! Pwscf input file created with ciftopw.py ! Compound: YGa2Ni &control calculation = 'bands' prefix = 'YGa2Ni' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2667815158373177 celldm(2) = 1.0000000000000002 celldm(3) = 1.2184915036793529 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7109257377428693 nat = 8 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 258.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.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 360 0.00000000 0.00000000 0.00000000 1.0 0.00649421 0.00649421 0.00000000 1.0 0.01298842 0.01298842 0.00000000 1.0 0.01948263 0.01948263 0.00000000 1.0 0.02597684 0.02597684 0.00000000 1.0 0.03247105 0.03247105 0.00000000 1.0 0.03896526 0.03896526 0.00000000 1.0 0.04545947 0.04545947 0.00000000 1.0 0.05195368 0.05195368 0.00000000 1.0 0.05844789 0.05844789 0.00000000 1.0 0.06494210 0.06494210 0.00000000 1.0 0.07143631 0.07143631 0.00000000 1.0 0.07793052 0.07793052 0.00000000 1.0 0.08442473 0.08442473 0.00000000 1.0 0.09091894 0.09091894 0.00000000 1.0 0.09741315 0.09741315 0.00000000 1.0 0.10390736 0.10390736 0.00000000 1.0 0.11040157 0.11040157 0.00000000 1.0 0.11689578 0.11689578 0.00000000 1.0 0.12338999 0.12338999 0.00000000 1.0 0.12988420 0.12988420 0.00000000 1.0 0.13637841 0.13637841 0.00000000 1.0 0.14287262 0.14287262 0.00000000 1.0 0.14936683 0.14936683 0.00000000 1.0 0.15586104 0.15586104 0.00000000 1.0 0.16235525 0.16235525 0.00000000 1.0 0.16884946 0.16884946 0.00000000 1.0 0.17534367 0.17534367 0.00000000 1.0 0.18183788 0.18183788 0.00000000 1.0 0.18833209 0.18833209 0.00000000 1.0 0.19482630 0.19482630 0.00000000 1.0 0.20132051 0.20132051 0.00000000 1.0 0.20781472 0.20781472 0.00000000 1.0 0.21430893 0.21430893 0.00000000 1.0 0.22080314 0.22080314 0.00000000 1.0 0.22729735 0.22729735 0.00000000 1.0 0.23379156 0.23379156 0.00000000 1.0 0.24028577 0.24028577 0.00000000 1.0 0.24677998 0.24677998 0.00000000 1.0 0.25327419 0.25327419 0.00000000 1.0 0.25976840 0.25976840 0.00000000 1.0 0.26626261 0.26626261 0.00000000 1.0 0.27275682 0.27275682 0.00000000 1.0 0.27925103 0.27925103 0.00000000 1.0 0.28574524 0.28574524 0.00000000 1.0 0.29223945 0.29223945 0.00000000 1.0 0.29223945 0.29223945 0.00000000 1.0 0.27504890 0.30446066 0.00000000 1.0 0.25785834 0.31668187 0.00000000 1.0 0.24066778 0.32890308 0.00000000 1.0 0.22347723 0.34112429 0.00000000 1.0 0.20628667 0.35334550 0.00000000 1.0 0.18909612 0.36556670 0.00000000 1.0 0.17190556 0.37778791 0.00000000 1.0 0.15471500 0.39000912 0.00000000 1.0 0.13752445 0.40223033 0.00000000 1.0 0.12033389 0.41445154 0.00000000 1.0 0.10314334 0.42667275 0.00000000 1.0 0.08595278 0.43889396 0.00000000 1.0 0.06876222 0.45111517 0.00000000 1.0 0.05157167 0.46333637 0.00000000 1.0 0.03438111 0.47555758 0.00000000 1.0 0.01719056 0.48777879 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02083333 1.0 -0.00000000 0.50000000 0.04166667 1.0 -0.00000000 0.50000000 0.06250000 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.10416667 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.14583333 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18750000 1.0 -0.00000000 0.50000000 0.20833333 1.0 -0.00000000 0.50000000 0.22916667 1.0 -0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27083333 1.0 0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35416667 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39583333 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.47916667 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01719056 0.48777879 0.50000000 1.0 0.03438111 0.47555758 0.50000000 1.0 0.05157167 0.46333637 0.50000000 1.0 0.06876222 0.45111517 0.50000000 1.0 0.08595278 0.43889396 0.50000000 1.0 0.10314334 0.42667275 0.50000000 1.0 0.12033389 0.41445154 0.50000000 1.0 0.13752445 0.40223033 0.50000000 1.0 0.15471500 0.39000912 0.50000000 1.0 0.17190556 0.37778791 0.50000000 1.0 0.18909612 0.36556670 0.50000000 1.0 0.20628667 0.35334550 0.50000000 1.0 0.22347723 0.34112429 0.50000000 1.0 0.24066778 0.32890308 0.50000000 1.0 0.25785834 0.31668187 0.50000000 1.0 0.27504890 0.30446066 0.50000000 1.0 0.29223945 0.29223945 0.50000000 1.0 0.29223945 0.29223945 0.50000000 1.0 0.28574524 0.28574524 0.50000000 1.0 0.27925103 0.27925103 0.50000000 1.0 0.27275682 0.27275682 0.50000000 1.0 0.26626261 0.26626261 0.50000000 1.0 0.25976840 0.25976840 0.50000000 1.0 0.25327419 0.25327419 0.50000000 1.0 0.24677998 0.24677998 0.50000000 1.0 0.24028577 0.24028577 0.50000000 1.0 0.23379156 0.23379156 0.50000000 1.0 0.22729735 0.22729735 0.50000000 1.0 0.22080314 0.22080314 0.50000000 1.0 0.21430893 0.21430893 0.50000000 1.0 0.20781472 0.20781472 0.50000000 1.0 0.20132051 0.20132051 0.50000000 1.0 0.19482630 0.19482630 0.50000000 1.0 0.18833209 0.18833209 0.50000000 1.0 0.18183788 0.18183788 0.50000000 1.0 0.17534367 0.17534367 0.50000000 1.0 0.16884946 0.16884946 0.50000000 1.0 0.16235525 0.16235525 0.50000000 1.0 0.15586104 0.15586104 0.50000000 1.0 0.14936683 0.14936683 0.50000000 1.0 0.14287262 0.14287262 0.50000000 1.0 0.13637841 0.13637841 0.50000000 1.0 0.12988420 0.12988420 0.50000000 1.0 0.12338999 0.12338999 0.50000000 1.0 0.11689578 0.11689578 0.50000000 1.0 0.11040157 0.11040157 0.50000000 1.0 0.10390736 0.10390736 0.50000000 1.0 0.09741315 0.09741315 0.50000000 1.0 0.09091894 0.09091894 0.50000000 1.0 0.08442473 0.08442473 0.50000000 1.0 0.07793052 0.07793052 0.50000000 1.0 0.07143631 0.07143631 0.50000000 1.0 0.06494210 0.06494210 0.50000000 1.0 0.05844789 0.05844789 0.50000000 1.0 0.05195368 0.05195368 0.50000000 1.0 0.04545947 0.04545947 0.50000000 1.0 0.03896526 0.03896526 0.50000000 1.0 0.03247105 0.03247105 0.50000000 1.0 0.02597684 0.02597684 0.50000000 1.0 0.01948263 0.01948263 0.50000000 1.0 0.01298842 0.01298842 0.50000000 1.0 0.00649421 0.00649421 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.47916667 1.0 0.00000000 -0.00000000 0.45833333 1.0 -0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.39583333 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.35416667 1.0 -0.00000000 0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 -0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.22916667 1.0 0.00000000 0.00000000 0.20833333 1.0 -0.00000000 0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.14583333 1.0 0.00000000 -0.00000000 0.12500000 1.0 0.00000000 -0.00000000 0.10416667 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.06250000 1.0 0.00000000 -0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 0.01562500 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.04687500 0.04687500 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07812500 0.07812500 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.10937500 0.10937500 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14062500 0.14062500 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.17187500 0.17187500 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20312500 0.20312500 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.23437500 0.23437500 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26562500 0.26562500 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.29687500 0.29687500 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32812500 0.32812500 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.35937500 0.35937500 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39062500 0.39062500 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.42187500 0.42187500 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45312500 0.45312500 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.48437500 0.48437500 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49350748 0.50649252 0.00000000 1.0 -0.48701497 0.51298503 0.00000000 1.0 -0.48052245 0.51947755 0.00000000 1.0 -0.47402993 0.52597007 0.00000000 1.0 -0.46753741 0.53246259 0.00000000 1.0 -0.46104490 0.53895510 0.00000000 1.0 -0.45455238 0.54544762 0.00000000 1.0 -0.44805986 0.55194014 0.00000000 1.0 -0.44156735 0.55843265 0.00000000 1.0 -0.43507483 0.56492517 0.00000000 1.0 -0.42858231 0.57141769 0.00000000 1.0 -0.42208979 0.57791021 0.00000000 1.0 -0.41559728 0.58440272 0.00000000 1.0 -0.40910476 0.59089524 0.00000000 1.0 -0.40261224 0.59738776 0.00000000 1.0 -0.39611973 0.60388027 0.00000000 1.0 -0.38962721 0.61037279 0.00000000 1.0 -0.38313469 0.61686531 0.00000000 1.0 -0.37664217 0.62335783 0.00000000 1.0 -0.37014966 0.62985034 0.00000000 1.0 -0.36365714 0.63634286 0.00000000 1.0 -0.35716462 0.64283538 0.00000000 1.0 -0.35067211 0.64932789 0.00000000 1.0 -0.34417959 0.65582041 0.00000000 1.0 -0.33768707 0.66231293 0.00000000 1.0 -0.33119455 0.66880545 0.00000000 1.0 -0.32470204 0.67529796 0.00000000 1.0 -0.31820952 0.68179048 0.00000000 1.0 -0.31171700 0.68828300 0.00000000 1.0 -0.30522449 0.69477551 0.00000000 1.0 -0.29873197 0.70126803 0.00000000 1.0 -0.29223945 0.70776055 0.00000000 1.0 -0.29223945 0.70776055 0.00000000 1.0 -0.29223945 0.70776055 0.02083333 1.0 -0.29223945 0.70776055 0.04166667 1.0 -0.29223945 0.70776055 0.06250000 1.0 -0.29223945 0.70776055 0.08333333 1.0 -0.29223945 0.70776055 0.10416667 1.0 -0.29223945 0.70776055 0.12500000 1.0 -0.29223945 0.70776055 0.14583333 1.0 -0.29223945 0.70776055 0.16666667 1.0 -0.29223945 0.70776055 0.18750000 1.0 -0.29223945 0.70776055 0.20833333 1.0 -0.29223945 0.70776055 0.22916667 1.0 -0.29223945 0.70776055 0.25000000 1.0 -0.29223945 0.70776055 0.27083333 1.0 -0.29223945 0.70776055 0.29166667 1.0 -0.29223945 0.70776055 0.31250000 1.0 -0.29223945 0.70776055 0.33333333 1.0 -0.29223945 0.70776055 0.35416667 1.0 -0.29223945 0.70776055 0.37500000 1.0 -0.29223945 0.70776055 0.39583333 1.0 -0.29223945 0.70776055 0.41666667 1.0 -0.29223945 0.70776055 0.43750000 1.0 -0.29223945 0.70776055 0.45833333 1.0 -0.29223945 0.70776055 0.47916667 1.0 -0.29223945 0.70776055 0.50000000 1.0 -0.29223945 0.70776055 0.50000000 1.0 -0.29873197 0.70126803 0.50000000 1.0 -0.30522449 0.69477551 0.50000000 1.0 -0.31171700 0.68828300 0.50000000 1.0 -0.31820952 0.68179048 0.50000000 1.0 -0.32470204 0.67529796 0.50000000 1.0 -0.33119455 0.66880545 0.50000000 1.0 -0.33768707 0.66231293 0.50000000 1.0 -0.34417959 0.65582041 0.50000000 1.0 -0.35067211 0.64932789 0.50000000 1.0 -0.35716462 0.64283538 0.50000000 1.0 -0.36365714 0.63634286 0.50000000 1.0 -0.37014966 0.62985034 0.50000000 1.0 -0.37664217 0.62335783 0.50000000 1.0 -0.38313469 0.61686531 0.50000000 1.0 -0.38962721 0.61037279 0.50000000 1.0 -0.39611973 0.60388027 0.50000000 1.0 -0.40261224 0.59738776 0.50000000 1.0 -0.40910476 0.59089524 0.50000000 1.0 -0.41559728 0.58440272 0.50000000 1.0 -0.42208979 0.57791021 0.50000000 1.0 -0.42858231 0.57141769 0.50000000 1.0 -0.43507483 0.56492517 0.50000000 1.0 -0.44156735 0.55843265 0.50000000 1.0 -0.44805986 0.55194014 0.50000000 1.0 -0.45455238 0.54544762 0.50000000 1.0 -0.46104490 0.53895510 0.50000000 1.0 -0.46753741 0.53246259 0.50000000 1.0 -0.47402993 0.52597007 0.50000000 1.0 -0.48052245 0.51947755 0.50000000 1.0 -0.48701497 0.51298503 0.50000000 1.0 -0.49350748 0.50649252 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47916667 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.39583333 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35416667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.27083333 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22916667 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14583333 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10416667 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.02083333 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01562500 0.01562500 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.04687500 0.04687500 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07812500 0.07812500 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.10937500 0.10937500 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14062500 0.14062500 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.17187500 0.17187500 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20312500 0.20312500 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.23437500 0.23437500 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26562500 0.26562500 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.29687500 0.29687500 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32812500 0.32812500 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.35937500 0.35937500 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39062500 0.39062500 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.42187500 0.42187500 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45312500 0.45312500 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.48437500 0.48437500 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0