! 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) = 12.4618975781626169 celldm(2) = 1.0000000000000000 celldm(3) = 0.6566025343290000 celldm(4) = 0.0291284246075598 celldm(5) = 0.0291284246075598 celldm(6) = 0.9281413029418951 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 488 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 -0.00000000 1.0 0.04000000 0.04000000 -0.00000000 1.0 0.06000000 0.06000000 -0.00000000 1.0 0.08000000 0.08000000 -0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12000000 0.12000000 -0.00000000 1.0 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