! Pwscf input file created with ciftopw.py ! Compound: P3Ru &control calculation = 'bands' prefix = 'P3Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0851326514739998 celldm(2) = 1.0098874872144563 celldm(3) = 1.3767610762213323 celldm(4) = 0.3621983290329943 celldm(5) = 0.3396321520511624 celldm(6) = 0.2992073340564687 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.50000000 0.00000000 -0.00000000 1.0 0.48333333 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.43333333 0.00000000 -0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 -0.00000000 1.0 0.38333333 0.00000000 -0.00000000 1.0 0.36666667 -0.00000000 -0.00000000 1.0 0.35000000 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.31666667 -0.00000000 -0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.28333333 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.25000000 0.00000000 -0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.18333333 -0.00000000 -0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.15000000 -0.00000000 -0.00000000 1.0 0.13333333 -0.00000000 -0.00000000 1.0 0.11666667 0.00000000 0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.06666667 -0.00000000 0.00000000 1.0 0.05000000 0.00000000 -0.00000000 1.0 0.03333333 0.00000000 -0.00000000 1.0 0.01666667 0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01666667 0.00000000 1.0 0.00000000 0.03333333 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.06666667 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.11666667 0.00000000 1.0 0.00000000 0.13333333 0.00000000 1.0 0.00000000 0.15000000 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.18333333 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.21666667 0.00000000 1.0 0.00000000 0.23333333 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26666667 0.00000000 1.0 0.00000000 0.28333333 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.31666667 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.35000000 0.00000000 1.0 0.00000000 0.36666667 0.00000000 1.0 0.00000000 0.38333333 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.41666667 0.00000000 1.0 0.00000000 0.43333333 0.00000000 1.0 0.00000000 0.45000000 0.00000000 1.0 0.00000000 0.46666667 0.00000000 1.0 0.00000000 0.48333333 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48648649 0.48648649 0.00000000 1.0 0.47297297 0.47297297 0.00000000 1.0 0.45945946 0.45945946 0.00000000 1.0 0.44594595 0.44594595 0.00000000 1.0 0.43243243 0.43243243 0.00000000 1.0 0.41891892 0.41891892 0.00000000 1.0 0.40540541 0.40540541 -0.00000000 1.0 0.39189189 0.39189189 0.00000000 1.0 0.37837838 0.37837838 -0.00000000 1.0 0.36486486 0.36486486 -0.00000000 1.0 0.35135135 0.35135135 0.00000000 1.0 0.33783784 0.33783784 -0.00000000 1.0 0.32432432 0.32432432 0.00000000 1.0 0.31081081 0.31081081 0.00000000 1.0 0.29729730 0.29729730 -0.00000000 1.0 0.28378378 0.28378378 0.00000000 1.0 0.27027027 0.27027027 0.00000000 1.0 0.25675676 0.25675676 -0.00000000 1.0 0.24324324 0.24324324 0.00000000 1.0 0.22972973 0.22972973 0.00000000 1.0 0.21621622 0.21621622 -0.00000000 1.0 0.20270270 0.20270270 -0.00000000 1.0 0.18918919 0.18918919 0.00000000 1.0 0.17567568 0.17567568 0.00000000 1.0 0.16216216 0.16216216 0.00000000 1.0 0.14864865 0.14864865 -0.00000000 1.0 0.13513514 0.13513514 -0.00000000 1.0 0.12162162 0.12162162 -0.00000000 1.0 0.10810811 0.10810811 0.00000000 1.0 0.09459459 0.09459459 -0.00000000 1.0 0.08108108 0.08108108 -0.00000000 1.0 0.06756757 0.06756757 0.00000000 1.0 0.05405405 0.05405405 -0.00000000 1.0 0.04054054 0.04054054 0.00000000 1.0 0.02702703 0.02702703 -0.00000000 1.0 0.01351351 0.01351351 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 -0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 -0.00000000 0.35937500 1.0 0.34375000 -0.00000000 0.34375000 1.0 0.32812500 -0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 -0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 -0.00000000 0.21875000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17187500 -0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10937500 -0.00000000 0.10937500 1.0 0.09375000 0.00000000 0.09375000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01612903 0.01612903 1.0 0.00000000 0.03225806 0.03225806 1.0 0.00000000 0.04838710 0.04838710 1.0 0.00000000 0.06451613 0.06451613 1.0 0.00000000 0.08064516 0.08064516 1.0 0.00000000 0.09677419 0.09677419 1.0 0.00000000 0.11290323 0.11290323 1.0 0.00000000 0.12903226 0.12903226 1.0 0.00000000 0.14516129 0.14516129 1.0 0.00000000 0.16129032 0.16129032 1.0 0.00000000 0.17741935 0.17741935 1.0 0.00000000 0.19354839 0.19354839 1.0 0.00000000 0.20967742 0.20967742 1.0 0.00000000 0.22580645 0.22580645 1.0 0.00000000 0.24193548 0.24193548 1.0 0.00000000 0.25806452 0.25806452 1.0 0.00000000 0.27419355 0.27419355 1.0 0.00000000 0.29032258 0.29032258 1.0 0.00000000 0.30645161 0.30645161 1.0 0.00000000 0.32258065 0.32258065 1.0 0.00000000 0.33870968 0.33870968 1.0 0.00000000 0.35483871 0.35483871 1.0 0.00000000 0.37096774 0.37096774 1.0 0.00000000 0.38709677 0.38709677 1.0 0.00000000 0.40322581 0.40322581 1.0 0.00000000 0.41935484 0.41935484 1.0 0.00000000 0.43548387 0.43548387 1.0 0.00000000 0.45161290 0.45161290 1.0 0.00000000 0.46774194 0.46774194 1.0 0.00000000 0.48387097 0.48387097 1.0 0.00000000 0.50000000 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