! Pwscf input file created with pymatgen.py ! Compound: BC5 &control calculation = 'bands' prefix = 'BC5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4187292809950005 celldm(2) = 1.0008978675645341 celldm(3) = 1.0015712682379350 celldm(4) = -0.4983364301367583 celldm(5) = -0.1597088974776666 celldm(6) = -0.1770847403195835 nat = 12 ntyp = 2 ecutwfc = 43.00000000 ecutrho = 327.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48837209 0.00000000 1.0 0.00000000 -0.47674419 0.00000000 1.0 0.00000000 -0.46511628 0.00000000 1.0 0.00000000 -0.45348837 0.00000000 1.0 0.00000000 -0.44186047 0.00000000 1.0 0.00000000 -0.43023256 0.00000000 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