! Pwscf input file created with pymatgen.py ! Compound: BC2N &control calculation = 'bands' prefix = 'BC2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.7890772120803771 celldm(2) = 1.0000000000000000 celldm(3) = 1.4339431042588804 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 3 ecutwfc = 44.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 565 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00806452 0.00000000 1.0 0.00000000 0.01612903 0.00000000 1.0 0.00000000 0.02419355 0.00000000 1.0 0.00000000 0.03225806 0.00000000 1.0 0.00000000 0.04032258 0.00000000 1.0 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