! Pwscf input file created with ciftopw.py ! Compound: Ba2YIrO6 &control calculation = 'bands' prefix = 'Ba2YIrO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1580154089227150 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 10 ntyp = 4 ecutwfc = 57.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-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 257 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.01315789 1.0 0.02631579 0.00000000 0.02631579 1.0 0.03947368 0.00000000 0.03947368 1.0 0.05263158 0.00000000 0.05263158 1.0 0.06578947 0.00000000 0.06578947 1.0 0.07894737 0.00000000 0.07894737 1.0 0.09210526 0.00000000 0.09210526 1.0 0.10526316 0.00000000 0.10526316 1.0 0.11842105 -0.00000000 0.11842105 1.0 0.13157895 0.00000000 0.13157895 1.0 0.14473684 -0.00000000 0.14473684 1.0 0.15789474 0.00000000 0.15789474 1.0 0.17105263 0.00000000 0.17105263 1.0 0.18421053 0.00000000 0.18421053 1.0 0.19736842 0.00000000 0.19736842 1.0 0.21052632 0.00000000 0.21052632 1.0 0.22368421 -0.00000000 0.22368421 1.0 0.23684211 -0.00000000 0.23684211 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26315789 0.00000000 0.26315789 1.0 0.27631579 0.00000000 0.27631579 1.0 0.28947368 -0.00000000 0.28947368 1.0 0.30263158 -0.00000000 0.30263158 1.0 0.31578947 0.00000000 0.31578947 1.0 0.32894737 0.00000000 0.32894737 1.0 0.34210526 0.00000000 0.34210526 1.0 0.35526316 0.00000000 0.35526316 1.0 0.36842105 0.00000000 0.36842105 1.0 0.38157895 0.00000000 0.38157895 1.0 0.39473684 0.00000000 0.39473684 1.0 0.40789474 0.00000000 0.40789474 1.0 0.42105263 0.00000000 0.42105263 1.0 0.43421053 -0.00000000 0.43421053 1.0 0.44736842 -0.00000000 0.44736842 1.0 0.46052632 -0.00000000 0.46052632 1.0 0.47368421 -0.00000000 0.47368421 1.0 0.48684211 0.00000000 0.48684211 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01315789 0.51315789 1.0 0.50000000 0.02631579 0.52631579 1.0 0.50000000 0.03947368 0.53947368 1.0 0.50000000 0.05263158 0.55263158 1.0 0.50000000 0.06578947 0.56578947 1.0 0.50000000 0.07894737 0.57894737 1.0 0.50000000 0.09210526 0.59210526 1.0 0.50000000 0.10526316 0.60526316 1.0 0.50000000 0.11842105 0.61842105 1.0 0.50000000 0.13157895 0.63157895 1.0 0.50000000 0.14473684 0.64473684 1.0 0.50000000 0.15789474 0.65789474 1.0 0.50000000 0.17105263 0.67105263 1.0 0.50000000 0.18421053 0.68421053 1.0 0.50000000 0.19736842 0.69736842 1.0 0.50000000 0.21052632 0.71052632 1.0 0.50000000 0.22368421 0.72368421 1.0 0.50000000 0.23684211 0.73684211 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.49107143 0.25892857 0.75000000 1.0 0.48214286 0.26785714 0.75000000 1.0 0.47321429 0.27678571 0.75000000 1.0 0.46428571 0.28571429 0.75000000 1.0 0.45535714 0.29464286 0.75000000 1.0 0.44642857 0.30357143 0.75000000 1.0 0.43750000 0.31250000 0.75000000 1.0 0.42857143 0.32142857 0.75000000 1.0 0.41964286 0.33035714 0.75000000 1.0 0.41071429 0.33928571 0.75000000 1.0 0.40178571 0.34821429 0.75000000 1.0 0.39285714 0.35714286 0.75000000 1.0 0.38392857 0.36607143 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.36562500 0.36562500 0.73125000 1.0 0.35625000 0.35625000 0.71250000 1.0 0.34687500 0.34687500 0.69375000 1.0 0.33750000 0.33750000 0.67500000 1.0 0.32812500 0.32812500 0.65625000 1.0 0.31875000 0.31875000 0.63750000 1.0 0.30937500 0.30937500 0.61875000 1.0 0.30000000 0.30000000 0.60000000 1.0 0.29062500 0.29062500 0.58125000 1.0 0.28125000 0.28125000 0.56250000 1.0 0.27187500 0.27187500 0.54375000 1.0 0.26250000 0.26250000 0.52500000 1.0 0.25312500 0.25312500 0.50625000 1.0 0.24375000 0.24375000 0.48750000 1.0 0.23437500 0.23437500 0.46875000 1.0 0.22500000 0.22500000 0.45000000 1.0 0.21562500 0.21562500 0.43125000 1.0 0.20625000 0.20625000 0.41250000 1.0 0.19687500 0.19687500 0.39375000 1.0 0.18750000 0.18750000 0.37500000 1.0 0.17812500 0.17812500 0.35625000 1.0 0.16875000 0.16875000 0.33750000 1.0 0.15937500 0.15937500 0.31875000 1.0 0.15000000 0.15000000 0.30000000 1.0 0.14062500 0.14062500 0.28125000 1.0 0.13125000 0.13125000 0.26250000 1.0 0.12187500 0.12187500 0.24375000 1.0 0.11250000 0.11250000 0.22500000 1.0 0.10312500 0.10312500 0.20625000 1.0 0.09375000 0.09375000 0.18750000 1.0 0.08437500 0.08437500 0.16875000 1.0 0.07500000 0.07500000 0.15000000 1.0 0.06562500 0.06562500 0.13125000 1.0 0.05625000 0.05625000 0.11250000 1.0 0.04687500 0.04687500 0.09375000 1.0 0.03750000 0.03750000 0.07500000 1.0 0.02812500 0.02812500 0.05625000 1.0 0.01875000 0.01875000 0.03750000 1.0 0.00937500 0.00937500 0.01875000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 0.01515152 1.0 0.03030303 0.03030303 0.03030303 1.0 0.04545455 0.04545455 0.04545455 1.0 0.06060606 0.06060606 0.06060606 1.0 0.07575758 0.07575758 0.07575758 1.0 0.09090909 0.09090909 0.09090909 1.0 0.10606061 0.10606061 0.10606061 1.0 0.12121212 0.12121212 0.12121212 1.0 0.13636364 0.13636364 0.13636364 1.0 0.15151515 0.15151515 0.15151515 1.0 0.16666667 0.16666667 0.16666667 1.0 0.18181818 0.18181818 0.18181818 1.0 0.19696970 0.19696970 0.19696970 1.0 0.21212121 0.21212121 0.21212121 1.0 0.22727273 0.22727273 0.22727273 1.0 0.24242424 0.24242424 0.24242424 1.0 0.25757576 0.25757576 0.25757576 1.0 0.27272727 0.27272727 0.27272727 1.0 0.28787879 0.28787879 0.28787879 1.0 0.30303030 0.30303030 0.30303030 1.0 0.31818182 0.31818182 0.31818182 1.0 0.33333333 0.33333333 0.33333333 1.0 0.34848485 0.34848485 0.34848485 1.0 0.36363636 0.36363636 0.36363636 1.0 0.37878788 0.37878788 0.37878788 1.0 0.39393939 0.39393939 0.39393939 1.0 0.40909091 0.40909091 0.40909091 1.0 0.42424242 0.42424242 0.42424242 1.0 0.43939394 0.43939394 0.43939394 1.0 0.45454545 0.45454545 0.45454545 1.0 0.46969697 0.46969697 0.46969697 1.0 0.48484848 0.48484848 0.48484848 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50520833 0.48958333 0.50520833 1.0 0.51041667 0.47916667 0.51041667 1.0 0.51562500 0.46875000 0.51562500 1.0 0.52083333 0.45833333 0.52083333 1.0 0.52604167 0.44791667 0.52604167 1.0 0.53125000 0.43750000 0.53125000 1.0 0.53645833 0.42708333 0.53645833 1.0 0.54166667 0.41666667 0.54166667 1.0 0.54687500 0.40625000 0.54687500 1.0 0.55208333 0.39583333 0.55208333 1.0 0.55729167 0.38541667 0.55729167 1.0 0.56250000 0.37500000 0.56250000 1.0 0.56770833 0.36458333 0.56770833 1.0 0.57291667 0.35416667 0.57291667 1.0 0.57812500 0.34375000 0.57812500 1.0 0.58333333 0.33333333 0.58333333 1.0 0.58854167 0.32291667 0.58854167 1.0 0.59375000 0.31250000 0.59375000 1.0 0.59895833 0.30208333 0.59895833 1.0 0.60416667 0.29166667 0.60416667 1.0 0.60937500 0.28125000 0.60937500 1.0 0.61458333 0.27083333 0.61458333 1.0 0.61979167 0.26041667 0.61979167 1.0 0.62500000 0.25000000 0.62500000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61607143 0.25000000 0.63392857 1.0 0.60714286 0.25000000 0.64285714 1.0 0.59821429 0.25000000 0.65178571 1.0 0.58928571 0.25000000 0.66071429 1.0 0.58035714 0.25000000 0.66964286 1.0 0.57142857 0.25000000 0.67857143 1.0 0.56250000 0.25000000 0.68750000 1.0 0.55357143 0.25000000 0.69642857 1.0 0.54464286 0.25000000 0.70535714 1.0 0.53571429 0.25000000 0.71428571 1.0 0.52678571 0.25000000 0.72321429 1.0 0.51785714 0.25000000 0.73214286 1.0 0.50892857 0.25000000 0.74107143 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25925926 0.74074074 1.0 0.50000000 0.26851852 0.73148148 1.0 0.50000000 0.27777778 0.72222222 1.0 0.50000000 0.28703704 0.71296296 1.0 0.50000000 0.29629630 0.70370370 1.0 0.50000000 0.30555556 0.69444444 1.0 0.50000000 0.31481481 0.68518519 1.0 0.50000000 0.32407407 0.67592593 1.0 0.50000000 0.33333333 0.66666667 1.0 0.50000000 0.34259259 0.65740741 1.0 0.50000000 0.35185185 0.64814815 1.0 0.50000000 0.36111111 0.63888889 1.0 0.50000000 0.37037037 0.62962963 1.0 0.50000000 0.37962963 0.62037037 1.0 0.50000000 0.38888889 0.61111111 1.0 0.50000000 0.39814815 0.60185185 1.0 0.50000000 0.40740741 0.59259259 1.0 0.50000000 0.41666667 0.58333333 1.0 0.50000000 0.42592593 0.57407407 1.0 0.50000000 0.43518519 0.56481481 1.0 0.50000000 0.44444444 0.55555556 1.0 0.50000000 0.45370370 0.54629630 1.0 0.50000000 0.46296296 0.53703704 1.0 0.50000000 0.47222222 0.52777778 1.0 0.50000000 0.48148148 0.51851852 1.0 0.50000000 0.49074074 0.50925926 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49479167 0.49479167 0.51041667 1.0 0.48958333 0.48958333 0.52083333 1.0 0.48437500 0.48437500 0.53125000 1.0 0.47916667 0.47916667 0.54166667 1.0 0.47395833 0.47395833 0.55208333 1.0 0.46875000 0.46875000 0.56250000 1.0 0.46354167 0.46354167 0.57291667 1.0 0.45833333 0.45833333 0.58333333 1.0 0.45312500 0.45312500 0.59375000 1.0 0.44791667 0.44791667 0.60416667 1.0 0.44270833 0.44270833 0.61458333 1.0 0.43750000 0.43750000 0.62500000 1.0 0.43229167 0.43229167 0.63541667 1.0 0.42708333 0.42708333 0.64583333 1.0 0.42187500 0.42187500 0.65625000 1.0 0.41666667 0.41666667 0.66666667 1.0 0.41145833 0.41145833 0.67708333 1.0 0.40625000 0.40625000 0.68750000 1.0 0.40104167 0.40104167 0.69791667 1.0 0.39583333 0.39583333 0.70833333 1.0 0.39062500 0.39062500 0.71875000 1.0 0.38541667 0.38541667 0.72916667 1.0 0.38020833 0.38020833 0.73958333 1.0 0.37500000 0.37500000 0.75000000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61607143 0.23214286 0.61607143 1.0 0.60714286 0.21428571 0.60714286 1.0 0.59821429 0.19642857 0.59821429 1.0 0.58928571 0.17857143 0.58928571 1.0 0.58035714 0.16071429 0.58035714 1.0 0.57142857 0.14285714 0.57142857 1.0 0.56250000 0.12500000 0.56250000 1.0 0.55357143 0.10714286 0.55357143 1.0 0.54464286 0.08928571 0.54464286 1.0 0.53571429 0.07142857 0.53571429 1.0 0.52678571 0.05357143 0.52678571 1.0 0.51785714 0.03571429 0.51785714 1.0 0.50892857 0.01785714 0.50892857 1.0 0.50000000 0.00000000 0.50000000 1.0