! Pwscf input file created with ciftopw.py ! Compound: BNF4 &control calculation = 'bands' prefix = 'BNF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6580545779599998 celldm(2) = 1.2819148936170213 celldm(3) = 1.6063829787234043 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 284 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.05357143 -0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08928571 -0.00000000 0.00000000 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