! Pwscf input file created with pymatgen.py ! Compound: BaAu &control calculation = 'bands' prefix = 'BaAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3180498791600996 celldm(2) = 1.2964773165142267 celldm(3) = 1.6895495751282728 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 424.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.17187500 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20312500 0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 0.00000000 0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35937500 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39062500 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.42187500 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02000000 0.00000000 1.0 0.50000000 0.04000000 0.00000000 1.0 0.50000000 0.06000000 0.00000000 1.0 0.50000000 0.08000000 0.00000000 1.0 0.50000000 0.10000000 0.00000000 1.0 0.50000000 0.12000000 0.00000000 1.0 0.50000000 0.14000000 0.00000000 1.0 0.50000000 0.16000000 0.00000000 1.0 0.50000000 0.18000000 0.00000000 1.0 0.50000000 0.20000000 0.00000000 1.0 0.50000000 0.22000000 0.00000000 1.0 0.50000000 0.24000000 0.00000000 1.0 0.50000000 0.26000000 0.00000000 1.0 0.50000000 0.28000000 0.00000000 1.0 0.50000000 0.30000000 0.00000000 1.0 0.50000000 0.32000000 0.00000000 1.0 0.50000000 0.34000000 0.00000000 1.0 0.50000000 0.36000000 0.00000000 1.0 0.50000000 0.38000000 0.00000000 1.0 0.50000000 0.40000000 0.00000000 1.0 0.50000000 0.42000000 0.00000000 1.0 0.50000000 0.44000000 0.00000000 1.0 0.50000000 0.46000000 0.00000000 1.0 0.50000000 0.48000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48437500 0.50000000 0.00000000 1.0 0.46875000 0.50000000 0.00000000 1.0 0.45312500 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42187500 0.50000000 0.00000000 1.0 0.40625000 0.50000000 0.00000000 1.0 0.39062500 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35937500 0.50000000 0.00000000 1.0 0.34375000 0.50000000 0.00000000 1.0 0.32812500 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.29687500 0.50000000 0.00000000 1.0 0.28125000 0.50000000 0.00000000 1.0 0.26562500 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23437500 0.50000000 0.00000000 1.0 0.21875000 0.50000000 0.00000000 1.0 0.20312500 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17187500 0.50000000 0.00000000 1.0 0.15625000 0.50000000 0.00000000 1.0 0.14062500 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10937500 0.50000000 0.00000000 1.0 0.09375000 0.50000000 0.00000000 1.0 0.07812500 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.04687500 0.50000000 0.00000000 1.0 0.03125000 0.50000000 0.00000000 1.0 0.01562500 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48000000 0.00000000 1.0 0.00000000 0.46000000 0.00000000 1.0 0.00000000 0.44000000 0.00000000 1.0 0.00000000 0.42000000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.38000000 0.00000000 1.0 0.00000000 0.36000000 0.00000000 1.0 0.00000000 0.34000000 0.00000000 1.0 0.00000000 0.32000000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.28000000 0.00000000 1.0 0.00000000 0.26000000 0.00000000 1.0 0.00000000 0.24000000 0.00000000 1.0 0.00000000 0.22000000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.18000000 0.00000000 1.0 0.00000000 0.16000000 0.00000000 1.0 0.00000000 0.14000000 0.00000000 1.0 0.00000000 0.12000000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.08000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 -0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 -0.00000000 0.15789474 1.0 0.00000000 -0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 -0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 -0.00000000 0.28947368 1.0 0.00000000 -0.00000000 0.31578947 1.0 0.00000000 -0.00000000 0.34210526 1.0 0.00000000 -0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 -0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 -0.00000000 0.50000000 1.0 0.03125000 -0.00000000 0.50000000 1.0 0.04687500 -0.00000000 0.50000000 1.0 0.06250000 -0.00000000 0.50000000 1.0 0.07812500 -0.00000000 0.50000000 1.0 0.09375000 0.00000000 0.50000000 1.0 0.10937500 0.00000000 0.50000000 1.0 0.12500000 -0.00000000 0.50000000 1.0 0.14062500 -0.00000000 0.50000000 1.0 0.15625000 -0.00000000 0.50000000 1.0 0.17187500 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.20312500 0.00000000 0.50000000 1.0 0.21875000 0.00000000 0.50000000 1.0 0.23437500 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26562500 -0.00000000 0.50000000 1.0 0.28125000 0.00000000 0.50000000 1.0 0.29687500 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.32812500 0.00000000 0.50000000 1.0 0.34375000 0.00000000 0.50000000 1.0 0.35937500 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39062500 0.00000000 0.50000000 1.0 0.40625000 0.00000000 0.50000000 1.0 0.42187500 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45312500 0.00000000 0.50000000 1.0 0.46875000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02000000 0.50000000 1.0 0.50000000 0.04000000 0.50000000 1.0 0.50000000 0.06000000 0.50000000 1.0 0.50000000 0.08000000 0.50000000 1.0 0.50000000 0.10000000 0.50000000 1.0 0.50000000 0.12000000 0.50000000 1.0 0.50000000 0.14000000 0.50000000 1.0 0.50000000 0.16000000 0.50000000 1.0 0.50000000 0.18000000 0.50000000 1.0 0.50000000 0.20000000 0.50000000 1.0 0.50000000 0.22000000 0.50000000 1.0 0.50000000 0.24000000 0.50000000 1.0 0.50000000 0.26000000 0.50000000 1.0 0.50000000 0.28000000 0.50000000 1.0 0.50000000 0.30000000 0.50000000 1.0 0.50000000 0.32000000 0.50000000 1.0 0.50000000 0.34000000 0.50000000 1.0 0.50000000 0.36000000 0.50000000 1.0 0.50000000 0.38000000 0.50000000 1.0 0.50000000 0.40000000 0.50000000 1.0 0.50000000 0.42000000 0.50000000 1.0 0.50000000 0.44000000 0.50000000 1.0 0.50000000 0.46000000 0.50000000 1.0 0.50000000 0.48000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48437500 0.50000000 0.50000000 1.0 0.46875000 0.50000000 0.50000000 1.0 0.45312500 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.42187500 0.50000000 0.50000000 1.0 0.40625000 0.50000000 0.50000000 1.0 0.39062500 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.35937500 0.50000000 0.50000000 1.0 0.34375000 0.50000000 0.50000000 1.0 0.32812500 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.29687500 0.50000000 0.50000000 1.0 0.28125000 0.50000000 0.50000000 1.0 0.26562500 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23437500 0.50000000 0.50000000 1.0 0.21875000 0.50000000 0.50000000 1.0 0.20312500 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.17187500 0.50000000 0.50000000 1.0 0.15625000 0.50000000 0.50000000 1.0 0.14062500 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.10937500 0.50000000 0.50000000 1.0 0.09375000 0.50000000 0.50000000 1.0 0.07812500 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.04687500 0.50000000 0.50000000 1.0 0.03125000 0.50000000 0.50000000 1.0 0.01562500 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48000000 0.50000000 1.0 0.00000000 0.46000000 0.50000000 1.0 0.00000000 0.44000000 0.50000000 1.0 0.00000000 0.42000000 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.38000000 0.50000000 1.0 0.00000000 0.36000000 0.50000000 1.0 0.00000000 0.34000000 0.50000000 1.0 0.00000000 0.32000000 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.28000000 0.50000000 1.0 0.00000000 0.26000000 0.50000000 1.0 0.00000000 0.24000000 0.50000000 1.0 0.00000000 0.22000000 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.18000000 0.50000000 1.0 0.00000000 0.16000000 0.50000000 1.0 0.00000000 0.14000000 0.50000000 1.0 0.00000000 0.12000000 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.08000000 0.50000000 1.0 0.00000000 0.06000000 0.50000000 1.0 0.00000000 0.04000000 0.50000000 1.0 0.00000000 0.02000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47368421 1.0 0.50000000 0.00000000 0.44736842 1.0 0.50000000 0.00000000 0.42105263 1.0 0.50000000 0.00000000 0.39473684 1.0 0.50000000 0.00000000 0.36842105 1.0 0.50000000 0.00000000 0.34210526 1.0 0.50000000 -0.00000000 0.31578947 1.0 0.50000000 -0.00000000 0.28947368 1.0 0.50000000 0.00000000 0.26315789 1.0 0.50000000 0.00000000 0.23684211 1.0 0.50000000 0.00000000 0.21052632 1.0 0.50000000 0.00000000 0.18421053 1.0 0.50000000 0.00000000 0.15789474 1.0 0.50000000 0.00000000 0.13157895 1.0 0.50000000 0.00000000 0.10526316 1.0 0.50000000 0.00000000 0.07894737 1.0 0.50000000 0.00000000 0.05263158 1.0 0.50000000 0.00000000 0.02631579 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0