! Pwscf input file created with ciftopw.py ! Compound: C5NCl5 &control calculation = 'bands' prefix = 'C5NCl5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8719285665360008 celldm(2) = 1.0258422664624809 celldm(3) = 2.8906967840735067 celldm(4) = 0.1775656878623418 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 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 Cl 35.4530 Cl.rel-pbe-n-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 208 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 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