! Pwscf input file created with pymatgen.py ! Compound: LiBeB &control calculation = 'bands' prefix = 'LiBeB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5455854060581853 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8354596640275656 celldm(5) = -0.6637758818623488 celldm(6) = 0.4992355458899145 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 871.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.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 476 0.00000000 0.00000000 0.00000000 1.0 -0.00454815 0.00454815 0.00454815 1.0 -0.00909631 0.00909631 0.00909631 1.0 -0.01364446 0.01364446 0.01364446 1.0 -0.01819261 0.01819261 0.01819261 1.0 -0.02274077 0.02274077 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