! Pwscf input file created with ciftopw.py ! Compound: CsNiF3 &control calculation = 'bands' prefix = 'CsNiF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5959767069618156 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7226239581150059 celldm(5) = 0.7226239581150059 celldm(6) = 0.7226239581150059 nat = 15 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 217 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.00000000 -0.00000000 1.0 0.03225806 -0.00000000 -0.00000000 1.0 0.04838710 -0.00000000 0.00000000 1.0 0.06451613 -0.00000000 -0.00000000 1.0 0.08064516 -0.00000000 -0.00000000 1.0 0.09677419 -0.00000000 0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.12903226 -0.00000000 -0.00000000 1.0 0.14516129 0.00000000 -0.00000000 1.0 0.16129032 -0.00000000 -0.00000000 1.0 0.17741935 -0.00000000 0.00000000 1.0 0.19354839 -0.00000000 0.00000000 1.0 0.20967742 -0.00000000 0.00000000 1.0 0.22580645 0.00000000 0.00000000 1.0 0.24193548 -0.00000000 -0.00000000 1.0 0.25806452 -0.00000000 -0.00000000 1.0 0.27419355 -0.00000000 -0.00000000 1.0 0.29032258 0.00000000 -0.00000000 1.0 0.30645161 -0.00000000 -0.00000000 1.0 0.32258065 -0.00000000 -0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 -0.00000000 0.00000000 1.0 0.37096774 0.00000000 0.00000000 1.0 0.38709677 -0.00000000 0.00000000 1.0 0.40322581 -0.00000000 0.00000000 1.0 0.41935484 -0.00000000 0.00000000 1.0 0.43548387 -0.00000000 -0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.46774194 -0.00000000 -0.00000000 1.0 0.48387097 -0.00000000 -0.00000000 1.0 0.50000000 -0.00000000 -0.00000000 1.0 0.50000000 -0.00000000 -0.00000000 1.0 0.50000000 0.00973706 -0.00973706 1.0 0.50000000 0.01947412 -0.01947412 1.0 0.50000000 0.02921118 -0.02921118 1.0 0.50000000 0.03894824 -0.03894824 1.0 0.50000000 0.04868530 -0.04868530 1.0 0.50000000 0.05842236 -0.05842236 1.0 0.50000000 0.06815941 -0.06815941 1.0 0.50000000 0.07789647 -0.07789647 1.0 0.50000000 0.08763353 -0.08763353 1.0 0.50000000 0.09737059 -0.09737059 1.0 0.50000000 0.10710765 -0.10710765 1.0 0.50000000 0.11684471 -0.11684471 1.0 0.50000000 0.12658177 -0.12658177 1.0 0.50000000 0.13631883 -0.13631883 1.0 0.50000000 0.14605589 -0.14605589 1.0 0.50000000 0.15579295 -0.15579295 1.0 0.50000000 0.16553001 -0.16553001 1.0 0.50000000 0.17526707 -0.17526707 1.0 0.50000000 0.18500413 -0.18500413 1.0 0.50000000 0.19474118 -0.19474118 1.0 0.50000000 0.20447824 -0.20447824 1.0 0.79552176 0.50000000 0.20447824 1.0 0.78598880 0.50000000 0.21401120 1.0 0.77645584 0.50000000 0.22354416 1.0 0.76692288 0.50000000 0.23307712 1.0 0.75738992 0.50000000 0.24261008 1.0 0.74785696 0.50000000 0.25214304 1.0 0.73832400 0.50000000 0.26167600 1.0 0.72879104 0.50000000 0.27120896 1.0 0.71925808 0.50000000 0.28074192 1.0 0.70972512 0.50000000 0.29027488 1.0 0.70019216 0.50000000 0.29980784 1.0 0.69065920 0.50000000 0.30934080 1.0 0.68112624 0.50000000 0.31887376 1.0 0.67159328 0.50000000 0.32840672 1.0 0.66206032 0.50000000 0.33793968 1.0 0.65252736 0.50000000 0.34747264 1.0 0.64299440 0.50000000 0.35700560 1.0 0.63346144 0.50000000 0.36653856 1.0 0.62392848 0.50000000 0.37607152 1.0 0.61439552 0.50000000 0.38560448 1.0 0.60486256 0.50000000 0.39513744 1.0 0.59532960 0.50000000 0.40467040 1.0 0.58579664 0.50000000 0.41420336 1.0 0.57626368 0.50000000 0.42373632 1.0 0.56673072 0.50000000 0.43326928 1.0 0.55719776 0.50000000 0.44280224 1.0 0.54766480 0.50000000 0.45233520 1.0 0.53813184 0.50000000 0.46186816 1.0 0.52859888 0.50000000 0.47140112 1.0 0.51906592 0.50000000 0.48093408 1.0 0.50953296 0.50000000 0.49046704 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47727273 0.47727273 0.47727273 1.0 0.45454545 0.45454545 0.45454545 1.0 0.43181818 0.43181818 0.43181818 1.0 0.40909091 0.40909091 0.40909091 1.0 0.38636364 0.38636364 0.38636364 1.0 0.36363636 0.36363636 0.36363636 1.0 0.34090909 0.34090909 0.34090909 1.0 0.31818182 0.31818182 0.31818182 1.0 0.29545455 0.29545455 0.29545455 1.0 0.27272727 0.27272727 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22727273 0.22727273 0.22727273 1.0 0.20454545 0.20454545 0.20454545 1.0 0.18181818 0.18181818 0.18181818 1.0 0.15909091 0.15909091 0.15909091 1.0 0.13636364 0.13636364 0.13636364 1.0 0.11363636 0.11363636 0.11363636 1.0 0.09090909 0.09090909 0.09090909 1.0 0.06818182 0.06818182 0.06818182 1.0 0.04545455 0.04545455 0.04545455 1.0 0.02272727 0.02272727 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00951998 -0.00000000 -0.00951998 1.0 0.01903995 -0.00000000 -0.01903995 1.0 0.02855993 -0.00000000 -0.02855993 1.0 0.03807991 -0.00000000 -0.03807991 1.0 0.04759988 -0.00000000 -0.04759988 1.0 0.05711986 -0.00000000 -0.05711986 1.0 0.06663983 -0.00000000 -0.06663983 1.0 0.07615981 -0.00000000 -0.07615981 1.0 0.08567979 0.00000000 -0.08567979 1.0 0.09519976 -0.00000000 -0.09519976 1.0 0.10471974 -0.00000000 -0.10471974 1.0 0.11423972 -0.00000000 -0.11423972 1.0 0.12375969 -0.00000000 -0.12375969 1.0 0.13327967 -0.00000000 -0.13327967 1.0 0.14279964 -0.00000000 -0.14279964 1.0 0.15231962 -0.00000000 -0.15231962 1.0 0.16183960 -0.00000000 -0.16183960 1.0 0.17135957 0.00000000 -0.17135957 1.0 0.18087955 -0.00000000 -0.18087955 1.0 0.19039953 -0.00000000 -0.19039953 1.0 0.19991950 -0.00000000 -0.19991950 1.0 0.20943948 -0.00000000 -0.20943948 1.0 0.21895945 -0.00000000 -0.21895945 1.0 0.22847943 -0.00000000 -0.22847943 1.0 0.23799941 -0.00000000 -0.23799941 1.0 0.24751938 -0.00000000 -0.24751938 1.0 0.25703936 -0.00000000 -0.25703936 1.0 0.26655934 -0.00000000 -0.26655934 1.0 0.27607931 0.00000000 -0.27607931 1.0 0.28559929 -0.00000000 -0.28559929 1.0 0.29511926 -0.00000000 -0.29511926 1.0 0.30463924 -0.00000000 -0.30463924 1.0 0.31415922 -0.00000000 -0.31415922 1.0 0.32367919 -0.00000000 -0.32367919 1.0 0.33319917 -0.00000000 -0.33319917 1.0 0.34271915 0.00000000 -0.34271915 1.0 0.35223912 -0.00000000 -0.35223912 1.0 0.64776088 0.35223912 0.00000000 1.0 0.63852582 0.36147418 0.00000000 1.0 0.62929077 0.37070923 0.00000000 1.0 0.62005571 0.37994429 0.00000000 1.0 0.61082066 0.38917934 0.00000000 1.0 0.60158560 0.39841440 0.00000000 1.0 0.59235055 0.40764945 0.00000000 1.0 0.58311549 0.41688451 0.00000000 1.0 0.57388044 0.42611956 0.00000000 1.0 0.56464538 0.43535462 0.00000000 1.0 0.55541033 0.44458967 0.00000000 1.0 0.54617527 0.45382473 0.00000000 1.0 0.53694022 0.46305978 0.00000000 1.0 0.52770516 0.47229484 0.00000000 1.0 0.51847011 0.48152989 0.00000000 1.0 0.50923505 0.49076495 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51847011 0.51847011 0.02555978 1.0 0.53694022 0.53694022 0.05111956 1.0 0.55541033 0.55541033 0.07667934 1.0 0.57388044 0.57388044 0.10223912 1.0 0.59235055 0.59235055 0.12779890 1.0 0.61082066 0.61082066 0.15335868 1.0 0.62929077 0.62929077 0.17891846 1.0 0.64776088 0.64776088 0.20447824 1.0 0.64776088 0.64776088 0.20447824 1.0 0.64228825 0.64228825 0.21542349 1.0 0.63681563 0.63681563 0.22636874 1.0 0.63134300 0.63134300 0.23731399 1.0 0.62587038 0.62587038 0.24825924 1.0 0.62039775 0.62039775 0.25920450 1.0 0.61492513 0.61492513 0.27014975 1.0 0.60945250 0.60945250 0.28109500 1.0 0.60397988 0.60397988 0.29204025 1.0 0.59850725 0.59850725 0.30298550 1.0 0.59303463 0.59303463 0.31393075 1.0 0.58756200 0.58756200 0.32487600 1.0 0.58208938 0.58208938 0.33582125 1.0 0.57661675 0.57661675 0.34676650 1.0 0.57114413 0.57114413 0.35771175 1.0 0.56567150 0.56567150 0.36865700 1.0 0.56019888 0.56019888 0.37960225 1.0 0.55472625 0.55472625 0.39054750 1.0 0.54925363 0.54925363 0.40149275 1.0 0.54378100 0.54378100 0.41243800 1.0 0.53830838 0.53830838 0.42338325 1.0 0.53283575 0.53283575 0.43432850 1.0 0.52736313 0.52736313 0.44527375 1.0 0.52189050 0.52189050 0.45621900 1.0 0.51641788 0.51641788 0.46716425 1.0 0.51094525 0.51094525 0.47810950 1.0 0.50547263 0.50547263 0.48905475 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 -0.00000000 1.0 0.51970145 0.02348261 0.02348261 1.0 0.53940290 0.04696522 0.04696522 1.0 0.55910435 0.07044782 0.07044782 1.0 0.57880580 0.09393043 0.09393043 1.0 0.59850725 0.11741304 0.11741304 1.0 0.61820870 0.14089565 0.14089565 1.0 0.63791015 0.16437826 0.16437826 1.0 0.65761160 0.18786087 0.18786087 1.0 0.67731305 0.21134347 0.21134347 1.0 0.69701450 0.23482608 0.23482608 1.0 0.71671595 0.25830869 0.25830869 1.0 0.73641740 0.28179130 0.28179130 1.0 0.75611886 0.30527391 0.30527391 1.0 0.77582031 0.32875651 0.32875651 1.0 0.79552176 0.35223912 0.35223912 1.0