! Pwscf input file created with ciftopw.py ! Compound: CsGa7 &control calculation = 'bands' prefix = 'CsGa7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.6697513106930444 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.7977512170795121 celldm(5) = 0.7977512170795121 celldm(6) = 0.7977512170795124 nat = 16 ntyp = 2 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 195 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 -0.00000000 1.0 0.03571429 0.00000000 -0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.08928571 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14285714 0.00000000 -0.00000000 1.0 0.16071429 0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19642857 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23214286 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.28571429 0.00000000 -0.00000000 1.0 0.30357143 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33928571 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.41071429 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44642857 0.00000000 -0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01013900 -0.01013900 1.0 0.50000000 0.02027799 -0.02027799 1.0 0.50000000 0.03041699 -0.03041699 1.0 0.50000000 0.04055599 -0.04055599 1.0 0.50000000 0.05069498 -0.05069498 1.0 0.50000000 0.06083398 -0.06083398 1.0 0.50000000 0.07097297 -0.07097297 1.0 0.50000000 0.08111197 -0.08111197 1.0 0.50000000 0.09125097 -0.09125097 1.0 0.50000000 0.10138996 -0.10138996 1.0 0.50000000 0.11152896 -0.11152896 1.0 0.50000000 0.12166796 -0.12166796 1.0 0.50000000 0.13180695 -0.13180695 1.0 0.50000000 0.14194595 -0.14194595 1.0 0.50000000 0.15208494 -0.15208494 1.0 0.50000000 0.16222394 -0.16222394 1.0 0.50000000 0.17236294 -0.17236294 1.0 0.50000000 0.18250193 -0.18250193 1.0 0.50000000 0.19264093 -0.19264093 1.0 0.80735907 0.50000000 0.19264093 1.0 0.79711377 0.50000000 0.20288623 1.0 0.78686847 0.50000000 0.21313153 1.0 0.77662316 0.50000000 0.22337684 1.0 0.76637786 0.50000000 0.23362214 1.0 0.75613256 0.50000000 0.24386744 1.0 0.74588726 0.50000000 0.25411274 1.0 0.73564195 0.50000000 0.26435805 1.0 0.72539665 0.50000000 0.27460335 1.0 0.71515135 0.50000000 0.28484865 1.0 0.70490605 0.50000000 0.29509395 1.0 0.69466075 0.50000000 0.30533925 1.0 0.68441544 0.50000000 0.31558456 1.0 0.67417014 0.50000000 0.32582986 1.0 0.66392484 0.50000000 0.33607516 1.0 0.65367954 0.50000000 0.34632046 1.0 0.64343423 0.50000000 0.35656577 1.0 0.63318893 0.50000000 0.36681107 1.0 0.62294363 0.50000000 0.37705637 1.0 0.61269833 0.50000000 0.38730167 1.0 0.60245302 0.50000000 0.39754698 1.0 0.59220772 0.50000000 0.40779228 1.0 0.58196242 0.50000000 0.41803758 1.0 0.57171712 0.50000000 0.42828288 1.0 0.56147181 0.50000000 0.43852819 1.0 0.55122651 0.50000000 0.44877349 1.0 0.54098121 0.50000000 0.45901879 1.0 0.53073591 0.50000000 0.46926409 1.0 0.52049060 0.50000000 0.47950940 1.0 0.51024530 0.50000000 0.48975470 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47058824 0.47058824 0.47058824 1.0 0.44117647 0.44117647 0.44117647 1.0 0.41176471 0.41176471 0.41176471 1.0 0.38235294 0.38235294 0.38235294 1.0 0.35294118 0.35294118 0.35294118 1.0 0.32352941 0.32352941 0.32352941 1.0 0.29411765 0.29411765 0.29411765 1.0 0.26470588 0.26470588 0.26470588 1.0 0.23529412 0.23529412 0.23529412 1.0 0.20588235 0.20588235 0.20588235 1.0 0.17647059 0.17647059 0.17647059 1.0 0.14705882 0.14705882 0.14705882 1.0 0.11764706 0.11764706 0.11764706 1.0 0.08823529 0.08823529 0.08823529 1.0 0.05882353 0.05882353 0.05882353 1.0 0.02941176 0.02941176 0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01049456 0.00000000 -0.01049456 1.0 0.02098912 0.00000000 -0.02098912 1.0 0.03148368 0.00000000 -0.03148368 1.0 0.04197824 0.00000000 -0.04197824 1.0 0.05247280 0.00000000 -0.05247280 1.0 0.06296736 0.00000000 -0.06296736 1.0 0.07346192 0.00000000 -0.07346192 1.0 0.08395648 0.00000000 -0.08395648 1.0 0.09445104 0.00000000 -0.09445104 1.0 0.10494560 0.00000000 -0.10494560 1.0 0.11544015 0.00000000 -0.11544015 1.0 0.12593471 0.00000000 -0.12593471 1.0 0.13642927 0.00000000 -0.13642927 1.0 0.14692383 0.00000000 -0.14692383 1.0 0.15741839 0.00000000 -0.15741839 1.0 0.16791295 0.00000000 -0.16791295 1.0 0.17840751 0.00000000 -0.17840751 1.0 0.18890207 0.00000000 -0.18890207 1.0 0.19939663 0.00000000 -0.19939663 1.0 0.20989119 0.00000000 -0.20989119 1.0 0.22038575 0.00000000 -0.22038575 1.0 0.23088031 0.00000000 -0.23088031 1.0 0.24137487 0.00000000 -0.24137487 1.0 0.25186943 0.00000000 -0.25186943 1.0 0.26236399 0.00000000 -0.26236399 1.0 0.27285855 0.00000000 -0.27285855 1.0 0.28335311 0.00000000 -0.28335311 1.0 0.29384767 0.00000000 -0.29384767 1.0 0.30434223 0.00000000 -0.30434223 1.0 0.31483679 0.00000000 -0.31483679 1.0 0.32533135 0.00000000 -0.32533135 1.0 0.33582590 0.00000000 -0.33582590 1.0 0.34632046 0.00000000 -0.34632046 1.0 0.65367954 0.34632046 0.00000000 1.0 0.64343423 0.35656577 0.00000000 1.0 0.63318893 0.36681107 0.00000000 1.0 0.62294363 0.37705637 0.00000000 1.0 0.61269833 0.38730167 0.00000000 1.0 0.60245302 0.39754698 0.00000000 1.0 0.59220772 0.40779228 0.00000000 1.0 0.58196242 0.41803758 0.00000000 1.0 0.57171712 0.42828288 0.00000000 1.0 0.56147181 0.43852819 0.00000000 1.0 0.55122651 0.44877349 0.00000000 1.0 0.54098121 0.45901879 0.00000000 1.0 0.53073591 0.46926409 0.00000000 1.0 0.52049060 0.47950940 0.00000000 1.0 0.51024530 0.48975470 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52561326 0.52561326 0.03210682 1.0 0.55122651 0.55122651 0.06421364 1.0 0.57683977 0.57683977 0.09632046 1.0 0.60245302 0.60245302 0.12842729 1.0 0.62806628 0.62806628 0.16053411 1.0 0.65367954 0.65367954 0.19264093 1.0 0.65367954 0.65367954 0.19264093 1.0 0.64776878 0.64776878 0.20446243 1.0 0.64185803 0.64185803 0.21628393 1.0 0.63594728 0.63594728 0.22810544 1.0 0.63003653 0.63003653 0.23992694 1.0 0.62412578 0.62412578 0.25174844 1.0 0.61821503 0.61821503 0.26356995 1.0 0.61230428 0.61230428 0.27539145 1.0 0.60639352 0.60639352 0.28721295 1.0 0.60048277 0.60048277 0.29903445 1.0 0.59457202 0.59457202 0.31085596 1.0 0.58866127 0.58866127 0.32267746 1.0 0.58275052 0.58275052 0.33449896 1.0 0.57683977 0.57683977 0.34632046 1.0 0.57092902 0.57092902 0.35814197 1.0 0.56501827 0.56501827 0.36996347 1.0 0.55910751 0.55910751 0.38178497 1.0 0.55319676 0.55319676 0.39360648 1.0 0.54728601 0.54728601 0.40542798 1.0 0.54137526 0.54137526 0.41724948 1.0 0.53546451 0.53546451 0.42907098 1.0 0.52955376 0.52955376 0.44089249 1.0 0.52364301 0.52364301 0.45271399 1.0 0.51773225 0.51773225 0.46453549 1.0 0.51182150 0.51182150 0.47635699 1.0 0.50591075 0.50591075 0.48817850 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52561326 0.02886004 0.02886004 1.0 0.55122651 0.05772008 0.05772008 1.0 0.57683977 0.08658012 0.08658012 1.0 0.60245302 0.11544015 0.11544015 1.0 0.62806628 0.14430019 0.14430019 1.0 0.65367954 0.17316023 0.17316023 1.0 0.67929279 0.20202027 0.20202027 1.0 0.70490605 0.23088031 0.23088031 1.0 0.73051930 0.25974035 0.25974035 1.0 0.75613256 0.28860039 0.28860039 1.0 0.78174582 0.31746043 0.31746043 1.0 0.80735907 0.34632046 0.34632046 1.0