! Pwscf input file created with ciftopw.py ! Compound: B9N &control calculation = 'bands' prefix = 'B9N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5276419906051260 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1495290753184085 celldm(5) = -0.1495290753184085 celldm(6) = -0.7009418493631828 nat = 10 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-05 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 260 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.11538462 1.0 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