! Pwscf input file created with ciftopw.py ! Compound: LiBO2 &control calculation = 'bands' prefix = 'LiBO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2165286001719995 celldm(2) = 1.3426862925482983 celldm(3) = 1.4832106715731370 celldm(4) = 0.4245155000381862 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.07407407 1.0 0.00000000 0.00000000 0.09259259 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12962963 1.0 0.00000000 0.00000000 0.14814815 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18518519 1.0 0.00000000 0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.24074074 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29629630 1.0 0.00000000 0.00000000 0.31481481 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35185185 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.40740741 1.0 0.00000000 0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.46296296 1.0 0.00000000 0.00000000 0.48148148 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01788225 0.50838579 1.0 0.00000000 0.03576451 0.51677158 1.0 0.00000000 0.05364676 0.52515738 1.0 0.00000000 0.07152901 0.53354317 1.0 0.00000000 0.08941127 0.54192896 1.0 0.00000000 0.10729352 0.55031475 1.0 0.00000000 0.12517577 0.55870054 1.0 0.00000000 0.14305803 0.56708634 1.0 0.00000000 0.16094028 0.57547213 1.0 0.00000000 0.17882254 0.58385792 1.0 0.00000000 0.19670479 0.59224371 1.0 0.00000000 0.21458704 0.60062950 1.0 0.00000000 0.23246930 0.60901530 1.0 0.00000000 0.25035155 0.61740109 1.0 0.00000000 0.26823380 0.62578688 1.0 0.00000000 0.28611606 0.63417267 1.0 0.00000000 0.30399831 0.64255846 1.0 0.00000000 0.32188056 0.65094426 1.0 0.00000000 0.33976282 0.65933005 1.0 0.00000000 0.35764507 0.66771584 1.0 0.00000000 0.37552732 0.67610163 1.0 0.00000000 0.37552732 0.67610163 1.0 0.00000000 0.38382550 0.66436152 1.0 0.00000000 0.39212368 0.65262141 1.0 0.00000000 0.40042186 0.64088131 1.0 0.00000000 0.40872004 0.62914120 1.0 0.00000000 0.41701822 0.61740109 1.0 0.00000000 0.42531639 0.60566098 1.0 0.00000000 0.43361457 0.59392087 1.0 0.00000000 0.44191275 0.58218076 1.0 0.00000000 0.45021093 0.57044065 1.0 0.00000000 0.45850911 0.55870054 1.0 0.00000000 0.46680729 0.54696044 1.0 0.00000000 0.47510546 0.53522033 1.0 0.00000000 0.48340364 0.52348022 1.0 0.00000000 0.49170182 0.51174011 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01351351 0.50000000 0.50000000 1.0 0.02702703 0.50000000 0.50000000 1.0 0.04054054 0.50000000 0.50000000 1.0 0.05405405 0.50000000 0.50000000 1.0 0.06756757 0.50000000 0.50000000 1.0 0.08108108 0.50000000 0.50000000 1.0 0.09459459 0.50000000 0.50000000 1.0 0.10810811 0.50000000 0.50000000 1.0 0.12162162 0.50000000 0.50000000 1.0 0.13513514 0.50000000 0.50000000 1.0 0.14864865 0.50000000 0.50000000 1.0 0.16216216 0.50000000 0.50000000 1.0 0.17567568 0.50000000 0.50000000 1.0 0.18918919 0.50000000 0.50000000 1.0 0.20270270 0.50000000 0.50000000 1.0 0.21621622 0.50000000 0.50000000 1.0 0.22972973 0.50000000 0.50000000 1.0 0.24324324 0.50000000 0.50000000 1.0 0.25675676 0.50000000 0.50000000 1.0 0.27027027 0.50000000 0.50000000 1.0 0.28378378 0.50000000 0.50000000 1.0 0.29729730 0.50000000 0.50000000 1.0 0.31081081 0.50000000 0.50000000 1.0 0.32432432 0.50000000 0.50000000 1.0 0.33783784 0.50000000 0.50000000 1.0 0.35135135 0.50000000 0.50000000 1.0 0.36486486 0.50000000 0.50000000 1.0 0.37837838 0.50000000 0.50000000 1.0 0.39189189 0.50000000 0.50000000 1.0 0.40540541 0.50000000 0.50000000 1.0 0.41891892 0.50000000 0.50000000 1.0 0.43243243 0.50000000 0.50000000 1.0 0.44594595 0.50000000 0.50000000 1.0 0.45945946 0.50000000 0.50000000 1.0 0.47297297 0.50000000 0.50000000 1.0 0.48648649 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50829818 0.48825989 1.0 0.50000000 0.51659636 0.47651978 1.0 0.50000000 0.52489454 0.46477967 1.0 0.50000000 0.53319271 0.45303956 1.0 0.50000000 0.54149089 0.44129946 1.0 0.50000000 0.54978907 0.42955935 1.0 0.50000000 0.55808725 0.41781924 1.0 0.50000000 0.56638543 0.40607913 1.0 0.50000000 0.57468361 0.39433902 1.0 0.50000000 0.58298178 0.38259891 1.0 0.50000000 0.59127996 0.37085880 1.0 0.50000000 0.59957814 0.35911869 1.0 0.50000000 0.60787632 0.34737859 1.0 0.50000000 0.61617450 0.33563848 1.0 0.50000000 0.62447268 0.32389837 1.0 0.50000000 0.62447268 0.32389837 1.0 0.50000000 0.61669313 0.30365472 1.0 0.50000000 0.60891359 0.28341107 1.0 0.50000000 0.60113405 0.26316742 1.0 0.50000000 0.59335451 0.24292378 1.0 0.50000000 0.58557496 0.22268013 1.0 0.50000000 0.57779542 0.20243648 1.0 0.50000000 0.57001588 0.18219283 1.0 0.50000000 0.56223634 0.16194918 1.0 0.50000000 0.55445680 0.14170554 1.0 0.50000000 0.54667725 0.12146189 1.0 0.50000000 0.53889771 0.10121824 1.0 0.50000000 0.53111817 0.08097459 1.0 0.50000000 0.52333863 0.06073094 1.0 0.50000000 0.51555908 0.04048730 1.0 0.50000000 0.50777954 0.02024365 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48648649 0.50000000 0.00000000 1.0 0.47297297 0.50000000 0.00000000 1.0 0.45945946 0.50000000 0.00000000 1.0 0.44594595 0.50000000 0.00000000 1.0 0.43243243 0.50000000 0.00000000 1.0 0.41891892 0.50000000 0.00000000 1.0 0.40540541 0.50000000 0.00000000 1.0 0.39189189 0.50000000 0.00000000 1.0 0.37837838 0.50000000 0.00000000 1.0 0.36486486 0.50000000 0.00000000 1.0 0.35135135 0.50000000 0.00000000 1.0 0.33783784 0.50000000 0.00000000 1.0 0.32432432 0.50000000 0.00000000 1.0 0.31081081 0.50000000 0.00000000 1.0 0.29729730 0.50000000 0.00000000 1.0 0.28378378 0.50000000 0.00000000 1.0 0.27027027 0.50000000 0.00000000 1.0 0.25675676 0.50000000 0.00000000 1.0 0.24324324 0.50000000 0.00000000 1.0 0.22972973 0.50000000 0.00000000 1.0 0.21621622 0.50000000 0.00000000 1.0 0.20270270 0.50000000 0.00000000 1.0 0.18918919 0.50000000 0.00000000 1.0 0.17567568 0.50000000 0.00000000 1.0 0.16216216 0.50000000 0.00000000 1.0 0.14864865 0.50000000 0.00000000 1.0 0.13513514 0.50000000 0.00000000 1.0 0.12162162 0.50000000 0.00000000 1.0 0.10810811 0.50000000 0.00000000 1.0 0.09459459 0.50000000 0.00000000 1.0 0.08108108 0.50000000 0.00000000 1.0 0.06756757 0.50000000 0.00000000 1.0 0.05405405 0.50000000 0.00000000 1.0 0.04054054 0.50000000 0.00000000 1.0 0.02702703 0.50000000 0.00000000 1.0 0.01351351 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50777954 0.02024365 1.0 0.00000000 0.51555908 0.04048730 1.0 0.00000000 0.52333863 0.06073094 1.0 0.00000000 0.53111817 0.08097459 1.0 0.00000000 0.53889771 0.10121824 1.0 0.00000000 0.54667725 0.12146189 1.0 0.00000000 0.55445680 0.14170554 1.0 0.00000000 0.56223634 0.16194918 1.0 0.00000000 0.57001588 0.18219283 1.0 0.00000000 0.57779542 0.20243648 1.0 0.00000000 0.58557496 0.22268013 1.0 0.00000000 0.59335451 0.24292378 1.0 0.00000000 0.60113405 0.26316742 1.0 0.00000000 0.60891359 0.28341107 1.0 0.00000000 0.61669313 0.30365472 1.0 0.00000000 0.62447268 0.32389837 1.0 0.50000000 0.37552732 0.67610163 1.0 0.50000000 0.35764507 0.66771584 1.0 0.50000000 0.33976282 0.65933005 1.0 0.50000000 0.32188056 0.65094426 1.0 0.50000000 0.30399831 0.64255846 1.0 0.50000000 0.28611606 0.63417267 1.0 0.50000000 0.26823380 0.62578688 1.0 0.50000000 0.25035155 0.61740109 1.0 0.50000000 0.23246930 0.60901530 1.0 0.50000000 0.21458704 0.60062950 1.0 0.50000000 0.19670479 0.59224371 1.0 0.50000000 0.17882254 0.58385792 1.0 0.50000000 0.16094028 0.57547213 1.0 0.50000000 0.14305803 0.56708634 1.0 0.50000000 0.12517577 0.55870054 1.0 0.50000000 0.10729352 0.55031475 1.0 0.50000000 0.08941127 0.54192896 1.0 0.50000000 0.07152901 0.53354317 1.0 0.50000000 0.05364676 0.52515738 1.0 0.50000000 0.03576451 0.51677158 1.0 0.50000000 0.01788225 0.50838579 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48148148 1.0 0.50000000 0.00000000 0.46296296 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.42592593 1.0 0.50000000 0.00000000 0.40740741 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.37037037 1.0 0.50000000 0.00000000 0.35185185 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31481481 1.0 0.50000000 0.00000000 0.29629630 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25925926 1.0 0.50000000 0.00000000 0.24074074 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.20370370 1.0 0.50000000 0.00000000 0.18518519 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14814815 1.0 0.50000000 0.00000000 0.12962963 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.09259259 1.0 0.50000000 0.00000000 0.07407407 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.03703704 1.0 0.50000000 0.00000000 0.01851852 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01351351 0.00000000 0.50000000 1.0 0.02702703 0.00000000 0.50000000 1.0 0.04054054 0.00000000 0.50000000 1.0 0.05405405 0.00000000 0.50000000 1.0 0.06756757 0.00000000 0.50000000 1.0 0.08108108 0.00000000 0.50000000 1.0 0.09459459 0.00000000 0.50000000 1.0 0.10810811 0.00000000 0.50000000 1.0 0.12162162 0.00000000 0.50000000 1.0 0.13513514 0.00000000 0.50000000 1.0 0.14864865 0.00000000 0.50000000 1.0 0.16216216 0.00000000 0.50000000 1.0 0.17567568 0.00000000 0.50000000 1.0 0.18918919 0.00000000 0.50000000 1.0 0.20270270 0.00000000 0.50000000 1.0 0.21621622 0.00000000 0.50000000 1.0 0.22972973 0.00000000 0.50000000 1.0 0.24324324 0.00000000 0.50000000 1.0 0.25675676 0.00000000 0.50000000 1.0 0.27027027 0.00000000 0.50000000 1.0 0.28378378 0.00000000 0.50000000 1.0 0.29729730 0.00000000 0.50000000 1.0 0.31081081 0.00000000 0.50000000 1.0 0.32432432 0.00000000 0.50000000 1.0 0.33783784 0.00000000 0.50000000 1.0 0.35135135 0.00000000 0.50000000 1.0 0.36486486 0.00000000 0.50000000 1.0 0.37837838 0.00000000 0.50000000 1.0 0.39189189 0.00000000 0.50000000 1.0 0.40540541 0.00000000 0.50000000 1.0 0.41891892 0.00000000 0.50000000 1.0 0.43243243 0.00000000 0.50000000 1.0 0.44594595 0.00000000 0.50000000 1.0 0.45945946 0.00000000 0.50000000 1.0 0.47297297 0.00000000 0.50000000 1.0 0.48648649 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0