! Pwscf input file created with ciftopw.py ! Compound: YCl3 &control calculation = 'bands' prefix = 'YCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0394516612707037 celldm(2) = 1.0000000000000000 celldm(3) = 0.9333088296424609 celldm(4) = 0.1796986306890317 celldm(5) = 0.1796986306890317 celldm(6) = -0.4971236545024939 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 258.00000000 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 Cl 35.4530 Cl.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 268 0.00000000 0.00000000 0.00000000 1.0 0.01043668 0.01043668 0.00175038 1.0 0.02087336 0.02087336 0.00350076 1.0 0.03131004 0.03131004 0.00525114 1.0 0.04174672 0.04174672 0.00700152 1.0 0.05218340 0.05218340 0.00875190 1.0 0.06262008 0.06262008 0.01050228 1.0 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