! Pwscf input file created with ciftopw.py ! Compound: YAl2Co &control calculation = 'bands' prefix = 'YAl2Co' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3361663375020569 celldm(2) = 1.0000000000000002 celldm(3) = 1.2907556870417232 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7217923788051865 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Al 26.9815 Al.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 356 0.00000000 0.00000000 0.00000000 1.0 0.00645322 0.00645322 0.00000000 1.0 0.01290645 0.01290645 0.00000000 1.0 0.01935967 0.01935967 0.00000000 1.0 0.02581289 0.02581289 0.00000000 1.0 0.03226612 0.03226612 0.00000000 1.0 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