! Pwscf input file created with ciftopw.py ! Compound: Y3Sb4Au3 &control calculation = 'bands' prefix = 'Y3Sb4Au3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.0676548969515736 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 20 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 424.00000000 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 Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 156 0.00000000 0.00000000 0.00000000 1.0 0.01562500 -0.01562500 0.01562500 1.0 0.03125000 -0.03125000 0.03125000 1.0 0.04687500 -0.04687500 0.04687500 1.0 0.06250000 -0.06250000 0.06250000 1.0 0.07812500 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0.48437500 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 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47826087 1.0 -0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.43478261 1.0 -0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.39130435 1.0 -0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.34782609 1.0 -0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.30434783 1.0 -0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.26086957 1.0 -0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.15217391 1.0 -0.00000000 0.00000000 0.13043478 1.0 0.00000000 -0.00000000 0.10869565 1.0 -0.00000000 0.00000000 0.08695652 1.0 -0.00000000 0.00000000 0.06521739 1.0 -0.00000000 0.00000000 0.04347826 1.0 -0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00892857 0.00892857 1.0 0.01785714 0.01785714 0.01785714 1.0 0.02678571 0.02678571 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0.50000000 -0.50000000 0.50000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.01562500 0.01562500 0.48437500 1.0 -0.00000000 0.00000000 0.50000000 1.0