! Pwscf input file created with pymatgen.py ! Compound: BaZnF4 &control calculation = 'bands' prefix = 'BaZnF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3336120385536727 celldm(2) = 1.0000000000000002 celldm(3) = 0.7703999373653865 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8462790831397005 nat = 12 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.00660524 0.00660524 0.00000000 1.0 0.01321049 0.01321049 0.00000000 1.0 0.01981573 0.01981573 0.00000000 1.0 0.02642097 0.02642097 0.00000000 1.0 0.03302621 0.03302621 0.00000000 1.0 0.03963146 0.03963146 0.00000000 1.0 0.04623670 0.04623670 0.00000000 1.0 0.05284194 0.05284194 0.00000000 1.0 0.05944719 0.05944719 0.00000000 1.0 0.06605243 0.06605243 0.00000000 1.0 0.07265767 0.07265767 0.00000000 1.0 0.07926292 0.07926292 0.00000000 1.0 0.08586816 0.08586816 0.00000000 1.0 0.09247340 0.09247340 0.00000000 1.0 0.09907864 0.09907864 0.00000000 1.0 0.10568389 0.10568389 0.00000000 1.0 0.11228913 0.11228913 0.00000000 1.0 0.11889437 0.11889437 0.00000000 1.0 0.12549962 0.12549962 0.00000000 1.0 0.13210486 0.13210486 0.00000000 1.0 0.13871010 0.13871010 0.00000000 1.0 0.14531535 0.14531535 0.00000000 1.0 0.15192059 0.15192059 0.00000000 1.0 0.15852583 0.15852583 0.00000000 1.0 0.16513107 0.16513107 0.00000000 1.0 0.17173632 0.17173632 0.00000000 1.0 0.17834156 0.17834156 0.00000000 1.0 0.18494680 0.18494680 0.00000000 1.0 0.19155205 0.19155205 0.00000000 1.0 0.19815729 0.19815729 0.00000000 1.0 0.20476253 0.20476253 0.00000000 1.0 0.21136778 0.21136778 0.00000000 1.0 0.21797302 0.21797302 0.00000000 1.0 0.22457826 0.22457826 0.00000000 1.0 0.23118350 0.23118350 0.00000000 1.0 0.23778875 0.23778875 0.00000000 1.0 0.24439399 0.24439399 0.00000000 1.0 0.25099923 0.25099923 0.00000000 1.0 0.25760448 0.25760448 0.00000000 1.0 0.26420972 0.26420972 0.00000000 1.0 0.27081496 0.27081496 0.00000000 1.0 0.27081496 0.27081496 0.00000000 1.0 0.24824705 0.28991372 0.00000000 1.0 0.22567914 0.30901247 0.00000000 1.0 0.20311122 0.32811122 0.00000000 1.0 0.18054331 0.34720997 0.00000000 1.0 0.15797539 0.36630873 0.00000000 1.0 0.13540748 0.38540748 0.00000000 1.0 0.11283957 0.40450623 0.00000000 1.0 0.09027165 0.42360499 0.00000000 1.0 0.06770374 0.44270374 0.00000000 1.0 0.04513583 0.46180249 0.00000000 1.0 0.02256791 0.48090125 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01851852 1.0 -0.00000000 0.50000000 0.03703704 1.0 -0.00000000 0.50000000 0.05555556 1.0 -0.00000000 0.50000000 0.07407407 1.0 -0.00000000 0.50000000 0.09259259 1.0 -0.00000000 0.50000000 0.11111111 1.0 -0.00000000 0.50000000 0.12962963 1.0 -0.00000000 0.50000000 0.14814815 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18518519 1.0 -0.00000000 0.50000000 0.20370370 1.0 -0.00000000 0.50000000 0.22222222 1.0 -0.00000000 0.50000000 0.24074074 1.0 -0.00000000 0.50000000 0.25925926 1.0 -0.00000000 0.50000000 0.27777778 1.0 -0.00000000 0.50000000 0.29629630 1.0 -0.00000000 0.50000000 0.31481481 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.35185185 1.0 -0.00000000 0.50000000 0.37037037 1.0 -0.00000000 0.50000000 0.38888889 1.0 -0.00000000 0.50000000 0.40740741 1.0 -0.00000000 0.50000000 0.42592593 1.0 -0.00000000 0.50000000 0.44444444 1.0 -0.00000000 0.50000000 0.46296296 1.0 -0.00000000 0.50000000 0.48148148 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02256791 0.48090125 0.50000000 1.0 0.04513583 0.46180249 0.50000000 1.0 0.06770374 0.44270374 0.50000000 1.0 0.09027165 0.42360499 0.50000000 1.0 0.11283957 0.40450623 0.50000000 1.0 0.13540748 0.38540748 0.50000000 1.0 0.15797539 0.36630873 0.50000000 1.0 0.18054331 0.34720997 0.50000000 1.0 0.20311122 0.32811122 0.50000000 1.0 0.22567914 0.30901247 0.50000000 1.0 0.24824705 0.28991372 0.50000000 1.0 0.27081496 0.27081496 0.50000000 1.0 0.27081496 0.27081496 0.50000000 1.0 0.26420972 0.26420972 0.50000000 1.0 0.25760448 0.25760448 0.50000000 1.0 0.25099923 0.25099923 0.50000000 1.0 0.24439399 0.24439399 0.50000000 1.0 0.23778875 0.23778875 0.50000000 1.0 0.23118350 0.23118350 0.50000000 1.0 0.22457826 0.22457826 0.50000000 1.0 0.21797302 0.21797302 0.50000000 1.0 0.21136778 0.21136778 0.50000000 1.0 0.20476253 0.20476253 0.50000000 1.0 0.19815729 0.19815729 0.50000000 1.0 0.19155205 0.19155205 0.50000000 1.0 0.18494680 0.18494680 0.50000000 1.0 0.17834156 0.17834156 0.50000000 1.0 0.17173632 0.17173632 0.50000000 1.0 0.16513107 0.16513107 0.50000000 1.0 0.15852583 0.15852583 0.50000000 1.0 0.15192059 0.15192059 0.50000000 1.0 0.14531535 0.14531535 0.50000000 1.0 0.13871010 0.13871010 0.50000000 1.0 0.13210486 0.13210486 0.50000000 1.0 0.12549962 0.12549962 0.50000000 1.0 0.11889437 0.11889437 0.50000000 1.0 0.11228913 0.11228913 0.50000000 1.0 0.10568389 0.10568389 0.50000000 1.0 0.09907864 0.09907864 0.50000000 1.0 0.09247340 0.09247340 0.50000000 1.0 0.08586816 0.08586816 0.50000000 1.0 0.07926292 0.07926292 0.50000000 1.0 0.07265767 0.07265767 0.50000000 1.0 0.06605243 0.06605243 0.50000000 1.0 0.05944719 0.05944719 0.50000000 1.0 0.05284194 0.05284194 0.50000000 1.0 0.04623670 0.04623670 0.50000000 1.0 0.03963146 0.03963146 0.50000000 1.0 0.03302621 0.03302621 0.50000000 1.0 0.02642097 0.02642097 0.50000000 1.0 0.01981573 0.01981573 0.50000000 1.0 0.01321049 0.01321049 0.50000000 1.0 0.00660524 0.00660524 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48148148 1.0 0.00000000 -0.00000000 0.46296296 1.0 0.00000000 -0.00000000 0.44444444 1.0 0.00000000 -0.00000000 0.42592593 1.0 0.00000000 -0.00000000 0.40740741 1.0 0.00000000 -0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 0.00000000 0.35185185 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.31481481 1.0 -0.00000000 0.00000000 0.29629630 1.0 0.00000000 -0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.24074074 1.0 0.00000000 -0.00000000 0.22222222 1.0 0.00000000 -0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.18518519 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.14814815 1.0 0.00000000 0.00000000 0.12962963 1.0 0.00000000 -0.00000000 0.11111111 1.0 -0.00000000 0.00000000 0.09259259 1.0 0.00000000 -0.00000000 0.07407407 1.0 -0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.03703704 1.0 -0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49345186 0.50654814 0.00000000 1.0 -0.48690371 0.51309629 0.00000000 1.0 -0.48035557 0.51964443 0.00000000 1.0 -0.47380742 0.52619258 0.00000000 1.0 -0.46725928 0.53274072 0.00000000 1.0 -0.46071114 0.53928886 0.00000000 1.0 -0.45416299 0.54583701 0.00000000 1.0 -0.44761485 0.55238515 0.00000000 1.0 -0.44106670 0.55893330 0.00000000 1.0 -0.43451856 0.56548144 0.00000000 1.0 -0.42797042 0.57202958 0.00000000 1.0 -0.42142227 0.57857773 0.00000000 1.0 -0.41487413 0.58512587 0.00000000 1.0 -0.40832598 0.59167402 0.00000000 1.0 -0.40177784 0.59822216 0.00000000 1.0 -0.39522970 0.60477030 0.00000000 1.0 -0.38868155 0.61131845 0.00000000 1.0 -0.38213341 0.61786659 0.00000000 1.0 -0.37558527 0.62441473 0.00000000 1.0 -0.36903712 0.63096288 0.00000000 1.0 -0.36248898 0.63751102 0.00000000 1.0 -0.35594083 0.64405917 0.00000000 1.0 -0.34939269 0.65060731 0.00000000 1.0 -0.34284455 0.65715545 0.00000000 1.0 -0.33629640 0.66370360 0.00000000 1.0 -0.32974826 0.67025174 0.00000000 1.0 -0.32320011 0.67679989 0.00000000 1.0 -0.31665197 0.68334803 0.00000000 1.0 -0.31010383 0.68989617 0.00000000 1.0 -0.30355568 0.69644432 0.00000000 1.0 -0.29700754 0.70299246 0.00000000 1.0 -0.29045939 0.70954061 0.00000000 1.0 -0.28391125 0.71608875 0.00000000 1.0 -0.27736311 0.72263689 0.00000000 1.0 -0.27081496 0.72918504 0.00000000 1.0 -0.27081496 0.72918504 0.00000000 1.0 -0.27081496 0.72918504 0.01851852 1.0 -0.27081496 0.72918504 0.03703704 1.0 -0.27081496 0.72918504 0.05555556 1.0 -0.27081496 0.72918504 0.07407407 1.0 -0.27081496 0.72918504 0.09259259 1.0 -0.27081496 0.72918504 0.11111111 1.0 -0.27081496 0.72918504 0.12962963 1.0 -0.27081496 0.72918504 0.14814815 1.0 -0.27081496 0.72918504 0.16666667 1.0 -0.27081496 0.72918504 0.18518519 1.0 -0.27081496 0.72918504 0.20370370 1.0 -0.27081496 0.72918504 0.22222222 1.0 -0.27081496 0.72918504 0.24074074 1.0 -0.27081496 0.72918504 0.25925926 1.0 -0.27081496 0.72918504 0.27777778 1.0 -0.27081496 0.72918504 0.29629630 1.0 -0.27081496 0.72918504 0.31481481 1.0 -0.27081496 0.72918504 0.33333333 1.0 -0.27081496 0.72918504 0.35185185 1.0 -0.27081496 0.72918504 0.37037037 1.0 -0.27081496 0.72918504 0.38888889 1.0 -0.27081496 0.72918504 0.40740741 1.0 -0.27081496 0.72918504 0.42592593 1.0 -0.27081496 0.72918504 0.44444444 1.0 -0.27081496 0.72918504 0.46296296 1.0 -0.27081496 0.72918504 0.48148148 1.0 -0.27081496 0.72918504 0.50000000 1.0 -0.27081496 0.72918504 0.50000000 1.0 -0.27736311 0.72263689 0.50000000 1.0 -0.28391125 0.71608875 0.50000000 1.0 -0.29045939 0.70954061 0.50000000 1.0 -0.29700754 0.70299246 0.50000000 1.0 -0.30355568 0.69644432 0.50000000 1.0 -0.31010383 0.68989617 0.50000000 1.0 -0.31665197 0.68334803 0.50000000 1.0 -0.32320011 0.67679989 0.50000000 1.0 -0.32974826 0.67025174 0.50000000 1.0 -0.33629640 0.66370360 0.50000000 1.0 -0.34284455 0.65715545 0.50000000 1.0 -0.34939269 0.65060731 0.50000000 1.0 -0.35594083 0.64405917 0.50000000 1.0 -0.36248898 0.63751102 0.50000000 1.0 -0.36903712 0.63096288 0.50000000 1.0 -0.37558527 0.62441473 0.50000000 1.0 -0.38213341 0.61786659 0.50000000 1.0 -0.38868155 0.61131845 0.50000000 1.0 -0.39522970 0.60477030 0.50000000 1.0 -0.40177784 0.59822216 0.50000000 1.0 -0.40832598 0.59167402 0.50000000 1.0 -0.41487413 0.58512587 0.50000000 1.0 -0.42142227 0.57857773 0.50000000 1.0 -0.42797042 0.57202958 0.50000000 1.0 -0.43451856 0.56548144 0.50000000 1.0 -0.44106670 0.55893330 0.50000000 1.0 -0.44761485 0.55238515 0.50000000 1.0 -0.45416299 0.54583701 0.50000000 1.0 -0.46071114 0.53928886 0.50000000 1.0 -0.46725928 0.53274072 0.50000000 1.0 -0.47380742 0.52619258 0.50000000 1.0 -0.48035557 0.51964443 0.50000000 1.0 -0.48690371 0.51309629 0.50000000 1.0 -0.49345186 0.50654814 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48148148 1.0 -0.50000000 0.50000000 0.46296296 1.0 -0.50000000 0.50000000 0.44444444 1.0 -0.50000000 0.50000000 0.42592593 1.0 -0.50000000 0.50000000 0.40740741 1.0 -0.50000000 0.50000000 0.38888889 1.0 -0.50000000 0.50000000 0.37037037 1.0 -0.50000000 0.50000000 0.35185185 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31481481 1.0 -0.50000000 0.50000000 0.29629630 1.0 -0.50000000 0.50000000 0.27777778 1.0 -0.50000000 0.50000000 0.25925926 1.0 -0.50000000 0.50000000 0.24074074 1.0 -0.50000000 0.50000000 0.22222222 1.0 -0.50000000 0.50000000 0.20370370 1.0 -0.50000000 0.50000000 0.18518519 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14814815 1.0 -0.50000000 0.50000000 0.12962963 1.0 -0.50000000 0.50000000 0.11111111 1.0 -0.50000000 0.50000000 0.09259259 1.0 -0.50000000 0.50000000 0.07407407 1.0 -0.50000000 0.50000000 0.05555556 1.0 -0.50000000 0.50000000 0.03703704 1.0 -0.50000000 0.50000000 0.01851852 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0