! Pwscf input file created with ciftopw.py ! Compound: BeF2 &control calculation = 'bands' prefix = 'BeF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9593668048093082 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 18 ntyp = 2 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 F 18.9984 F.rel-pbe-n-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 180 0.00000000 0.00000000 0.00000000 1.0 0.01351351 -0.01351351 0.01351351 1.0 0.02702703 -0.02702703 0.02702703 1.0 0.04054054 -0.04054054 0.04054054 1.0 0.05405405 -0.05405405 0.05405405 1.0 0.06756757 -0.06756757 0.06756757 1.0 0.08108108 -0.08108108 0.08108108 1.0 0.09459459 -0.09459459 0.09459459 1.0 0.10810811 -0.10810811 0.10810811 1.0 0.12162162 -0.12162162 0.12162162 1.0 0.13513514 -0.13513514 0.13513514 1.0 0.14864865 -0.14864865 0.14864865 1.0 0.16216216 -0.16216216 0.16216216 1.0 0.17567568 -0.17567568 0.17567568 1.0 0.18918919 -0.18918919 0.18918919 1.0 0.20270270 -0.20270270 0.20270270 1.0 0.21621622 -0.21621622 0.21621622 1.0 0.22972973 -0.22972973 0.22972973 1.0 0.24324324 -0.24324324 0.24324324 1.0 0.25675676 -0.25675676 0.25675676 1.0 0.27027027 -0.27027027 0.27027027 1.0 0.28378378 -0.28378378 0.28378378 1.0 0.29729730 -0.29729730 0.29729730 1.0 0.31081081 -0.31081081 0.31081081 1.0 0.32432432 -0.32432432 0.32432432 1.0 0.33783784 -0.33783784 0.33783784 1.0 0.35135135 -0.35135135 0.35135135 1.0 0.36486486 -0.36486486 0.36486486 1.0 0.37837838 -0.37837838 0.37837838 1.0 0.39189189 -0.39189189 0.39189189 1.0 0.40540541 -0.40540541 0.40540541 1.0 0.41891892 -0.41891892 0.41891892 1.0 0.43243243 -0.43243243 0.43243243 1.0 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0.34375000 1.0 0.35156250 -0.05468750 0.35156250 1.0 0.35937500 -0.07812500 0.35937500 1.0 0.36718750 -0.10156250 0.36718750 1.0 0.37500000 -0.12500000 0.37500000 1.0 0.38281250 -0.14843750 0.38281250 1.0 0.39062500 -0.17187500 0.39062500 1.0 0.39843750 -0.19531250 0.39843750 1.0 0.40625000 -0.21875000 0.40625000 1.0 0.41406250 -0.24218750 0.41406250 1.0 0.42187500 -0.26562500 0.42187500 1.0 0.42968750 -0.28906250 0.42968750 1.0 0.43750000 -0.31250000 0.43750000 1.0 0.44531250 -0.33593750 0.44531250 1.0 0.45312500 -0.35937500 0.45312500 1.0 0.46093750 -0.38281250 0.46093750 1.0 0.46875000 -0.40625000 0.46875000 1.0 0.47656250 -0.42968750 0.47656250 1.0 0.48437500 -0.45312500 0.48437500 1.0 0.49218750 -0.47656250 0.49218750 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.23684211 0.26315789 1.0 0.22368421 0.22368421 0.27631579 1.0 0.21052632 0.21052632 0.28947368 1.0 0.19736842 0.19736842 0.30263158 1.0 0.18421053 0.18421053 0.31578947 1.0 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