 0.27731566 0.27731566 0.00000000 1.0 0.27731566 0.27731566 0.00000000 1.0 0.25750740 0.29322169 0.00000000 1.0 0.23769914 0.30912771 0.00000000 1.0 0.21789088 0.32503374 0.00000000 1.0 0.19808262 0.34093976 0.00000000 1.0 0.17827436 0.35684578 0.00000000 1.0 0.15846609 0.37275181 0.00000000 1.0 0.13865783 0.38865783 0.00000000 1.0 0.11884957 0.40456386 0.00000000 1.0 0.09904131 0.42046988 0.00000000 1.0 0.07923305 0.43637590 0.00000000 1.0 0.05942479 0.45228193 0.00000000 1.0 0.03961652 0.46818795 0.00000000 1.0 0.01980826 0.48409398 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.03571429 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.10714286 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.21428571 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.28571429 1.0 -0.00000000 0.50000000 0.32142857 1.0 -0.00000000 0.50000000 0.35714286 1.0 -0.00000000 0.50000000 0.39285714 1.0 -0.00000000 0.50000000 0.42857143 1.0 -0.00000000 0.50000000 0.46428571 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01980826 0.48409398 0.50000000 1.0 0.03961652 0.46818795 0.50000000 1.0 0.05942479 0.45228193 0.50000000 1.0 0.07923305 0.43637590 0.50000000 1.0 0.09904131 0.42046988 0.50000000 1.0 0.11884957 0.40456386 0.50000000 1.0 0.13865783 0.38865783 0.50000000 1.0 0.15846609 0.37275181 0.50000000 1.0 0.17827436 0.35684578 0.50000000 1.0 0.19808262 0.34093976 0.50000000 1.0 0.21789088 0.32503374 0.50000000 1.0 0.23769914 0.30912771 0.50000000 1.0 0.25750740 0.29322169 0.50000000 1.0 0.27731566 0.27731566 0.50000000 1.0 0.27731566 0.27731566 0.50000000 1.0 0.27086646 0.27086646 0.50000000 1.0 0.26441726 0.26441726 0.50000000 1.0 0.25796806 0.25796806 0.50000000 1.0 0.25151886 0.25151886 0.50000000 1.0 0.24506966 0.24506966 0.50000000 1.0 0.23862046 0.23862046 0.50000000 1.0 0.23217125 0.23217125 0.50000000 1.0 0.22572205 0.22572205 0.50000000 1.0 0.21927285 0.21927285 0.50000000 1.0 0.21282365 0.21282365 0.50000000 1.0 0.20637445 0.20637445 0.50000000 1.0 0.19992525 0.19992525 0.50000000 1.0 0.19347604 0.19347604 0.50000000 1.0 0.18702684 0.18702684 0.50000000 1.0 0.18057764 0.18057764 0.50000000 1.0 0.17412844 0.17412844 0.50000000 1.0 0.16767924 0.16767924 0.50000000 1.0 0.16123004 0.16123004 0.50000000 1.0 0.15478084 0.15478084 0.50000000 1.0 0.14833163 0.14833163 0.50000000 1.0 0.14188243 0.14188243 0.50000000 1.0 0.13543323 0.13543323 0.50000000 1.0 0.12898403 0.12898403 0.50000000 1.0 0.12253483 0.12253483 0.50000000 1.0 0.11608563 0.11608563 0.50000000 1.0 0.10963643 0.10963643 0.50000000 1.0 0.10318722 0.10318722 0.50000000 1.0 0.09673802 0.09673802 0.50000000 1.0 0.09028882 0.09028882 0.50000000 1.0 0.08383962 0.08383962 0.50000000 1.0 0.07739042 0.07739042 0.50000000 1.0 0.07094122 0.07094122 0.50000000 1.0 0.06449201 0.06449201 0.50000000 1.0 0.05804281 0.05804281 0.50000000 1.0 0.05159361 0.05159361 0.50000000 1.0 0.04514441 0.04514441 0.50000000 1.0 0.03869521 0.03869521 0.50000000 1.0 0.03224601 0.03224601 0.50000000 1.0 0.02579681 0.02579681 0.50000000 1.0 0.01934760 0.01934760 0.50000000 1.0 0.01289840 0.01289840 0.50000000 1.0 0.00644920 0.00644920 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46428571 1.0 -0.00000000 0.00000000 0.42857143 1.0 0.00000000 -0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 -0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 -0.00000000 0.17857143 1.0 0.00000000 -0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.10714286 1.0 0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 -0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01923077 0.01923077 0.00000000 1.0 -0.03846154 0.03846154 0.00000000 1.0 -0.05769231 0.05769231 0.00000000 1.0 -0.07692308 0.07692308 0.00000000 1.0 -0.09615385 0.09615385 0.00000000 1.0 -0.11538462 0.11538462 0.00000000 1.0 -0.13461538 0.13461538 0.00000000 1.0 -0.15384615 0.15384615 0.00000000 1.0 -0.17307692 0.17307692 0.00000000 1.0 -0.19230769 0.19230769 0.00000000 1.0 -0.21153846 0.21153846 0.00000000 1.0 -0.23076923 0.23076923 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26923077 0.26923077 0.00000000 1.0 -0.28846154 0.28846154 0.00000000 1.0 -0.30769231 0.30769231 0.00000000 1.0 -0.32692308 0.32692308 0.00000000 1.0 -0.34615385 0.34615385 0.00000000 1.0 -0.36538462 0.36538462 0.00000000 1.0 -0.38461538 0.38461538 0.00000000 1.0 -0.40384615 0.40384615 0.00000000 1.0 -0.42307692 0.42307692 0.00000000 1.0 -0.44230769 0.44230769 0.00000000 1.0 -0.46153846 0.46153846 0.00000000 1.0 -0.48076923 0.48076923 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49363759 0.50636241 0.00000000 1.0 -0.48727518 0.51272482 0.00000000 1.0 -0.48091277 0.51908723 0.00000000 1.0 -0.47455036 0.52544964 0.00000000 1.0 -0.46818795 0.53181205 0.00000000 1.0 -0.46182554 0.53817446 0.00000000 1.0 -0.45546313 0.54453687 0.00000000 1.0 -0.44910072 0.55089928 0.00000000 1.0 -0.44273831 0.55726169 0.00000000 1.0 -0.43637590 0.56362410 0.00000000 1.0 -0.43001349 0.56998651 0.00000000 1.0 -0.42365108 0.57634892 0.00000000 1.0 -0.41728868 0.58271132 0.00000000 1.0 -0.41092627 0.58907373 0.00000000 1.0 -0.40456386 0.59543614 0.00000000 1.0 -0.39820145 0.60179855 0.00000000 1.0 -0.39183904 0.60816096 0.00000000 1.0 -0.38547663 0.61452337 0.00000000 1.0 -0.37911422 0.62088578 0.00000000 1.0 -0.37275181 0.62724819 0.00000000 1.0 -0.36638940 0.63361060 0.00000000 1.0 -0.36002699 0.63997301 0.00000000 1.0 -0.35366458 0.64633542 0.00000000 1.0 -0.34730217 0.65269783 0.00000000 1.0 -0.34093976 0.65906024 0.00000000 1.0 -0.33457735 0.66542265 0.00000000 1.0 -0.32821494 0.67178506 0.00000000 1.0 -0.32185253 0.67814747 0.00000000 1.0 -0.31549012 0.68450988 0.00000000 1.0 -0.30912771 0.69087229 0.00000000 1.0 -0.30276530 0.69723470 0.00000000 1.0 -0.29640289 0.70359711 0.00000000 1.0 -0.29004048 0.70995952 0.00000000 1.0 -0.28367807 0.71632193 0.00000000 1.0 -0.27731566 0.72268434 0.00000000 1.0 -0.27731566 0.72268434 0.00000000 1.0 -0.27731566 0.72268434 0.03571429 1.0 -0.27731566 0.72268434 0.07142857 1.0 -0.27731566 0.72268434 0.10714286 1.0 -0.27731566 0.72268434 0.14285714 1.0 -0.27731566 0.72268434 0.17857143 1.0 -0.27731566 0.72268434 0.21428571 1.0 -0.27731566 0.72268434 0.25000000 1.0 -0.27731566 0.72268434 0.28571429 1.0 -0.27731566 0.72268434 0.32142857 1.0 -0.27731566 0.72268434 0.35714286 1.0 -0.27731566 0.72268434 0.39285714 1.0 -0.27731566 0.72268434 0.42857143 1.0 -0.27731566 0.72268434 0.46428571 1.0 -0.27731566 0.72268434 0.50000000 1.0 -0.27731566 0.72268434 0.50000000 1.0 -0.28367807 0.71632193 0.50000000 1.0 -0.29004048 0.70995952 0.50000000 1.0 -0.29640289 0.70359711 0.50000000 1.0 -0.30276530 0.69723470 0.50000000 1.0 -0.30912771 0.69087229 0.50000000 1.0 -0.31549012 0.68450988 0.50000000 1.0 -0.32185253 0.67814747 0.50000000 1.0 -0.32821494 0.67178506 0.50000000 1.0 -0.33457735 0.66542265 0.50000000 1.0 -0.34093976 0.65906024 0.50000000 1.0 -0.34730217 0.65269783 0.50000000 1.0 -0.35366458 0.64633542 0.50000000 1.0 -0.36002699 0.63997301 0.50000000 1.0 -0.36638940 0.63361060 0.50000000 1.0 -0.37275181 0.62724819 0.50000000 1.0 -0.37911422 0.62088578 0.50000000 1.0 -0.38547663 0.61452337 0.50000000 1.0 -0.39183904 0.60816096 0.50000000 1.0 -0.39820145 0.60179855 0.50000000 1.0 -0.40456386 0.59543614 0.50000000 1.0 -0.41092627 0.58907373 0.50000000 1.0 -0.41728868 0.58271132 0.50000000 1.0 -0.42365108 0.57634892 0.50000000 1.0 -0.43001349 0.56998651 0.50000000 1.0 -0.43637590 0.56362410 0.50000000 1.0 -0.44273831 0.55726169 0.50000000 1.0 -0.44910072 0.55089928 0.50000000 1.0 -0.45546313 0.54453687 0.50000000 1.0 -0.46182554 0.53817446 0.50000000 1.0 -0.46818795 0.53181205 0.50000000 1.0 -0.47455036 0.52544964 0.50000000 1.0 -0.48091277 0.51908723 0.50000000 1.0 -0.48727518 0.51272482 0.50000000 1.0 -0.49363759 0.50636241 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01923077 0.01923077 0.50000000 1.0 -0.03846154 0.03846154 0.50000000 1.0 -0.05769231 0.05769231 0.50000000 1.0 -0.07692308 0.07692308 0.50000000 1.0 -0.09615385 0.09615385 0.50000000 1.0 -0.11538462 0.11538462 0.50000000 1.0 -0.13461538 0.13461538 0.50000000 1.0 -0.15384615 0.15384615 0.50000000 1.0 -0.17307692 0.17307692 0.50000000 1.0 -0.19230769 0.19230769 0.50000000 1.0 -0.21153846 0.21153846 0.50000000 1.0 -0.23076923 0.23076923 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26923077 0.26923077 0.50000000 1.0 -0.28846154 0.28846154 0.50000000 1.0 -0.30769231 0.30769231 0.50000000 1.0 -0.32692308 0.32692308 0.50000000 1.0 -0.34615385 0.34615385 0.50000000 1.0 -0.36538462 0.36538462 0.50000000 1.0 -0.38461538 0.38461538 0.50000000 1.0 -0.40384615 0.40384615 0.50000000 1.0 -0.42307692 0.42307692 0.50000000 1.0 -0.44230769 0.44230769 0.50000000 1.0 -0.46153846 0.46153846 0.50000000 1.0 -0.48076923 0.48076923 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0