! Pwscf input file created with ciftopw.py ! Compound: YMg4Cu &control calculation = 'bands' prefix = 'YMg4Cu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.0864448788077894 celldm(2) = 1.0000000000000002 celldm(3) = 0.3197230994976468 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3826110881822489 nat = 24 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF 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 276 0.00000000 0.00000000 0.00000000 1.0 0.02127262 0.02127262 0.00000000 1.0 0.04254525 0.04254525 0.00000000 1.0 0.06381787 0.06381787 0.00000000 1.0 0.08509049 0.08509049 0.00000000 1.0 0.10636312 0.10636312 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