! Pwscf input file created with ciftopw.py ! Compound: H3I3N2 &control calculation = 'bands' prefix = 'H3I3N2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1842832734339996 celldm(2) = 0.8425259792166266 celldm(3) = 0.9501731947775113 celldm(4) = 0.1495353434437094 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 214 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 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