! Pwscf input file created with pymatgen.py ! Compound: Cu3Sb &control calculation = 'bands' prefix = 'Cu3Sb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2089696962160001 celldm(2) = 1.0953038674033149 celldm(3) = 1.2645027624309393 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 0.01351351 -0.00000000 0.00000000 1.0 0.02702703 -0.00000000 0.00000000 1.0 0.04054054 0.00000000 0.00000000 1.0 0.05405405 -0.00000000 0.00000000 1.0 0.06756757 0.00000000 0.00000000 1.0 0.08108108 0.00000000 0.00000000 1.0 0.09459459 0.00000000 0.00000000 1.0 0.10810811 -0.00000000 0.00000000 1.0 0.12162162 0.00000000 0.00000000 1.0 0.13513514 0.00000000 0.00000000 1.0 0.14864865 0.00000000 0.00000000 1.0 0.16216216 0.00000000 0.00000000 1.0 0.17567568 0.00000000 0.00000000 1.0 0.18918919 0.00000000 0.00000000 1.0 0.20270270 -0.00000000 0.00000000 1.0 0.21621622 -0.00000000 0.00000000 1.0 0.22972973 0.00000000 0.00000000 1.0 0.24324324 0.00000000 0.00000000 1.0 0.25675676 0.00000000 0.00000000 1.0 0.27027027 0.00000000 0.00000000 1.0 0.28378378 -0.00000000 0.00000000 1.0 0.29729730 0.00000000 0.00000000 1.0 0.31081081 0.00000000 0.00000000 1.0 0.32432432 0.00000000 0.00000000 1.0 0.33783784 0.00000000 0.00000000 1.0 0.35135135 0.00000000 0.00000000 1.0 0.36486486 0.00000000 0.00000000 1.0 0.37837838 0.00000000 0.00000000 1.0 0.39189189 -0.00000000 0.00000000 1.0 0.40540541 -0.00000000 0.00000000 1.0 0.41891892 0.00000000 0.00000000 1.0 0.43243243 -0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.45945946 0.00000000 0.00000000 1.0 0.47297297 0.00000000 0.00000000 1.0 0.48648649 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.01470588 0.00000000 1.0 0.50000000 0.02941176 0.00000000 1.0 0.50000000 0.04411765 0.00000000 1.0 0.50000000 0.05882353 0.00000000 1.0 0.50000000 0.07352941 0.00000000 1.0 0.50000000 0.08823529 0.00000000 1.0 0.50000000 0.10294118 0.00000000 1.0 0.50000000 0.11764706 0.00000000 1.0 0.50000000 0.13235294 0.00000000 1.0 0.50000000 0.14705882 0.00000000 1.0 0.50000000 0.16176471 0.00000000 1.0 0.50000000 0.17647059 0.00000000 1.0 0.50000000 0.19117647 0.00000000 1.0 0.50000000 0.20588235 0.00000000 1.0 0.50000000 0.22058824 0.00000000 1.0 0.50000000 0.23529412 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26470588 0.00000000 1.0 0.50000000 0.27941176 0.00000000 1.0 0.50000000 0.29411765 0.00000000 1.0 0.50000000 0.30882353 0.00000000 1.0 0.50000000 0.32352941 0.00000000 1.0 0.50000000 0.33823529 0.00000000 1.0 0.50000000 0.35294118 0.00000000 1.0 0.50000000 0.36764706 0.00000000 1.0 0.50000000 0.38235294 0.00000000 1.0 0.50000000 0.39705882 0.00000000 1.0 0.50000000 0.41176471 0.00000000 1.0 0.50000000 0.42647059 0.00000000 1.0 0.50000000 0.44117647 0.00000000 1.0 0.50000000 0.45588235 0.00000000 1.0 0.50000000 0.47058824 0.00000000 1.0 0.50000000 0.48529412 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48648649 0.50000000 0.00000000 1.0 0.47297297 0.50000000 0.00000000 1.0 0.45945946 0.50000000 0.00000000 1.0 0.44594595 0.50000000 0.00000000 1.0 0.43243243 0.50000000 0.00000000 1.0 0.41891892 0.50000000 0.00000000 1.0 0.40540541 0.50000000 0.00000000 1.0 0.39189189 0.50000000 0.00000000 1.0 0.37837838 0.50000000 0.00000000 1.0 0.36486486 0.50000000 0.00000000 1.0 0.35135135 0.50000000 0.00000000 1.0 0.33783784 0.50000000 0.00000000 1.0 0.32432432 0.50000000 0.00000000 1.0 0.31081081 0.50000000 0.00000000 1.0 0.29729730 0.50000000 0.00000000 1.0 0.28378378 0.50000000 0.00000000 1.0 0.27027027 0.50000000 0.00000000 1.0 0.25675676 0.50000000 0.00000000 1.0 0.24324324 0.50000000 0.00000000 1.0 0.22972973 0.50000000 0.00000000 1.0 0.21621622 0.50000000 0.00000000 1.0 0.20270270 0.50000000 0.00000000 1.0 0.18918919 0.50000000 0.00000000 1.0 0.17567568 0.50000000 0.00000000 1.0 0.16216216 0.50000000 0.00000000 1.0 0.14864865 0.50000000 0.00000000 1.0 0.13513514 0.50000000 0.00000000 1.0 0.12162162 0.50000000 0.00000000 1.0 0.10810811 0.50000000 0.00000000 1.0 0.09459459 0.50000000 0.00000000 1.0 0.08108108 0.50000000 0.00000000 1.0 0.06756757 0.50000000 0.00000000 1.0 0.05405405 0.50000000 0.00000000 1.0 0.04054054 0.50000000 0.00000000 1.0 0.02702703 0.50000000 0.00000000 1.0 0.01351351 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48529412 0.00000000 1.0 0.00000000 0.47058824 0.00000000 1.0 0.00000000 0.45588235 0.00000000 1.0 0.00000000 0.44117647 0.00000000 1.0 0.00000000 0.42647059 0.00000000 1.0 0.00000000 0.41176471 0.00000000 1.0 0.00000000 0.39705882 0.00000000 1.0 0.00000000 0.38235294 0.00000000 1.0 0.00000000 0.36764706 0.00000000 1.0 0.00000000 0.35294118 0.00000000 1.0 0.00000000 0.33823529 0.00000000 1.0 0.00000000 0.32352941 0.00000000 1.0 0.00000000 0.30882353 0.00000000 1.0 0.00000000 0.29411765 0.00000000 1.0 0.00000000 0.27941176 0.00000000 1.0 0.00000000 0.26470588 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23529412 0.00000000 1.0 0.00000000 0.22058824 0.00000000 1.0 0.00000000 0.20588235 0.00000000 1.0 0.00000000 0.19117647 0.00000000 1.0 0.00000000 0.17647059 0.00000000 1.0 0.00000000 0.16176471 0.00000000 1.0 0.00000000 0.14705882 0.00000000 1.0 0.00000000 0.13235294 0.00000000 1.0 0.00000000 0.11764706 0.00000000 1.0 0.00000000 0.10294118 0.00000000 1.0 0.00000000 0.08823529 0.00000000 1.0 0.00000000 0.07352941 0.00000000 1.0 0.00000000 0.05882353 0.00000000 1.0 0.00000000 0.04411765 0.00000000 1.0 0.00000000 0.02941176 0.00000000 1.0 0.00000000 0.01470588 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.03448276 1.0 0.00000000 0.00000000 0.05172414 1.0 0.00000000 0.00000000 0.06896552 1.0 0.00000000 0.00000000 0.08620690 1.0 0.00000000 0.00000000 0.10344828 1.0 0.00000000 0.00000000 0.12068966 1.0 0.00000000 0.00000000 0.13793103 1.0 0.00000000 0.00000000 0.15517241 1.0 0.00000000 0.00000000 0.17241379 1.0 0.00000000 0.00000000 0.18965517 1.0 0.00000000 0.00000000 0.20689655 1.0 0.00000000 0.00000000 0.22413793 1.0 0.00000000 0.00000000 0.24137931 1.0 0.00000000 0.00000000 0.25862069 1.0 0.00000000 0.00000000 0.27586207 1.0 0.00000000 -0.00000000 0.29310345 1.0 0.00000000 0.00000000 0.31034483 1.0 0.00000000 0.00000000 0.32758621 1.0 0.00000000 0.00000000 0.34482759 1.0 0.00000000 0.00000000 0.36206897 1.0 0.00000000 0.00000000 0.37931034 1.0 0.00000000 0.00000000 0.39655172 1.0 0.00000000 0.00000000 0.41379310 1.0 0.00000000 -0.00000000 0.43103448 1.0 0.00000000 0.00000000 0.44827586 1.0 -0.00000000 0.00000000 0.46551724 1.0 0.00000000 0.00000000 0.48275862 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01351351 0.00000000 0.50000000 1.0 0.02702703 0.00000000 0.50000000 1.0 0.04054054 0.00000000 0.50000000 1.0 0.05405405 -0.00000000 0.50000000 1.0 0.06756757 0.00000000 0.50000000 1.0 0.08108108 -0.00000000 0.50000000 1.0 0.09459459 -0.00000000 0.50000000 1.0 0.10810811 0.00000000 0.50000000 1.0 0.12162162 0.00000000 0.50000000 1.0 0.13513514 0.00000000 0.50000000 1.0 0.14864865 -0.00000000 0.50000000 1.0 0.16216216 0.00000000 0.50000000 1.0 0.17567568 0.00000000 0.50000000 1.0 0.18918919 -0.00000000 0.50000000 1.0 0.20270270 -0.00000000 0.50000000 1.0 0.21621622 -0.00000000 0.50000000 1.0 0.22972973 -0.00000000 0.50000000 1.0 0.24324324 -0.00000000 0.50000000 1.0 0.25675676 -0.00000000 0.50000000 1.0 0.27027027 0.00000000 0.50000000 1.0 0.28378378 -0.00000000 0.50000000 1.0 0.29729730 -0.00000000 0.50000000 1.0 0.31081081 -0.00000000 0.50000000 1.0 0.32432432 -0.00000000 0.50000000 1.0 0.33783784 0.00000000 0.50000000 1.0 0.35135135 0.00000000 0.50000000 1.0 0.36486486 -0.00000000 0.50000000 1.0 0.37837838 -0.00000000 0.50000000 1.0 0.39189189 -0.00000000 0.50000000 1.0 0.40540541 -0.00000000 0.50000000 1.0 0.41891892 0.00000000 0.50000000 1.0 0.43243243 -0.00000000 0.50000000 1.0 0.44594595 -0.00000000 0.50000000 1.0 0.45945946 0.00000000 0.50000000 1.0 0.47297297 0.00000000 0.50000000 1.0 0.48648649 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01470588 0.50000000 1.0 0.50000000 0.02941176 0.50000000 1.0 0.50000000 0.04411765 0.50000000 1.0 0.50000000 0.05882353 0.50000000 1.0 0.50000000 0.07352941 0.50000000 1.0 0.50000000 0.08823529 0.50000000 1.0 0.50000000 0.10294118 0.50000000 1.0 0.50000000 0.11764706 0.50000000 1.0 0.50000000 0.13235294 0.50000000 1.0 0.50000000 0.14705882 0.50000000 1.0 0.50000000 0.16176471 0.50000000 1.0 0.50000000 0.17647059 0.50000000 1.0 0.50000000 0.19117647 0.50000000 1.0 0.50000000 0.20588235 0.50000000 1.0 0.50000000 0.22058824 0.50000000 1.0 0.50000000 0.23529412 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26470588 0.50000000 1.0 0.50000000 0.27941176 0.50000000 1.0 0.50000000 0.29411765 0.50000000 1.0 0.50000000 0.30882353 0.50000000 1.0 0.50000000 0.32352941 0.50000000 1.0 0.50000000 0.33823529 0.50000000 1.0 0.50000000 0.35294118 0.50000000 1.0 0.50000000 0.36764706 0.50000000 1.0 0.50000000 0.38235294 0.50000000 1.0 0.50000000 0.39705882 0.50000000 1.0 0.50000000 0.41176471 0.50000000 1.0 0.50000000 0.42647059 0.50000000 1.0 0.50000000 0.44117647 0.50000000 1.0 0.50000000 0.45588235 0.50000000 1.0 0.50000000 0.47058824 0.50000000 1.0 0.50000000 0.48529412 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48648649 0.50000000 0.50000000 1.0 0.47297297 0.50000000 0.50000000 1.0 0.45945946 0.50000000 0.50000000 1.0 0.44594595 0.50000000 0.50000000 1.0 0.43243243 0.50000000 0.50000000 1.0 0.41891892 0.50000000 0.50000000 1.0 0.40540541 0.50000000 0.50000000 1.0 0.39189189 0.50000000 0.50000000 1.0 0.37837838 0.50000000 0.50000000 1.0 0.36486486 0.50000000 0.50000000 1.0 0.35135135 0.50000000 0.50000000 1.0 0.33783784 0.50000000 0.50000000 1.0 0.32432432 0.50000000 0.50000000 1.0 0.31081081 0.50000000 0.50000000 1.0 0.29729730 0.50000000 0.50000000 1.0 0.28378378 0.50000000 0.50000000 1.0 0.27027027 0.50000000 0.50000000 1.0 0.25675676 0.50000000 0.50000000 1.0 0.24324324 0.50000000 0.50000000 1.0 0.22972973 0.50000000 0.50000000 1.0 0.21621622 0.50000000 0.50000000 1.0 0.20270270 0.50000000 0.50000000 1.0 0.18918919 0.50000000 0.50000000 1.0 0.17567568 0.50000000 0.50000000 1.0 0.16216216 0.50000000 0.50000000 1.0 0.14864865 0.50000000 0.50000000 1.0 0.13513514 0.50000000 0.50000000 1.0 0.12162162 0.50000000 0.50000000 1.0 0.10810811 0.50000000 0.50000000 1.0 0.09459459 0.50000000 0.50000000 1.0 0.08108108 0.50000000 0.50000000 1.0 0.06756757 0.50000000 0.50000000 1.0 0.05405405 0.50000000 0.50000000 1.0 0.04054054 0.50000000 0.50000000 1.0 0.02702703 0.50000000 0.50000000 1.0 0.01351351 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48529412 0.50000000 1.0 0.00000000 0.47058824 0.50000000 1.0 0.00000000 0.45588235 0.50000000 1.0 0.00000000 0.44117647 0.50000000 1.0 0.00000000 0.42647059 0.50000000 1.0 0.00000000 0.41176471 0.50000000 1.0 0.00000000 0.39705882 0.50000000 1.0 0.00000000 0.38235294 0.50000000 1.0 0.00000000 0.36764706 0.50000000 1.0 0.00000000 0.35294118 0.50000000 1.0 0.00000000 0.33823529 0.50000000 1.0 0.00000000 0.32352941 0.50000000 1.0 0.00000000 0.30882353 0.50000000 1.0 0.00000000 0.29411765 0.50000000 1.0 0.00000000 0.27941176 0.50000000 1.0 0.00000000 0.26470588 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23529412 0.50000000 1.0 0.00000000 0.22058824 0.50000000 1.0 0.00000000 0.20588235 0.50000000 1.0 0.00000000 0.19117647 0.50000000 1.0 0.00000000 0.17647059 0.50000000 1.0 0.00000000 0.16176471 0.50000000 1.0 0.00000000 0.14705882 0.50000000 1.0 0.00000000 0.13235294 0.50000000 1.0 0.00000000 0.11764706 0.50000000 1.0 0.00000000 0.10294118 0.50000000 1.0 0.00000000 0.08823529 0.50000000 1.0 0.00000000 0.07352941 0.50000000 1.0 0.00000000 0.05882353 0.50000000 1.0 0.00000000 0.04411765 0.50000000 1.0 0.00000000 0.02941176 0.50000000 1.0 0.00000000 0.01470588 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01724138 1.0 0.00000000 0.50000000 0.03448276 1.0 0.00000000 0.50000000 0.05172414 1.0 0.00000000 0.50000000 0.06896552 1.0 0.00000000 0.50000000 0.08620690 1.0 0.00000000 0.50000000 0.10344828 1.0 0.00000000 0.50000000 0.12068966 1.0 0.00000000 0.50000000 0.13793103 1.0 0.00000000 0.50000000 0.15517241 1.0 0.00000000 0.50000000 0.17241379 1.0 0.00000000 0.50000000 0.18965517 1.0 0.00000000 0.50000000 0.20689655 1.0 0.00000000 0.50000000 0.22413793 1.0 0.00000000 0.50000000 0.24137931 1.0 0.00000000 0.50000000 0.25862069 1.0 0.00000000 0.50000000 0.27586207 1.0 0.00000000 0.50000000 0.29310345 1.0 0.00000000 0.50000000 0.31034483 1.0 0.00000000 0.50000000 0.32758621 1.0 0.00000000 0.50000000 0.34482759 1.0 0.00000000 0.50000000 0.36206897 1.0 0.00000000 0.50000000 0.37931034 1.0 0.00000000 0.50000000 0.39655172 1.0 0.00000000 0.50000000 0.41379310 1.0 0.00000000 0.50000000 0.43103448 1.0 0.00000000 0.50000000 0.44827586 1.0 -0.00000000 0.50000000 0.46551724 1.0 0.00000000 0.50000000 0.48275862 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48275862 1.0 0.50000000 -0.00000000 0.46551724 1.0 0.50000000 0.00000000 0.44827586 1.0 0.50000000 -0.00000000 0.43103448 1.0 0.50000000 0.00000000 0.41379310 1.0 0.50000000 -0.00000000 0.39655172 1.0 0.50000000 0.00000000 0.37931034 1.0 0.50000000 -0.00000000 0.36206897 1.0 0.50000000 0.00000000 0.34482759 1.0 0.50000000 -0.00000000 0.32758621 1.0 0.50000000 0.00000000 0.31034483 1.0 0.50000000 -0.00000000 0.29310345 1.0 0.50000000 0.00000000 0.27586207 1.0 0.50000000 -0.00000000 0.25862069 1.0 0.50000000 -0.00000000 0.24137931 1.0 0.50000000 -0.00000000 0.22413793 1.0 0.50000000 0.00000000 0.20689655 1.0 0.50000000 -0.00000000 0.18965517 1.0 0.50000000 0.00000000 0.17241379 1.0 0.50000000 -0.00000000 0.15517241 1.0 0.50000000 0.00000000 0.13793103 1.0 0.50000000 -0.00000000 0.12068966 1.0 0.50000000 -0.00000000 0.10344828 1.0 0.50000000 -0.00000000 0.08620690 1.0 0.50000000 -0.00000000 0.06896552 1.0 0.50000000 0.00000000 0.05172414 1.0 0.50000000 -0.00000000 0.03448276 1.0 0.50000000 -0.00000000 0.01724138 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01724138 1.0 0.50000000 0.50000000 0.03448276 1.0 0.50000000 0.50000000 0.05172414 1.0 0.50000000 0.50000000 0.06896552 1.0 0.50000000 0.50000000 0.08620690 1.0 0.50000000 0.50000000 0.10344828 1.0 0.50000000 0.50000000 0.12068966 1.0 0.50000000 0.50000000 0.13793103 1.0 0.50000000 0.50000000 0.15517241 1.0 0.50000000 0.50000000 0.17241379 1.0 0.50000000 0.50000000 0.18965517 1.0 0.50000000 0.50000000 0.20689655 1.0 0.50000000 0.50000000 0.22413793 1.0 0.50000000 0.50000000 0.24137931 1.0 0.50000000 0.50000000 0.25862069 1.0 0.50000000 0.50000000 0.27586207 1.0 0.50000000 0.50000000 0.29310345 1.0 0.50000000 0.50000000 0.31034483 1.0 0.50000000 0.50000000 0.32758621 1.0 0.50000000 0.50000000 0.34482759 1.0 0.50000000 0.50000000 0.36206897 1.0 0.50000000 0.50000000 0.37931034 1.0 0.50000000 0.50000000 0.39655172 1.0 0.50000000 0.50000000 0.41379310 1.0 0.50000000 0.50000000 0.43103448 1.0 0.50000000 0.50000000 0.44827586 1.0 0.50000000 0.50000000 0.46551724 1.0 0.50000000 0.50000000 0.48275862 1.0 0.50000000 0.50000000 0.50000000 1.0