! Pwscf input file created with ciftopw.py ! Compound: Y3MnAu5 &control calculation = 'bands' prefix = 'Y3MnAu5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7112999355444369 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.4053372625447363 celldm(5) = 0.4053372625447363 celldm(6) = 0.4053372625447365 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 424.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Au 196.9666 Au.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 181 0.00000000 0.00000000 0.00000000 1.0 0.02083333 -0.00000000 -0.00000000 1.0 0.04166667 -0.00000000 -0.00000000 1.0 0.06250000 -0.00000000 0.00000000 1.0 0.08333333 -0.00000000 -0.00000000 1.0 0.10416667 -0.00000000 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