! Pwscf input file created with ciftopw.py ! Compound: CN2 &control calculation = 'bands' prefix = 'CN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 28.2434666863962001 celldm(2) = 0.2392812696543510 celldm(3) = 0.4817863375446715 celldm(4) = 0.4418488453126250 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 327.00000000 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 C 12.0107 C.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 230 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12000000 1.0 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