! Pwscf input file created with ciftopw.py ! Compound: Ba4Zr(RuO4)3 &control calculation = 'bands' prefix = 'Ba4ZrxRuO4x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.1678797359241386 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8378155456413688 celldm(5) = 0.8378155456413688 celldm(6) = 0.8378155456413688 nat = 20 ntyp = 4 ecutwfc = 80.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 218 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 -0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 -0.00000000 1.0 0.09375000 -0.00000000 0.00000000 1.0 0.10937500 0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 -0.00000000 1.0 0.15625000 0.00000000 -0.00000000 1.0 0.17187500 0.00000000 0.00000000 1.0 0.18750000 -0.00000000 0.00000000 1.0 0.20312500 -0.00000000 -0.00000000 1.0 0.21875000 0.00000000 -0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 -0.00000000 -0.00000000 1.0 0.28125000 0.00000000 -0.00000000 1.0 0.29687500 -0.00000000 0.00000000 1.0 0.31250000 0.00000000 -0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35937500 0.00000000 -0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.39062500 0.00000000 -0.00000000 1.0 0.40625000 -0.00000000 -0.00000000 1.0 0.42187500 0.00000000 -0.00000000 1.0 0.43750000 0.00000000 -0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.48437500 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00889866 -0.00889866 1.0 0.50000000 0.01779731 -0.01779731 1.0 0.50000000 0.02669597 -0.02669597 1.0 0.50000000 0.03559463 -0.03559463 1.0 0.50000000 0.04449329 -0.04449329 1.0 0.50000000 0.05339194 -0.05339194 1.0 0.50000000 0.06229060 -0.06229060 1.0 0.50000000 0.07118926 -0.07118926 1.0 0.50000000 0.08008791 -0.08008791 1.0 0.50000000 0.08898657 -0.08898657 1.0 0.50000000 0.09788523 -0.09788523 1.0 0.50000000 0.10678389 -0.10678389 1.0 0.50000000 0.11568254 -0.11568254 1.0 0.50000000 0.12458120 -0.12458120 1.0 0.50000000 0.13347986 -0.13347986 1.0 0.50000000 0.14237851 -0.14237851 1.0 0.50000000 0.15127717 -0.15127717 1.0 0.50000000 0.16017583 -0.16017583 1.0 0.50000000 0.16907449 -0.16907449 1.0 0.50000000 0.17797314 -0.17797314 1.0 0.50000000 0.18687180 -0.18687180 1.0 0.81312820 0.50000000 0.18687180 1.0 0.80418168 0.50000000 0.19581832 1.0 0.79523516 0.50000000 0.20476484 1.0 0.78628864 0.50000000 0.21371136 1.0 0.77734212 0.50000000 0.22265788 1.0 0.76839560 0.50000000 0.23160440 1.0 0.75944908 0.50000000 0.24055092 1.0 0.75050256 0.50000000 0.24949744 1.0 0.74155604 0.50000000 0.25844396 1.0 0.73260952 0.50000000 0.26739048 1.0 0.72366300 0.50000000 0.27633700 1.0 0.71471648 0.50000000 0.28528352 1.0 0.70576996 0.50000000 0.29423004 1.0 0.69682344 0.50000000 0.30317656 1.0 0.68787692 0.50000000 0.31212308 1.0 0.67893040 0.50000000 0.32106960 1.0 0.66998388 0.50000000 0.33001612 1.0 0.66103736 0.50000000 0.33896264 1.0 0.65209084 0.50000000 0.34790916 1.0 0.64314432 0.50000000 0.35685568 1.0 0.63419780 0.50000000 0.36580220 1.0 0.62525128 0.50000000 0.37474872 1.0 0.61630476 0.50000000 0.38369524 1.0 0.60735824 0.50000000 0.39264176 1.0 0.59841172 0.50000000 0.40158828 1.0 0.58946520 0.50000000 0.41053480 1.0 0.58051868 0.50000000 0.41948132 1.0 0.57157216 0.50000000 0.42842784 1.0 0.56262564 0.50000000 0.43737436 1.0 0.55367912 0.50000000 0.44632088 1.0 0.54473260 0.50000000 0.45526740 1.0 0.53578608 0.50000000 0.46421392 1.0 0.52683956 0.50000000 0.47316044 1.0 0.51789304 0.50000000 0.48210696 1.0 0.50894652 0.50000000 0.49105348 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 0.00903779 0.00000000 -0.00903779 1.0 0.01807557 0.00000000 -0.01807557 1.0 0.02711336 -0.00000000 -0.02711336 1.0 0.03615115 0.00000000 -0.03615115 1.0 0.04518893 -0.00000000 -0.04518893 1.0 0.05422672 -0.00000000 -0.05422672 1.0 0.06326451 0.00000000 -0.06326451 1.0 0.07230229 0.00000000 -0.07230229 1.0 0.08134008 0.00000000 -0.08134008 1.0 0.09037787 -0.00000000 -0.09037787 1.0 0.09941566 0.00000000 -0.09941566 1.0 0.10845344 -0.00000000 -0.10845344 1.0 0.11749123 0.00000000 -0.11749123 1.0 0.12652902 0.00000000 -0.12652902 1.0 0.13556680 0.00000000 -0.13556680 1.0 0.14460459 0.00000000 -0.14460459 1.0 0.15364238 0.00000000 -0.15364238 1.0 0.16268016 0.00000000 -0.16268016 1.0 0.17171795 -0.00000000 -0.17171795 1.0 0.18075574 -0.00000000 -0.18075574 1.0 0.18979352 0.00000000 -0.18979352 1.0 0.19883131 0.00000000 -0.19883131 1.0 0.20786910 0.00000000 -0.20786910 1.0 0.21690688 -0.00000000 -0.21690688 1.0 0.22594467 -0.00000000 -0.22594467 1.0 0.23498246 0.00000000 -0.23498246 1.0 0.24402024 0.00000000 -0.24402024 1.0 0.25305803 0.00000000 -0.25305803 1.0 0.26209582 0.00000000 -0.26209582 1.0 0.27113361 0.00000000 -0.27113361 1.0 0.28017139 0.00000000 -0.28017139 1.0 0.28920918 0.00000000 -0.28920918 1.0 0.29824697 0.00000000 -0.29824697 1.0 0.30728475 0.00000000 -0.30728475 1.0 0.31632254 0.00000000 -0.31632254 1.0 0.32536033 0.00000000 -0.32536033 1.0 0.33439811 0.00000000 -0.33439811 1.0 0.34343590 -0.00000000 -0.34343590 1.0 0.65656410 0.34343590 0.00000000 1.0 0.64786609 0.35213391 0.00000000 1.0 0.63916809 0.36083191 0.00000000 1.0 0.63047008 0.36952992 0.00000000 1.0 0.62177208 0.37822792 0.00000000 1.0 0.61307407 0.38692593 0.00000000 1.0 0.60437607 0.39562393 0.00000000 1.0 0.59567806 0.40432194 0.00000000 1.0 0.58698006 0.41301994 0.00000000 1.0 0.57828205 0.42171795 0.00000000 1.0 0.56958404 0.43041596 0.00000000 1.0 0.56088604 0.43911396 0.00000000 1.0 0.55218803 0.44781197 0.00000000 1.0 0.54349003 0.45650997 0.00000000 1.0 0.53479202 0.46520798 0.00000000 1.0 0.52609402 0.47390598 0.00000000 1.0 0.51739601 0.48260399 0.00000000 1.0 0.50869801 0.49130199 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52609402 0.52609402 0.03114530 1.0 0.55218803 0.55218803 0.06229060 1.0 0.57828205 0.57828205 0.09343590 1.0 0.60437607 0.60437607 0.12458120 1.0 0.63047008 0.63047008 0.15572650 1.0 0.65656410 0.65656410 0.18687180 1.0 0.65656410 0.65656410 0.18687180 1.0 0.65134530 0.65134530 0.19730941 1.0 0.64612649 0.64612649 0.20774701 1.0 0.64090769 0.64090769 0.21818462 1.0 0.63568889 0.63568889 0.22862223 1.0 0.63047008 0.63047008 0.23905983 1.0 0.62525128 0.62525128 0.24949744 1.0 0.62003248 0.62003248 0.25993505 1.0 0.61481367 0.61481367 0.27037265 1.0 0.60959487 0.60959487 0.28081026 1.0 0.60437607 0.60437607 0.29124787 1.0 0.59915726 0.59915726 0.30168547 1.0 0.59393846 0.59393846 0.31212308 1.0 0.58871966 0.58871966 0.32256069 1.0 0.58350085 0.58350085 0.33299829 1.0 0.57828205 0.57828205 0.34343590 1.0 0.57306325 0.57306325 0.35387351 1.0 0.56784444 0.56784444 0.36431111 1.0 0.56262564 0.56262564 0.37474872 1.0 0.55740684 0.55740684 0.38518633 1.0 0.55218803 0.55218803 0.39562393 1.0 0.54696923 0.54696923 0.40606154 1.0 0.54175043 0.54175043 0.41649915 1.0 0.53653162 0.53653162 0.42693675 1.0 0.53131282 0.53131282 0.43737436 1.0 0.52609402 0.52609402 0.44781197 1.0 0.52087521 0.52087521 0.45824957 1.0 0.51565641 0.51565641 0.46868718 1.0 0.51043761 0.51043761 0.47912479 1.0 0.50521880 0.50521880 0.48956239 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52609402 0.02861966 0.02861966 1.0 0.55218803 0.05723932 0.05723932 1.0 0.57828205 0.08585898 0.08585898 1.0 0.60437607 0.11447863 0.11447863 1.0 0.63047008 0.14309829 0.14309829 1.0 0.65656410 0.17171795 0.17171795 1.0 0.68265812 0.20033761 0.20033761 1.0 0.70875213 0.22895727 0.22895727 1.0 0.73484615 0.25757693 0.25757693 1.0 0.76094017 0.28619658 0.28619658 1.0 0.78703418 0.31481624 0.31481624 1.0 0.81312820 0.34343590 0.34343590 1.0