! Pwscf input file created with ciftopw.py ! Compound: H5C4N3 &control calculation = 'bands' prefix = 'H5C4N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9591318545291845 celldm(2) = 1.0000000000000000 celldm(3) = 1.0761791054096612 celldm(4) = 0.2873295767099459 celldm(5) = 0.2873295767099459 celldm(6) = -0.2792414391554882 nat = 24 ntyp = 3 ecutwfc = 46.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 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 281 0.00000000 0.00000000 0.00000000 1.0 0.01129321 0.01129321 0.00392460 1.0 0.02258641 0.02258641 0.00784920 1.0 0.03387962 0.03387962 0.01177380 1.0 0.04517283 0.04517283 0.01569840 1.0 0.05646604 0.05646604 0.01962300 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