! Pwscf input file created with ciftopw.py ! Compound: YCu2 &control calculation = 'bands' prefix = 'YCu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3236196896591803 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6890754096418359 celldm(5) = -0.2044487153027500 celldm(6) = -0.1064758750554140 nat = 6 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 Cu 63.5460 Cu.rel-pbe-dn-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 366 0.00000000 0.00000000 0.00000000 1.0 -0.00673988 0.00673988 0.00673988 1.0 -0.01347976 0.01347976 0.01347976 1.0 -0.02021963 0.02021963 0.02021963 1.0 -0.02695951 0.02695951 0.02695951 1.0 -0.03369939 0.03369939 0.03369939 1.0 -0.04043927 0.04043927 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