! Pwscf input file created with ciftopw.py ! Compound: Y3Pd4 &control calculation = 'bands' prefix = 'Y3Pd4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7859118872441542 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4116426600590001 celldm(5) = -0.4116426600590001 celldm(6) = -0.4116426600590001 nat = 14 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-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 230 0.00000000 0.00000000 0.00000000 1.0 0.01264990 -0.02306438 0.01264990 1.0 0.02529981 -0.04612877 0.02529981 1.0 0.03794971 -0.06919315 0.03794971 1.0 0.05059961 -0.09225753 0.05059961 1.0 0.06324952 -0.11532191 0.06324952 1.0 0.07589942 -0.13838630 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