! Pwscf input file created with ciftopw.py ! Compound: Y2Ge5Ru3 &control calculation = 'bands' prefix = 'Y2Ge5Ru3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9105715312341118 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7680133680659172 celldm(5) = -0.3217654755969737 celldm(6) = 0.0897788436628908 nat = 20 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 258 0.00000000 0.00000000 0.00000000 1.0 -0.00891820 0.00891820 0.00891820 1.0 -0.01783640 0.01783640 0.01783640 1.0 -0.02675459 0.02675459 0.02675459 1.0 -0.03567279 0.03567279 0.03567279 1.0 -0.04459099 0.04459099 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