! Pwscf input file created with ciftopw.py ! Compound: SiNi3 &control calculation = 'bands' prefix = 'SiNi3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2203080521499992 celldm(2) = 1.2643678160919540 celldm(3) = 1.4942528735632186 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 236.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 376 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 0.01724138 0.00000000 1.0 0.50000000 0.03448276 0.00000000 1.0 0.50000000 0.05172414 0.00000000 1.0 0.50000000 0.06896552 0.00000000 1.0 0.50000000 0.08620690 0.00000000 1.0 0.50000000 0.10344828 0.00000000 1.0 0.50000000 0.12068966 0.00000000 1.0 0.50000000 0.13793103 0.00000000 1.0 0.50000000 0.15517241 0.00000000 1.0 0.50000000 0.17241379 0.00000000 1.0 0.50000000 0.18965517 0.00000000 1.0 0.50000000 0.20689655 0.00000000 1.0 0.50000000 0.22413793 0.00000000 1.0 0.50000000 0.24137931 0.00000000 1.0 0.50000000 0.25862069 0.00000000 1.0 0.50000000 0.27586207 0.00000000 1.0 0.50000000 0.29310345 0.00000000 1.0 0.50000000 0.31034483 0.00000000 1.0 0.50000000 0.32758621 0.00000000 1.0 0.50000000 0.34482759 0.00000000 1.0 0.50000000 0.36206897 0.00000000 1.0 0.50000000 0.37931034 0.00000000 1.0 0.50000000 0.39655172 0.00000000 1.0 0.50000000 0.41379310 0.00000000 1.0 0.50000000 0.43103448 0.00000000 1.0 0.50000000 0.44827586 0.00000000 1.0 0.50000000 0.46551724 0.00000000 1.0 0.50000000 0.48275862 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 0.48275862 0.00000000 1.0 0.00000000 0.46551724 0.00000000 1.0 0.00000000 0.44827586 0.00000000 1.0 0.00000000 0.43103448 0.00000000 1.0 0.00000000 0.41379310 0.00000000 1.0 0.00000000 0.39655172 0.00000000 1.0 0.00000000 0.37931034 0.00000000 1.0 0.00000000 0.36206897 0.00000000 1.0 0.00000000 0.34482759 0.00000000 1.0 0.00000000 0.32758621 0.00000000 1.0 0.00000000 0.31034483 0.00000000 1.0 0.00000000 0.29310345 0.00000000 1.0 0.00000000 0.27586207 0.00000000 1.0 0.00000000 0.25862069 0.00000000 1.0 0.00000000 0.24137931 0.00000000 1.0 0.00000000 0.22413793 0.00000000 1.0 0.00000000 0.20689655 0.00000000 1.0 0.00000000 0.18965517 0.00000000 1.0 0.00000000 0.17241379 0.00000000 1.0 0.00000000 0.15517241 0.00000000 1.0 0.00000000 0.13793103 0.00000000 1.0 0.00000000 0.12068966 0.00000000 1.0 0.00000000 0.10344828 0.00000000 1.0 0.00000000 0.08620690 0.00000000 1.0 0.00000000 0.06896552 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.08000000 1.0 -0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12000000 1.0 -0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.18000000 1.0 -0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.24000000 1.0 -0.00000000 0.00000000 0.26000000 1.0 -0.00000000 0.00000000 0.28000000 1.0 -0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.36000000 1.0 -0.00000000 0.00000000 0.38000000 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.48000000 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 0.01724138 0.50000000 1.0 0.50000000 0.03448276 0.50000000 1.0 0.50000000 0.05172414 0.50000000 1.0 0.50000000 0.06896552 0.50000000 1.0 0.50000000 0.08620690 0.50000000 1.0 0.50000000 0.10344828 0.50000000 1.0 0.50000000 0.12068966 0.50000000 1.0 0.50000000 0.13793103 0.50000000 1.0 0.50000000 0.15517241 0.50000000 1.0 0.50000000 0.17241379 0.50000000 1.0 0.50000000 0.18965517 0.50000000 1.0 0.50000000 0.20689655 0.50000000 1.0 0.50000000 0.22413793 0.50000000 1.0 0.50000000 0.24137931 0.50000000 1.0 0.50000000 0.25862069 0.50000000 1.0 0.50000000 0.27586207 0.50000000 1.0 0.50000000 0.29310345 0.50000000 1.0 0.50000000 0.31034483 0.50000000 1.0 0.50000000 0.32758621 0.50000000 1.0 0.50000000 0.34482759 0.50000000 1.0 0.50000000 0.36206897 0.50000000 1.0 0.50000000 0.37931034 0.50000000 1.0 0.50000000 0.39655172 0.50000000 1.0 0.50000000 0.41379310 0.50000000 1.0 0.50000000 0.43103448 0.50000000 1.0 0.50000000 0.44827586 0.50000000 1.0 0.50000000 0.46551724 0.50000000 1.0 0.50000000 0.48275862 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 0.48275862 0.50000000 1.0 0.00000000 0.46551724 0.50000000 1.0 0.00000000 0.44827586 0.50000000 1.0 0.00000000 0.43103448 0.50000000 1.0 0.00000000 0.41379310 0.50000000 1.0 0.00000000 0.39655172 0.50000000 1.0 0.00000000 0.37931034 0.50000000 1.0 0.00000000 0.36206897 0.50000000 1.0 0.00000000 0.34482759 0.50000000 1.0 0.00000000 0.32758621 0.50000000 1.0 0.00000000 0.31034483 0.50000000 1.0 0.00000000 0.29310345 0.50000000 1.0 0.00000000 0.27586207 0.50000000 1.0 0.00000000 0.25862069 0.50000000 1.0 0.00000000 0.24137931 0.50000000 1.0 0.00000000 0.22413793 0.50000000 1.0 0.00000000 0.20689655 0.50000000 1.0 0.00000000 0.18965517 0.50000000 1.0 0.00000000 0.17241379 0.50000000 1.0 0.00000000 0.15517241 0.50000000 1.0 0.00000000 0.13793103 0.50000000 1.0 0.00000000 0.12068966 0.50000000 1.0 0.00000000 0.10344828 0.50000000 1.0 0.00000000 0.08620690 0.50000000 1.0 0.00000000 0.06896552 0.50000000 1.0 0.00000000 0.05172414 0.50000000 1.0 0.00000000 0.03448276 0.50000000 1.0 0.00000000 0.01724138 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02000000 1.0 0.00000000 0.50000000 0.04000000 1.0 0.00000000 0.50000000 0.06000000 1.0 0.00000000 0.50000000 0.08000000 1.0 -0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.12000000 1.0 -0.00000000 0.50000000 0.14000000 1.0 0.00000000 0.50000000 0.16000000 1.0 0.00000000 0.50000000 0.18000000 1.0 -0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.22000000 1.0 0.00000000 0.50000000 0.24000000 1.0 -0.00000000 0.50000000 0.26000000 1.0 -0.00000000 0.50000000 0.28000000 1.0 -0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.32000000 1.0 0.00000000 0.50000000 0.34000000 1.0 0.00000000 0.50000000 0.36000000 1.0 -0.00000000 0.50000000 0.38000000 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.42000000 1.0 0.00000000 0.50000000 0.44000000 1.0 0.00000000 0.50000000 0.46000000 1.0 0.00000000 0.50000000 0.48000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48000000 1.0 0.50000000 -0.00000000 0.46000000 1.0 0.50000000 0.00000000 0.44000000 1.0 0.50000000 -0.00000000 0.42000000 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.38000000 1.0 0.50000000 0.00000000 0.36000000 1.0 0.50000000 0.00000000 0.34000000 1.0 0.50000000 0.00000000 0.32000000 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.28000000 1.0 0.50000000 -0.00000000 0.26000000 1.0 0.50000000 -0.00000000 0.24000000 1.0 0.50000000 -0.00000000 0.22000000 1.0 0.50000000 -0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.18000000 1.0 0.50000000 -0.00000000 0.16000000 1.0 0.50000000 0.00000000 0.14000000 1.0 0.50000000 -0.00000000 0.12000000 1.0 0.50000000 -0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.08000000 1.0 0.50000000 -0.00000000 0.06000000 1.0 0.50000000 -0.00000000 0.04000000 1.0 0.50000000 -0.00000000 0.02000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02000000 1.0 0.50000000 0.50000000 0.04000000 1.0 0.50000000 0.50000000 0.06000000 1.0 0.50000000 0.50000000 0.08000000 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.12000000 1.0 0.50000000 0.50000000 0.14000000 1.0 0.50000000 0.50000000 0.16000000 1.0 0.50000000 0.50000000 0.18000000 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.22000000 1.0 0.50000000 0.50000000 0.24000000 1.0 0.50000000 0.50000000 0.26000000 1.0 0.50000000 0.50000000 0.28000000 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.32000000 1.0 0.50000000 0.50000000 0.34000000 1.0 0.50000000 0.50000000 0.36000000 1.0 0.50000000 0.50000000 0.38000000 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.42000000 1.0 0.50000000 0.50000000 0.44000000 1.0 0.50000000 0.50000000 0.46000000 1.0 0.50000000 0.50000000 0.48000000 1.0 0.50000000 0.50000000 0.50000000 1.0