! Pwscf input file created with ciftopw.py ! Compound: KBeH3 &control calculation = 'bands' prefix = 'KBeH3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5108449234169008 celldm(2) = 1.2737994642311357 celldm(3) = 1.6087988349724021 celldm(4) = 0.2998734100635030 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 214 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 0.00000000 0.02205048 0.50835135 1.0 0.00000000 0.04410095 0.51670270 1.0 0.00000000 0.06615143 0.52505405 1.0 0.00000000 0.08820190 0.53340539 1.0 0.00000000 0.11025238 0.54175674 1.0 0.00000000 0.13230285 0.55010809 1.0 0.00000000 0.15435333 0.55845944 1.0 0.00000000 0.17640381 0.56681079 1.0 0.00000000 0.19845428 0.57516214 1.0 0.00000000 0.22050476 0.58351348 1.0 0.00000000 0.24255523 0.59186483 1.0 0.00000000 0.26460571 0.60021618 1.0 0.00000000 0.28665618 0.60856753 1.0 0.00000000 0.30870666 0.61691888 1.0 0.00000000 0.33075714 0.62527023 1.0 0.00000000 0.35280761 0.63362157 1.0 0.00000000 0.37485809 0.64197292 1.0 0.00000000 0.39690856 0.65032427 1.0 0.00000000 0.41895904 0.65867562 1.0 0.00000000 0.41895904 0.65867562 1.0 0.00000000 0.42908916 0.63884117 1.0 0.00000000 0.43921928 0.61900671 1.0 0.00000000 0.44934940 0.59917226 1.0 0.00000000 0.45947952 0.57933781 1.0 0.00000000 0.46960964 0.55950336 1.0 0.00000000 0.47973976 0.53966890 1.0 0.00000000 0.48986988 0.51983445 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51013012 0.48016555 1.0 0.50000000 0.52026024 0.46033110 1.0 0.50000000 0.53039036 0.44049664 1.0 0.50000000 0.54052048 0.42066219 1.0 0.50000000 0.55065060 0.40082774 1.0 0.50000000 0.56078072 0.38099329 1.0 0.50000000 0.57091084 0.36115883 1.0 0.50000000 0.58104096 0.34132438 1.0 0.50000000 0.58104096 0.34132438 1.0 0.50000000 0.57428755 0.31288068 1.0 0.50000000 0.56753413 0.28443698 1.0 0.50000000 0.56078072 0.25599329 1.0 0.50000000 0.55402731 0.22754959 1.0 0.50000000 0.54727389 0.19910589 1.0 0.50000000 0.54052048 0.17066219 1.0 0.50000000 0.53376707 0.14221849 1.0 0.50000000 0.52701365 0.11377479 1.0 0.50000000 0.52026024 0.08533110 1.0 0.50000000 0.51350683 0.05688740 1.0 0.50000000 0.50675341 0.02844370 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48275862 0.50000000 -0.00000000 1.0 0.46551724 0.50000000 -0.00000000 1.0 0.44827586 0.50000000 -0.00000000 1.0 0.43103448 0.50000000 -0.00000000 1.0 0.41379310 0.50000000 -0.00000000 1.0 0.39655172 0.50000000 -0.00000000 1.0 0.37931034 0.50000000 -0.00000000 1.0 0.36206897 0.50000000 -0.00000000 1.0 0.34482759 0.50000000 -0.00000000 1.0 0.32758621 0.50000000 -0.00000000 1.0 0.31034483 0.50000000 -0.00000000 1.0 0.29310345 0.50000000 -0.00000000 1.0 0.27586207 0.50000000 -0.00000000 1.0 0.25862069 0.50000000 -0.00000000 1.0 0.24137931 0.50000000 -0.00000000 1.0 0.22413793 0.50000000 -0.00000000 1.0 0.20689655 0.50000000 -0.00000000 1.0 0.18965517 0.50000000 -0.00000000 1.0 0.17241379 0.50000000 -0.00000000 1.0 0.15517241 0.50000000 -0.00000000 1.0 0.13793103 0.50000000 -0.00000000 1.0 0.12068966 0.50000000 -0.00000000 1.0 0.10344828 0.50000000 -0.00000000 1.0 0.08620690 0.50000000 -0.00000000 1.0 0.06896552 0.50000000 -0.00000000 1.0 0.05172414 0.50000000 -0.00000000 1.0 0.03448276 0.50000000 -0.00000000 1.0 0.01724138 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50675341 0.02844370 1.0 0.00000000 0.51350683 0.05688740 1.0 0.00000000 0.52026024 0.08533110 1.0 0.00000000 0.52701365 0.11377479 1.0 0.00000000 0.53376707 0.14221849 1.0 0.00000000 0.54052048 0.17066219 1.0 0.00000000 0.54727389 0.19910589 1.0 0.00000000 0.55402731 0.22754959 1.0 0.00000000 0.56078072 0.25599329 1.0 0.00000000 0.56753413 0.28443698 1.0 0.00000000 0.57428755 0.31288068 1.0 0.00000000 0.58104096 0.34132438 1.0 0.50000000 0.41895904 0.65867562 1.0 0.50000000 0.39690856 0.65032427 1.0 0.50000000 0.37485809 0.64197292 1.0 0.50000000 0.35280761 0.63362157 1.0 0.50000000 0.33075714 0.62527023 1.0 0.50000000 0.30870666 0.61691888 1.0 0.50000000 0.28665618 0.60856753 1.0 0.50000000 0.26460571 0.60021618 1.0 0.50000000 0.24255523 0.59186483 1.0 0.50000000 0.22050476 0.58351348 1.0 0.50000000 0.19845428 0.57516214 1.0 0.50000000 0.17640381 0.56681079 1.0 0.50000000 0.15435333 0.55845944 1.0 0.50000000 0.13230285 0.55010809 1.0 0.50000000 0.11025238 0.54175674 1.0 0.50000000 0.08820190 0.53340539 1.0 0.50000000 0.06615143 0.52505405 1.0 0.50000000 0.04410095 0.51670270 1.0 0.50000000 0.02205048 0.50835135 1.0 0.50000000 0.00000000 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 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0