! Pwscf input file created with ciftopw.py ! Compound: Si2Mo3 &control calculation = 'bands' prefix = 'Si2Mo3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.2547530537400000 celldm(2) = 1.0000000000000000 celldm(3) = 0.5165631469979296 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-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 219 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02941176 0.00000000 1.0 0.00000000 0.05882353 0.00000000 1.0 0.00000000 0.08823529 0.00000000 1.0 0.00000000 0.11764706 0.00000000 1.0 0.00000000 0.14705882 0.00000000 1.0 0.00000000 0.17647059 0.00000000 1.0 0.00000000 0.20588235 0.00000000 1.0 0.00000000 0.23529412 0.00000000 1.0 0.00000000 0.26470588 0.00000000 1.0 0.00000000 0.29411765 0.00000000 1.0 0.00000000 0.32352941 0.00000000 1.0 0.00000000 0.35294118 0.00000000 1.0 0.00000000 0.38235294 0.00000000 1.0 0.00000000 0.41176471 0.00000000 1.0 0.00000000 0.44117647 0.00000000 1.0 0.00000000 0.47058824 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02941176 0.50000000 0.00000000 1.0 0.05882353 0.50000000 0.00000000 1.0 0.08823529 0.50000000 0.00000000 1.0 0.11764706 0.50000000 0.00000000 1.0 0.14705882 0.50000000 0.00000000 1.0 0.17647059 0.50000000 0.00000000 1.0 0.20588235 0.50000000 0.00000000 1.0 0.23529412 0.50000000 0.00000000 1.0 0.26470588 0.50000000 0.00000000 1.0 0.29411765 0.50000000 0.00000000 1.0 0.32352941 0.50000000 0.00000000 1.0 0.35294118 0.50000000 0.00000000 1.0 0.38235294 0.50000000 0.00000000 1.0 0.41176471 0.50000000 0.00000000 1.0 0.44117647 0.50000000 0.00000000 1.0 0.47058824 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47826087 0.47826087 0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.28260870 0.28260870 0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.23913043 0.23913043 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04687500 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 -0.00000000 0.07812500 1.0 0.00000000 0.00000000 0.09375000 1.0 -0.00000000 0.00000000 0.10937500 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14062500 1.0 0.00000000 -0.00000000 0.15625000 1.0 0.00000000 -0.00000000 0.17187500 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20312500 1.0 -0.00000000 0.00000000 0.21875000 1.0 -0.00000000 -0.00000000 0.23437500 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26562500 1.0 0.00000000 0.00000000 0.28125000 1.0 -0.00000000 -0.00000000 0.29687500 1.0 0.00000000 -0.00000000 0.31250000 1.0 -0.00000000 0.00000000 0.32812500 1.0 0.00000000 -0.00000000 0.34375000 1.0 -0.00000000 -0.00000000 0.35937500 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39062500 1.0 0.00000000 0.00000000 0.40625000 1.0 -0.00000000 -0.00000000 0.42187500 1.0 -0.00000000 0.00000000 0.43750000 1.0 -0.00000000 -0.00000000 0.45312500 1.0 -0.00000000 -0.00000000 0.46875000 1.0 -0.00000000 -0.00000000 0.48437500 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02941176 0.50000000 1.0 0.00000000 0.05882353 0.50000000 1.0 0.00000000 0.08823529 0.50000000 1.0 0.00000000 0.11764706 0.50000000 1.0 0.00000000 0.14705882 0.50000000 1.0 0.00000000 0.17647059 0.50000000 1.0 0.00000000 0.20588235 0.50000000 1.0 0.00000000 0.23529412 0.50000000 1.0 0.00000000 0.26470588 0.50000000 1.0 0.00000000 0.29411765 0.50000000 1.0 0.00000000 0.32352941 0.50000000 1.0 0.00000000 0.35294118 0.50000000 1.0 0.00000000 0.38235294 0.50000000 1.0 0.00000000 0.41176471 0.50000000 1.0 0.00000000 0.44117647 0.50000000 1.0 0.00000000 0.47058824 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02941176 0.50000000 0.50000000 1.0 0.05882353 0.50000000 0.50000000 1.0 0.08823529 0.50000000 0.50000000 1.0 0.11764706 0.50000000 0.50000000 1.0 0.14705882 0.50000000 0.50000000 1.0 0.17647059 0.50000000 0.50000000 1.0 0.20588235 0.50000000 0.50000000 1.0 0.23529412 0.50000000 0.50000000 1.0 0.26470588 0.50000000 0.50000000 1.0 0.29411765 0.50000000 0.50000000 1.0 0.32352941 0.50000000 0.50000000 1.0 0.35294118 0.50000000 0.50000000 1.0 0.38235294 0.50000000 0.50000000 1.0 0.41176471 0.50000000 0.50000000 1.0 0.44117647 0.50000000 0.50000000 1.0 0.47058824 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47826087 0.47826087 0.50000000 1.0 0.45652174 0.45652174 0.50000000 1.0 0.43478261 0.43478261 0.50000000 1.0 0.41304348 0.41304348 0.50000000 1.0 0.39130435 0.39130435 0.50000000 1.0 0.36956522 0.36956522 0.50000000 1.0 0.34782609 0.34782609 0.50000000 1.0 0.32608696 0.32608696 0.50000000 1.0 0.30434783 0.30434783 0.50000000 1.0 0.28260870 0.28260870 0.50000000 1.0 0.26086957 0.26086957 0.50000000 1.0 0.23913043 0.23913043 0.50000000 1.0 0.21739130 0.21739130 0.50000000 1.0 0.19565217 0.19565217 0.50000000 1.0 0.17391304 0.17391304 0.50000000 1.0 0.15217391 0.15217391 0.50000000 1.0 0.13043478 0.13043478 0.50000000 1.0 0.10869565 0.10869565 0.50000000 1.0 0.08695652 0.08695652 0.50000000 1.0 0.06521739 0.06521739 0.50000000 1.0 0.04347826 0.04347826 0.50000000 1.0 0.02173913 0.02173913 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01562500 1.0 0.00000000 0.50000000 0.03125000 1.0 0.00000000 0.50000000 0.04687500 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.07812500 1.0 0.00000000 0.50000000 0.09375000 1.0 -0.00000000 0.50000000 0.10937500 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.14062500 1.0 0.00000000 0.50000000 0.15625000 1.0 0.00000000 0.50000000 0.17187500 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.20312500 1.0 -0.00000000 0.50000000 0.21875000 1.0 -0.00000000 0.50000000 0.23437500 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26562500 1.0 0.00000000 0.50000000 0.28125000 1.0 -0.00000000 0.50000000 0.29687500 1.0 0.00000000 0.50000000 0.31250000 1.0 -0.00000000 0.50000000 0.32812500 1.0 0.00000000 0.50000000 0.34375000 1.0 -0.00000000 0.50000000 0.35937500 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39062500 1.0 0.00000000 0.50000000 0.40625000 1.0 -0.00000000 0.50000000 0.42187500 1.0 -0.00000000 0.50000000 0.43750000 1.0 -0.00000000 0.50000000 0.45312500 1.0 -0.00000000 0.50000000 0.46875000 1.0 -0.00000000 0.50000000 0.48437500 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01562500 1.0 0.50000000 0.50000000 0.03125000 1.0 0.50000000 0.50000000 0.04687500 1.0 0.50000000 0.50000000 0.06250000 1.0 0.50000000 0.50000000 0.07812500 1.0 0.50000000 0.50000000 0.09375000 1.0 0.50000000 0.50000000 0.10937500 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.14062500 1.0 0.50000000 0.50000000 0.15625000 1.0 0.50000000 0.50000000 0.17187500 1.0 0.50000000 0.50000000 0.18750000 1.0 0.50000000 0.50000000 0.20312500 1.0 0.50000000 0.50000000 0.21875000 1.0 0.50000000 0.50000000 0.23437500 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26562500 1.0 0.50000000 0.50000000 0.28125000 1.0 0.50000000 0.50000000 0.29687500 1.0 0.50000000 0.50000000 0.31250000 1.0 0.50000000 0.50000000 0.32812500 1.0 0.50000000 0.50000000 0.34375000 1.0 0.50000000 0.50000000 0.35937500 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.39062500 1.0 0.50000000 0.50000000 0.40625000 1.0 0.50000000 0.50000000 0.42187500 1.0 0.50000000 0.50000000 0.43750000 1.0 0.50000000 0.50000000 0.45312500 1.0 0.50000000 0.50000000 0.46875000 1.0 0.50000000 0.50000000 0.48437500 1.0 0.50000000 0.50000000 0.50000000 1.0