! Pwscf input file created with ciftopw.py ! Compound: Y2Zn17 &control calculation = 'bands' prefix = 'Y2Zn17' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8195522715065806 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.1254375841419545 celldm(5) = 0.1254375841419545 celldm(6) = 0.1254375841419547 nat = 19 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 276.00000000 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 Zn 65.4090 Zn.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 195 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 0.00000000 1.0 0.12500000 0.00000000 0.00000000 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