! Pwscf input file created with ciftopw.py ! Compound: Y6NiBr10 &control calculation = 'bands' prefix = 'Y6NiBr10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6506246541404010 celldm(2) = 1.2448086826513094 celldm(3) = 1.2468159920261366 celldm(4) = -0.3175860157267800 celldm(5) = -0.1232897203735338 celldm(6) = -0.2755031356780496 nat = 17 ntyp = 3 ecutwfc = 50.00000000 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 Br 79.9040 Br.rel-pbe-n-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 178 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47500000 0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.42500000 0.00000000 1.0 0.00000000 -0.40000000 -0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35000000 0.00000000 1.0 0.00000000 -0.32500000 -0.00000000 1.0 0.00000000 -0.30000000 -0.00000000 1.0 0.00000000 -0.27500000 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22500000 0.00000000 1.0 0.00000000 -0.20000000 -0.00000000 1.0 0.00000000 -0.17500000 0.00000000 1.0 0.00000000 -0.15000000 0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10000000 -0.00000000 1.0 0.00000000 -0.07500000 -0.00000000 1.0 0.00000000 -0.05000000 -0.00000000 1.0 0.00000000 -0.02500000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10416667 0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20833333 0.00000000 -0.00000000 1.0 0.22916667 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27083333 0.00000000 -0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35416667 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39583333 0.00000000 0.00000000 1.0 0.41666667 0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.47916667 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48000000 -0.48000000 -0.00000000 1.0 0.46000000 -0.46000000 0.00000000 1.0 0.44000000 -0.44000000 0.00000000 1.0 0.42000000 -0.42000000 0.00000000 1.0 0.40000000 -0.40000000 -0.00000000 1.0 0.38000000 -0.38000000 -0.00000000 1.0 0.36000000 -0.36000000 -0.00000000 1.0 0.34000000 -0.34000000 -0.00000000 1.0 0.32000000 -0.32000000 -0.00000000 1.0 0.30000000 -0.30000000 -0.00000000 1.0 0.28000000 -0.28000000 0.00000000 1.0 0.26000000 -0.26000000 0.00000000 1.0 0.24000000 -0.24000000 -0.00000000 1.0 0.22000000 -0.22000000 -0.00000000 1.0 0.20000000 -0.20000000 -0.00000000 1.0 0.18000000 -0.18000000 0.00000000 1.0 0.16000000 -0.16000000 0.00000000 1.0 0.14000000 -0.14000000 -0.00000000 1.0 0.12000000 -0.12000000 -0.00000000 1.0 0.10000000 -0.10000000 -0.00000000 1.0 0.08000000 -0.08000000 -0.00000000 1.0 0.06000000 -0.06000000 0.00000000 1.0 0.04000000 -0.04000000 0.00000000 1.0 0.02000000 -0.02000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01851852 0.00000000 0.01851852 1.0 -0.03703704 0.00000000 0.03703704 1.0 -0.05555556 0.00000000 0.05555556 1.0 -0.07407407 0.00000000 0.07407407 1.0 -0.09259259 0.00000000 0.09259259 1.0 -0.11111111 0.00000000 0.11111111 1.0 -0.12962963 -0.00000000 0.12962963 1.0 -0.14814815 0.00000000 0.14814815 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.18518519 0.00000000 0.18518519 1.0 -0.20370370 0.00000000 0.20370370 1.0 -0.22222222 0.00000000 0.22222222 1.0 -0.24074074 0.00000000 0.24074074 1.0 -0.25925926 -0.00000000 0.25925926 1.0 -0.27777778 0.00000000 0.27777778 1.0 -0.29629630 0.00000000 0.29629630 1.0 -0.31481481 0.00000000 0.31481481 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.35185185 -0.00000000 0.35185185 1.0 -0.37037037 0.00000000 0.37037037 1.0 -0.38888889 0.00000000 0.38888889 1.0 -0.40740741 0.00000000 0.40740741 1.0 -0.42592593 0.00000000 0.42592593 1.0 -0.44444444 0.00000000 0.44444444 1.0 -0.46296296 0.00000000 0.46296296 1.0 -0.48148148 0.00000000 0.48148148 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48529412 -0.48529412 0.48529412 1.0 -0.47058824 -0.47058824 0.47058824 1.0 -0.45588235 -0.45588235 0.45588235 1.0 -0.44117647 -0.44117647 0.44117647 1.0 -0.42647059 -0.42647059 0.42647059 1.0 -0.41176471 -0.41176471 0.41176471 1.0 -0.39705882 -0.39705882 0.39705882 1.0 -0.38235294 -0.38235294 0.38235294 1.0 -0.36764706 -0.36764706 0.36764706 1.0 -0.35294118 -0.35294118 0.35294118 1.0 -0.33823529 -0.33823529 0.33823529 1.0 -0.32352941 -0.32352941 0.32352941 1.0 -0.30882353 -0.30882353 0.30882353 1.0 -0.29411765 -0.29411765 0.29411765 1.0 -0.27941176 -0.27941176 0.27941176 1.0 -0.26470588 -0.26470588 0.26470588 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23529412 -0.23529412 0.23529412 1.0 -0.22058824 -0.22058824 0.22058824 1.0 -0.20588235 -0.20588235 0.20588235 1.0 -0.19117647 -0.19117647 0.19117647 1.0 -0.17647059 -0.17647059 0.17647059 1.0 -0.16176471 -0.16176471 0.16176471 1.0 -0.14705882 -0.14705882 0.14705882 1.0 -0.13235294 -0.13235294 0.13235294 1.0 -0.11764706 -0.11764706 0.11764706 1.0 -0.10294118 -0.10294118 0.10294118 1.0 -0.08823529 -0.08823529 0.08823529 1.0 -0.07352941 -0.07352941 0.07352941 1.0 -0.05882353 -0.05882353 0.05882353 1.0 -0.04411765 -0.04411765 0.04411765 1.0 -0.02941176 -0.02941176 0.02941176 1.0 -0.01470588 -0.01470588 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.47727273 0.47727273 1.0 0.00000000 -0.45454545 0.45454545 1.0 0.00000000 -0.43181818 0.43181818 1.0 0.00000000 -0.40909091 0.40909091 1.0 0.00000000 -0.38636364 0.38636364 1.0 0.00000000 -0.36363636 0.36363636 1.0 0.00000000 -0.34090909 0.34090909 1.0 0.00000000 -0.31818182 0.31818182 1.0 0.00000000 -0.29545455 0.29545455 1.0 0.00000000 -0.27272727 0.27272727 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.22727273 0.22727273 1.0 0.00000000 -0.20454545 0.20454545 1.0 0.00000000 -0.18181818 0.18181818 1.0 0.00000000 -0.15909091 0.15909091 1.0 0.00000000 -0.13636364 0.13636364 1.0 0.00000000 -0.11363636 0.11363636 1.0 0.00000000 -0.09090909 0.09090909 1.0 0.00000000 -0.06818182 0.06818182 1.0 0.00000000 -0.04545455 0.04545455 1.0 0.00000000 -0.02272727 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0