! Pwscf input file created with pymatgen.py ! Compound: BN &control calculation = 'scf' 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 automatic 9 9 6 0 0 0