! Pwscf input file created with pymatgen.py ! Compound: BaMgF4 &control calculation = 'bands' prefix = 'BaMgF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2607405187403469 celldm(2) = 1.0000000000000002 celldm(3) = 0.7713551037208437 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8505341528963170 nat = 12 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 342 0.00000000 0.00000000 0.00000000 1.0 0.00643315 0.00643315 0.00000000 1.0 0.01286630 0.01286630 0.00000000 1.0 0.01929945 0.01929945 0.00000000 1.0 0.02573260 0.02573260 0.00000000 1.0 0.03216574 0.03216574 0.00000000 1.0 0.03859889 0.03859889 0.00000000 1.0 0.04503204 0.04503204 0.00000000 1.0 0.05146519 0.05146519 0.00000000 1.0 0.05789834 0.05789834 0.00000000 1.0 0.06433149 0.06433149 0.00000000 1.0 0.07076464 0.07076464 0.00000000 1.0 0.07719779 0.07719779 0.00000000 1.0 0.08363094 0.08363094 0.00000000 1.0 0.09006409 0.09006409 0.00000000 1.0 0.09649723 0.09649723 0.00000000 1.0 0.10293038 0.10293038 0.00000000 1.0 0.10936353 0.10936353 0.00000000 1.0 0.11579668 0.11579668 0.00000000 1.0 0.12222983 0.12222983 0.00000000 1.0 0.12866298 0.12866298 0.00000000 1.0 0.13509613 0.13509613 0.00000000 1.0 0.14152928 0.14152928 0.00000000 1.0 0.14796243 0.14796243 0.00000000 1.0 0.15439558 0.15439558 0.00000000 1.0 0.16082872 0.16082872 0.00000000 1.0 0.16726187 0.16726187 0.00000000 1.0 0.17369502 0.17369502 0.00000000 1.0 0.18012817 0.18012817 0.00000000 1.0 0.18656132 0.18656132 0.00000000 1.0 0.19299447 0.19299447 0.00000000 1.0 0.19942762 0.19942762 0.00000000 1.0 0.20586077 0.20586077 0.00000000 1.0 0.21229392 0.21229392 0.00000000 1.0 0.21872707 0.21872707 0.00000000 1.0 0.22516021 0.22516021 0.00000000 1.0 0.23159336 0.23159336 0.00000000 1.0 0.23802651 0.23802651 0.00000000 1.0 0.24445966 0.24445966 0.00000000 1.0 0.25089281 0.25089281 0.00000000 1.0 0.25732596 0.25732596 0.00000000 1.0 0.26375911 0.26375911 0.00000000 1.0 0.27019226 0.27019226 0.00000000 1.0 0.27019226 0.27019226 0.00000000 1.0 0.24767624 0.28934290 0.00000000 1.0 0.22516021 0.30849355 0.00000000 1.0 0.20264419 0.32764419 0.00000000 1.0 0.18012817 0.34679484 0.00000000 1.0 0.15761215 0.36594548 0.00000000 1.0 0.13509613 0.38509613 0.00000000 1.0 0.11258011 0.40424677 0.00000000 1.0 0.09006409 0.42339742 0.00000000 1.0 0.06754806 0.44254806 0.00000000 1.0 0.04503204 0.46169871 0.00000000 1.0 0.02251602 0.48084935 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01851852 1.0 -0.00000000 0.50000000 0.03703704 1.0 -0.00000000 0.50000000 0.05555556 1.0 -0.00000000 0.50000000 0.07407407 1.0 -0.00000000 0.50000000 0.09259259 1.0 -0.00000000 0.50000000 0.11111111 1.0 -0.00000000 0.50000000 0.12962963 1.0 -0.00000000 0.50000000 0.14814815 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18518519 1.0 -0.00000000 0.50000000 0.20370370 1.0 -0.00000000 0.50000000 0.22222222 1.0 -0.00000000 0.50000000 0.24074074 1.0 0.00000000 0.50000000 0.25925926 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.29629630 1.0 0.00000000 0.50000000 0.31481481 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35185185 1.0 0.00000000 0.50000000 0.37037037 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.40740741 1.0 0.00000000 0.50000000 0.42592593 1.0 0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.46296296 1.0 0.00000000 0.50000000 0.48148148 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02251602 0.48084935 0.50000000 1.0 0.04503204 0.46169871 0.50000000 1.0 0.06754806 0.44254806 0.50000000 1.0 0.09006409 0.42339742 0.50000000 1.0 0.11258011 0.40424677 0.50000000 1.0 0.13509613 0.38509613 0.50000000 1.0 0.15761215 0.36594548 0.50000000 1.0 0.18012817 0.34679484 0.50000000 1.0 0.20264419 0.32764419 0.50000000 1.0 0.22516021 0.30849355 0.50000000 1.0 0.24767624 0.28934290 0.50000000 1.0 0.27019226 0.27019226 0.50000000 1.0 0.27019226 0.27019226 0.50000000 1.0 0.26375911 0.26375911 0.50000000 1.0 0.25732596 0.25732596 0.50000000 1.0 0.25089281 0.25089281 0.50000000 1.0 0.24445966 0.24445966 0.50000000 1.0 0.23802651 0.23802651 0.50000000 1.0 0.23159336 0.23159336 0.50000000 1.0 0.22516021 0.22516021 0.50000000 1.0 0.21872707 0.21872707 0.50000000 1.0 0.21229392 0.21229392 0.50000000 1.0 0.20586077 0.20586077 0.50000000 1.0 0.19942762 0.19942762 0.50000000 1.0 0.19299447 0.19299447 0.50000000 1.0 0.18656132 0.18656132 0.50000000 1.0 0.18012817 0.18012817 0.50000000 1.0 0.17369502 0.17369502 0.50000000 1.0 0.16726187 0.16726187 0.50000000 1.0 0.16082872 0.16082872 0.50000000 1.0 0.15439558 0.15439558 0.50000000 1.0 0.14796243 0.14796243 0.50000000 1.0 0.14152928 0.14152928 0.50000000 1.0 0.13509613 0.13509613 0.50000000 1.0 0.12866298 0.12866298 0.50000000 1.0 0.12222983 0.12222983 0.50000000 1.0 0.11579668 0.11579668 0.50000000 1.0 0.10936353 0.10936353 0.50000000 1.0 0.10293038 0.10293038 0.50000000 1.0 0.09649723 0.09649723 0.50000000 1.0 0.09006409 0.09006409 0.50000000 1.0 0.08363094 0.08363094 0.50000000 1.0 0.07719779 0.07719779 0.50000000 1.0 0.07076464 0.07076464 0.50000000 1.0 0.06433149 0.06433149 0.50000000 1.0 0.05789834 0.05789834 0.50000000 1.0 0.05146519 0.05146519 0.50000000 1.0 0.04503204 0.04503204 0.50000000 1.0 0.03859889 0.03859889 0.50000000 1.0 0.03216574 0.03216574 0.50000000 1.0 0.02573260 0.02573260 0.50000000 1.0 0.01929945 0.01929945 0.50000000 1.0 0.01286630 0.01286630 0.50000000 1.0 0.00643315 0.00643315 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48148148 1.0 -0.00000000 0.00000000 0.46296296 1.0 -0.00000000 0.00000000 0.44444444 1.0 0.00000000 -0.00000000 0.42592593 1.0 -0.00000000 0.00000000 0.40740741 1.0 -0.00000000 0.00000000 0.38888889 1.0 -0.00000000 0.00000000 0.37037037 1.0 -0.00000000 0.00000000 0.35185185 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.31481481 1.0 -0.00000000 0.00000000 0.29629630 1.0 0.00000000 0.00000000 0.27777778 1.0 -0.00000000 0.00000000 0.25925926 1.0 -0.00000000 0.00000000 0.24074074 1.0 -0.00000000 0.00000000 0.22222222 1.0 -0.00000000 0.00000000 0.20370370 1.0 -0.00000000 0.00000000 0.18518519 1.0 -0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.14814815 1.0 -0.00000000 0.00000000 0.12962963 1.0 0.00000000 -0.00000000 0.11111111 1.0 -0.00000000 0.00000000 0.09259259 1.0 0.00000000 -0.00000000 0.07407407 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 -0.00000000 0.03703704 1.0 0.00000000 -0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49343406 0.50656594 0.00000000 1.0 -0.48686813 0.51313187 0.00000000 1.0 -0.48030219 0.51969781 0.00000000 1.0 -0.47373626 0.52626374 0.00000000 1.0 -0.46717032 0.53282968 0.00000000 1.0 -0.46060439 0.53939561 0.00000000 1.0 -0.45403845 0.54596155 0.00000000 1.0 -0.44747252 0.55252748 0.00000000 1.0 -0.44090658 0.55909342 0.00000000 1.0 -0.43434064 0.56565936 0.00000000 1.0 -0.42777471 0.57222529 0.00000000 1.0 -0.42120877 0.57879123 0.00000000 1.0 -0.41464284 0.58535716 0.00000000 1.0 -0.40807690 0.59192310 0.00000000 1.0 -0.40151097 0.59848903 0.00000000 1.0 -0.39494503 0.60505497 0.00000000 1.0 -0.38837910 0.61162090 0.00000000 1.0 -0.38181316 0.61818684 0.00000000 1.0 -0.37524723 0.62475277 0.00000000 1.0 -0.36868129 0.63131871 0.00000000 1.0 -0.36211535 0.63788465 0.00000000 1.0 -0.35554942 0.64445058 0.00000000 1.0 -0.34898348 0.65101652 0.00000000 1.0 -0.34241755 0.65758245 0.00000000 1.0 -0.33585161 0.66414839 0.00000000 1.0 -0.32928568 0.67071432 0.00000000 1.0 -0.32271974 0.67728026 0.00000000 1.0 -0.31615381 0.68384619 0.00000000 1.0 -0.30958787 0.69041213 0.00000000 1.0 -0.30302193 0.69697807 0.00000000 1.0 -0.29645600 0.70354400 0.00000000 1.0 -0.28989006 0.71010994 0.00000000 1.0 -0.28332413 0.71667587 0.00000000 1.0 -0.27675819 0.72324181 0.00000000 1.0 -0.27019226 0.72980774 0.00000000 1.0 -0.27019226 0.72980774 0.00000000 1.0 -0.27019226 0.72980774 0.01851852 1.0 -0.27019226 0.72980774 0.03703704 1.0 -0.27019226 0.72980774 0.05555556 1.0 -0.27019226 0.72980774 0.07407407 1.0 -0.27019226 0.72980774 0.09259259 1.0 -0.27019226 0.72980774 0.11111111 1.0 -0.27019226 0.72980774 0.12962963 1.0 -0.27019226 0.72980774 0.14814815 1.0 -0.27019226 0.72980774 0.16666667 1.0 -0.27019226 0.72980774 0.18518519 1.0 -0.27019226 0.72980774 0.20370370 1.0 -0.27019226 0.72980774 0.22222222 1.0 -0.27019226 0.72980774 0.24074074 1.0 -0.27019226 0.72980774 0.25925926 1.0 -0.27019226 0.72980774 0.27777778 1.0 -0.27019226 0.72980774 0.29629630 1.0 -0.27019226 0.72980774 0.31481481 1.0 -0.27019226 0.72980774 0.33333333 1.0 -0.27019226 0.72980774 0.35185185 1.0 -0.27019226 0.72980774 0.37037037 1.0 -0.27019226 0.72980774 0.38888889 1.0 -0.27019226 0.72980774 0.40740741 1.0 -0.27019226 0.72980774 0.42592593 1.0 -0.27019226 0.72980774 0.44444444 1.0 -0.27019226 0.72980774 0.46296296 1.0 -0.27019226 0.72980774 0.48148148 1.0 -0.27019226 0.72980774 0.50000000 1.0 -0.27019226 0.72980774 0.50000000 1.0 -0.27675819 0.72324181 0.50000000 1.0 -0.28332413 0.71667587 0.50000000 1.0 -0.28989006 0.71010994 0.50000000 1.0 -0.29645600 0.70354400 0.50000000 1.0 -0.30302193 0.69697807 0.50000000 1.0 -0.30958787 0.69041213 0.50000000 1.0 -0.31615381 0.68384619 0.50000000 1.0 -0.32271974 0.67728026 0.50000000 1.0 -0.32928568 0.67071432 0.50000000 1.0 -0.33585161 0.66414839 0.50000000 1.0 -0.34241755 0.65758245 0.50000000 1.0 -0.34898348 0.65101652 0.50000000 1.0 -0.35554942 0.64445058 0.50000000 1.0 -0.36211535 0.63788465 0.50000000 1.0 -0.36868129 0.63131871 0.50000000 1.0 -0.37524723 0.62475277 0.50000000 1.0 -0.38181316 0.61818684 0.50000000 1.0 -0.38837910 0.61162090 0.50000000 1.0 -0.39494503 0.60505497 0.50000000 1.0 -0.40151097 0.59848903 0.50000000 1.0 -0.40807690 0.59192310 0.50000000 1.0 -0.41464284 0.58535716 0.50000000 1.0 -0.42120877 0.57879123 0.50000000 1.0 -0.42777471 0.57222529 0.50000000 1.0 -0.43434064 0.56565936 0.50000000 1.0 -0.44090658 0.55909342 0.50000000 1.0 -0.44747252 0.55252748 0.50000000 1.0 -0.45403845 0.54596155 0.50000000 1.0 -0.46060439 0.53939561 0.50000000 1.0 -0.46717032 0.53282968 0.50000000 1.0 -0.47373626 0.52626374 0.50000000 1.0 -0.48030219 0.51969781 0.50000000 1.0 -0.48686813 0.51313187 0.50000000 1.0 -0.49343406 0.50656594 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48148148 1.0 -0.50000000 0.50000000 0.46296296 1.0 -0.50000000 0.50000000 0.44444444 1.0 -0.50000000 0.50000000 0.42592593 1.0 -0.50000000 0.50000000 0.40740741 1.0 -0.50000000 0.50000000 0.38888889 1.0 -0.50000000 0.50000000 0.37037037 1.0 -0.50000000 0.50000000 0.35185185 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31481481 1.0 -0.50000000 0.50000000 0.29629630 1.0 -0.50000000 0.50000000 0.27777778 1.0 -0.50000000 0.50000000 0.25925926 1.0 -0.50000000 0.50000000 0.24074074 1.0 -0.50000000 0.50000000 0.22222222 1.0 -0.50000000 0.50000000 0.20370370 1.0 -0.50000000 0.50000000 0.18518519 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14814815 1.0 -0.50000000 0.50000000 0.12962963 1.0 -0.50000000 0.50000000 0.11111111 1.0 -0.50000000 0.50000000 0.09259259 1.0 -0.50000000 0.50000000 0.07407407 1.0 -0.50000000 0.50000000 0.05555556 1.0 -0.50000000 0.50000000 0.03703704 1.0 -0.50000000 0.50000000 0.01851852 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0