! Pwscf input file created with ciftopw.py ! Compound: H3C5I2N &control calculation = 'bands' prefix = 'H3C5I2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.3110446982376516 celldm(2) = 0.9881564796108578 celldm(3) = 0.5022751715751297 celldm(4) = 0.2304265359104261 celldm(5) = 0.2745776970409585 celldm(6) = 0.8724189517509856 nat = 11 ntyp = 4 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 I 126.9045 I.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 365 0.00000000 0.00000000 0.00000000 1.0 0.01063830 -0.00000000 0.01063830 1.0 0.02127660 -0.00000000 0.02127660 1.0 0.03191489 -0.00000000 0.03191489 1.0 0.04255319 -0.00000000 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