! Pwscf input file created with ciftopw.py ! Compound: Rb3Au7 &control calculation = 'bands' prefix = 'Rb3Au7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5878962756224553 celldm(2) = 1.0000000000000002 celldm(3) = 1.0094006423031583 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6983456551568243 nat = 10 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Rb 85.4678 Rb.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 290 0.00000000 0.00000000 0.00000000 1.0 0.00865895 0.00865895 0.00000000 1.0 0.01731789 0.01731789 0.00000000 1.0 0.02597684 0.02597684 0.00000000 1.0 0.03463578 0.03463578 0.00000000 1.0 0.04329473 0.04329473 0.00000000 1.0 0.05195367 0.05195367 0.00000000 1.0 0.06061262 0.06061262 0.00000000 1.0 0.06927156 0.06927156 0.00000000 1.0 0.07793051 0.07793051 0.00000000 1.0 0.08658945 0.08658945 0.00000000 1.0 0.09524840 0.09524840 0.00000000 1.0 0.10390735 0.10390735 0.00000000 1.0 0.11256629 0.11256629 0.00000000 1.0 0.12122524 0.12122524 0.00000000 1.0 0.12988418 0.12988418 0.00000000 1.0 0.13854313 0.13854313 0.00000000 1.0 0.14720207 0.14720207 0.00000000 1.0 0.15586102 0.15586102 0.00000000 1.0 0.16451996 0.16451996 0.00000000 1.0 0.17317891 0.17317891 0.00000000 1.0 0.18183785 0.18183785 0.00000000 1.0 0.19049680 0.19049680 0.00000000 1.0 0.19915574 0.19915574 0.00000000 1.0 0.20781469 0.20781469 0.00000000 1.0 0.21647364 0.21647364 0.00000000 1.0 0.22513258 0.22513258 0.00000000 1.0 0.23379153 0.23379153 0.00000000 1.0 0.24245047 0.24245047 0.00000000 1.0 0.25110942 0.25110942 0.00000000 1.0 0.25976836 0.25976836 0.00000000 1.0 0.26842731 0.26842731 0.00000000 1.0 0.27708625 0.27708625 0.00000000 1.0 0.28574520 0.28574520 0.00000000 1.0 0.29440414 0.29440414 0.00000000 1.0 0.29440414 0.29440414 0.00000000 1.0 0.27175767 0.31021921 0.00000000 1.0 0.24911120 0.32603428 0.00000000 1.0 0.22646473 0.34184934 0.00000000 1.0 0.20381825 0.35766441 0.00000000 1.0 0.18117178 0.37347947 0.00000000 1.0 0.15852531 0.38929454 0.00000000 1.0 0.13587884 0.40510961 0.00000000 1.0 0.11323236 0.42092467 0.00000000 1.0 0.09058589 0.43673974 0.00000000 1.0 0.06793942 0.45255480 0.00000000 1.0 0.04529295 0.46836987 0.00000000 1.0 0.02264647 0.48418493 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02272727 1.0 -0.00000000 0.50000000 0.04545455 1.0 -0.00000000 0.50000000 0.06818182 1.0 -0.00000000 0.50000000 0.09090909 1.0 -0.00000000 0.50000000 0.11363636 1.0 -0.00000000 0.50000000 0.13636364 1.0 -0.00000000 0.50000000 0.15909091 1.0 -0.00000000 0.50000000 0.18181818 1.0 -0.00000000 0.50000000 0.20454545 1.0 -0.00000000 0.50000000 0.22727273 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27272727 1.0 -0.00000000 0.50000000 0.29545455 1.0 -0.00000000 0.50000000 0.31818182 1.0 -0.00000000 0.50000000 0.34090909 1.0 -0.00000000 0.50000000 0.36363636 1.0 -0.00000000 0.50000000 0.38636364 1.0 -0.00000000 0.50000000 0.40909091 1.0 -0.00000000 0.50000000 0.43181818 1.0 -0.00000000 0.50000000 0.45454545 1.0 -0.00000000 0.50000000 0.47727273 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02264647 0.48418493 0.50000000 1.0 0.04529295 0.46836987 0.50000000 1.0 0.06793942 0.45255480 0.50000000 1.0 0.09058589 0.43673974 0.50000000 1.0 0.11323236 0.42092467 0.50000000 1.0 0.13587884 0.40510961 0.50000000 1.0 0.15852531 0.38929454 0.50000000 1.0 0.18117178 0.37347947 0.50000000 1.0 0.20381825 0.35766441 0.50000000 1.0 0.22646473 0.34184934 0.50000000 1.0 0.24911120 0.32603428 0.50000000 1.0 0.27175767 0.31021921 0.50000000 1.0 0.29440414 0.29440414 0.50000000 1.0 0.29440414 0.29440414 0.50000000 1.0 0.28574520 0.28574520 0.50000000 1.0 0.27708625 0.27708625 0.50000000 1.0 0.26842731 0.26842731 0.50000000 1.0 0.25976836 0.25976836 0.50000000 1.0 0.25110942 0.25110942 0.50000000 1.0 0.24245047 0.24245047 0.50000000 1.0 0.23379153 0.23379153 0.50000000 1.0 0.22513258 0.22513258 0.50000000 1.0 0.21647364 0.21647364 0.50000000 1.0 0.20781469 0.20781469 0.50000000 1.0 0.19915574 0.19915574 0.50000000 1.0 0.19049680 0.19049680 0.50000000 1.0 0.18183785 0.18183785 0.50000000 1.0 0.17317891 0.17317891 0.50000000 1.0 0.16451996 0.16451996 0.50000000 1.0 0.15586102 0.15586102 0.50000000 1.0 0.14720207 0.14720207 0.50000000 1.0 0.13854313 0.13854313 0.50000000 1.0 0.12988418 0.12988418 0.50000000 1.0 0.12122524 0.12122524 0.50000000 1.0 0.11256629 0.11256629 0.50000000 1.0 0.10390735 0.10390735 0.50000000 1.0 0.09524840 0.09524840 0.50000000 1.0 0.08658945 0.08658945 0.50000000 1.0 0.07793051 0.07793051 0.50000000 1.0 0.06927156 0.06927156 0.50000000 1.0 0.06061262 0.06061262 0.50000000 1.0 0.05195367 0.05195367 0.50000000 1.0 0.04329473 0.04329473 0.50000000 1.0 0.03463578 0.03463578 0.50000000 1.0 0.02597684 0.02597684 0.50000000 1.0 0.01731789 0.01731789 0.50000000 1.0 0.00865895 0.00865895 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.45454545 1.0 -0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.40909091 1.0 -0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.31818182 1.0 -0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.22727273 1.0 -0.00000000 0.00000000 0.20454545 1.0 -0.00000000 0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.13636364 1.0 -0.00000000 0.00000000 0.11363636 1.0 -0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.06818182 1.0 -0.00000000 0.00000000 0.04545455 1.0 0.00000000 -0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02083333 0.02083333 0.00000000 1.0 -0.04166667 0.04166667 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.08333333 0.08333333 0.00000000 1.0 -0.10416667 0.10416667 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14583333 0.14583333 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20833333 0.20833333 0.00000000 1.0 -0.22916667 0.22916667 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27083333 0.27083333 0.00000000 1.0 -0.29166667 0.29166667 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.35416667 0.35416667 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39583333 0.39583333 0.00000000 1.0 -0.41666667 0.41666667 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45833333 0.45833333 0.00000000 1.0 -0.47916667 0.47916667 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49143351 0.50856649 0.00000000 1.0 -0.48286701 0.51713299 0.00000000 1.0 -0.47430052 0.52569948 0.00000000 1.0 -0.46573402 0.53426598 0.00000000 1.0 -0.45716753 0.54283247 0.00000000 1.0 -0.44860104 0.55139896 0.00000000 1.0 -0.44003454 0.55996546 0.00000000 1.0 -0.43146805 0.56853195 0.00000000 1.0 -0.42290155 0.57709845 0.00000000 1.0 -0.41433506 0.58566494 0.00000000 1.0 -0.40576857 0.59423143 0.00000000 1.0 -0.39720207 0.60279793 0.00000000 1.0 -0.38863558 0.61136442 0.00000000 1.0 -0.38006908 0.61993092 0.00000000 1.0 -0.37150259 0.62849741 0.00000000 1.0 -0.36293610 0.63706390 0.00000000 1.0 -0.35436960 0.64563040 0.00000000 1.0 -0.34580311 0.65419689 0.00000000 1.0 -0.33723661 0.66276339 0.00000000 1.0 -0.32867012 0.67132988 0.00000000 1.0 -0.32010363 0.67989637 0.00000000 1.0 -0.31153713 0.68846287 0.00000000 1.0 -0.30297064 0.69702936 0.00000000 1.0 -0.29440414 0.70559586 0.00000000 1.0 -0.29440414 0.70559586 0.00000000 1.0 -0.29440414 0.70559586 0.02272727 1.0 -0.29440414 0.70559586 0.04545455 1.0 -0.29440414 0.70559586 0.06818182 1.0 -0.29440414 0.70559586 0.09090909 1.0 -0.29440414 0.70559586 0.11363636 1.0 -0.29440414 0.70559586 0.13636364 1.0 -0.29440414 0.70559586 0.15909091 1.0 -0.29440414 0.70559586 0.18181818 1.0 -0.29440414 0.70559586 0.20454545 1.0 -0.29440414 0.70559586 0.22727273 1.0 -0.29440414 0.70559586 0.25000000 1.0 -0.29440414 0.70559586 0.27272727 1.0 -0.29440414 0.70559586 0.29545455 1.0 -0.29440414 0.70559586 0.31818182 1.0 -0.29440414 0.70559586 0.34090909 1.0 -0.29440414 0.70559586 0.36363636 1.0 -0.29440414 0.70559586 0.38636364 1.0 -0.29440414 0.70559586 0.40909091 1.0 -0.29440414 0.70559586 0.43181818 1.0 -0.29440414 0.70559586 0.45454545 1.0 -0.29440414 0.70559586 0.47727273 1.0 -0.29440414 0.70559586 0.50000000 1.0 -0.29440414 0.70559586 0.50000000 1.0 -0.30297064 0.69702936 0.50000000 1.0 -0.31153713 0.68846287 0.50000000 1.0 -0.32010363 0.67989637 0.50000000 1.0 -0.32867012 0.67132988 0.50000000 1.0 -0.33723661 0.66276339 0.50000000 1.0 -0.34580311 0.65419689 0.50000000 1.0 -0.35436960 0.64563040 0.50000000 1.0 -0.36293610 0.63706390 0.50000000 1.0 -0.37150259 0.62849741 0.50000000 1.0 -0.38006908 0.61993092 0.50000000 1.0 -0.38863558 0.61136442 0.50000000 1.0 -0.39720207 0.60279793 0.50000000 1.0 -0.40576857 0.59423143 0.50000000 1.0 -0.41433506 0.58566494 0.50000000 1.0 -0.42290155 0.57709845 0.50000000 1.0 -0.43146805 0.56853195 0.50000000 1.0 -0.44003454 0.55996546 0.50000000 1.0 -0.44860104 0.55139896 0.50000000 1.0 -0.45716753 0.54283247 0.50000000 1.0 -0.46573402 0.53426598 0.50000000 1.0 -0.47430052 0.52569948 0.50000000 1.0 -0.48286701 0.51713299 0.50000000 1.0 -0.49143351 0.50856649 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47727273 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.43181818 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.38636364 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.34090909 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.29545455 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.20454545 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.15909091 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.11363636 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.06818182 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.02272727 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02083333 0.02083333 0.50000000 1.0 -0.04166667 0.04166667 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.10416667 0.10416667 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14583333 0.14583333 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20833333 0.20833333 0.50000000 1.0 -0.22916667 0.22916667 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27083333 0.27083333 0.50000000 1.0 -0.29166667 0.29166667 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35416667 0.35416667 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39583333 0.39583333 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45833333 0.45833333 0.50000000 1.0 -0.47916667 0.47916667 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0