! 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) = 4.8754930516200004 celldm(2) = 1.6627906976744184 celldm(3) = 1.8449612403100772 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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 536 0.00000000 0.00000000 0.00000000 1.0 0.00819672 0.00000000 0.00000000 1.0 0.01639344 0.00000000 0.00000000 1.0 0.02459016 0.00000000 0.00000000 1.0 0.03278689 0.00000000 0.00000000 1.0 0.04098361 0.00000000 0.00000000 1.0 0.04918033 0.00000000 0.00000000 1.0 0.05737705 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