! Pwscf input file created with ciftopw.py ! Compound: YCI &control calculation = 'bands' prefix = 'YCI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7000381764510983 celldm(2) = 1.0000000000000000 celldm(3) = 2.5552895383872594 celldm(4) = 0.0457651768266908 celldm(5) = 0.0457651768266908 celldm(6) = 0.5499035177736535 nat = 6 ntyp = 3 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 375 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.01136364 -0.00000000 1.0 0.02272727 0.02272727 -0.00000000 1.0 0.03409091 0.03409091 -0.00000000 1.0 0.04545455 0.04545455 -0.00000000 1.0 0.05681818 0.05681818 0.00000000 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