! Pwscf input file created with ciftopw.py ! Compound: CI &control calculation = 'bands' prefix = 'CI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9835253857283011 celldm(2) = 2.0853551731483884 celldm(3) = 4.2584577793879994 celldm(4) = 0.4389110038070255 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 2 ecutwfc = 41.00000000 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 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 ATOMIC_POSITIONS crystal K_POINTS crystal 203 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.30000000 1.0 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