! Pwscf input file created with ciftopw.py ! Compound: H2CI2 &control calculation = 'bands' prefix = 'H2CI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9603125849696479 celldm(2) = 0.9298443720754140 celldm(3) = 0.5806630872994152 celldm(4) = 0.1868589989164182 celldm(5) = 0.4069132987853377 celldm(6) = 0.8213422488749287 nat = 5 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 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 ATOMIC_POSITIONS crystal K_POINTS crystal 406 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 0.01136364 1.0 0.02272727 0.00000000 0.02272727 1.0 0.03409091 0.00000000 0.03409091 1.0 0.04545455 0.00000000 0.04545455 1.0 0.05681818 0.00000000 0.05681818 1.0 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