! Pwscf input file created with pymatgen.py ! Compound: BN &control calculation = 'bands' prefix = 'BN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3951125206363422 celldm(2) = 1.0000000000000000 celldm(3) = 0.8709329999398229 celldm(4) = 0.0785965265161633 celldm(5) = 0.0785965265161633 celldm(6) = -0.8179434896591901 nat = 8 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 325.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 480 0.00000000 0.00000000 0.00000000 1.0 0.00458393 0.00458393 0.00031378 1.0 0.00916787 0.00916787 0.00062756 1.0 0.01375180 0.01375180 0.00094134 1.0 0.01833574 0.01833574 0.00125512 1.0 0.02291967 0.02291967 0.00156890 1.0 0.02750361 0.02750361 0.00188269 1.0 0.03208754 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