! Pwscf input file created with ciftopw.py ! Compound: I &control calculation = 'bands' prefix = 'I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2168890005651392 celldm(2) = 1.0000000000000002 celldm(3) = 2.2492113707692631 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3919629286082162 nat = 4 ntyp = 1 ecutwfc = 37.00000000 ecutrho = 155.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 354 0.00000000 0.00000000 0.00000000 1.0 0.00748344 0.00748344 0.00000000 1.0 0.01496687 0.01496687 0.00000000 1.0 0.02245031 0.02245031 0.00000000 1.0 0.02993375 0.02993375 0.00000000 1.0 0.03741718 0.03741718 0.00000000 1.0 0.04490062 0.04490062 0.00000000 1.0 0.05238406 0.05238406 0.00000000 1.0 0.05986749 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