! Pwscf input file created with ciftopw.py ! Compound: H5C5N2 &control calculation = 'bands' prefix = 'H5C5N2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4795354644620007 celldm(2) = 1.5026781202627590 celldm(3) = 2.5535624052551795 celldm(4) = -0.2220250190194647 celldm(5) = -0.0366437087065562 celldm(6) = -0.0221638664806143 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 260 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 0.00000000 1.0 0.00000000 -0.44642857 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 0.00000000 -0.41071429 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