! Pwscf input file created with ciftopw.py ! Compound: YGePd &control calculation = 'bands' prefix = 'YGePd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.4272750770552420 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9256920737447281 celldm(5) = -0.7774376743458276 celldm(6) = 0.7031297480905555 nat = 18 ntyp = 3 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 284 0.00000000 0.00000000 0.00000000 1.0 -0.00686599 0.00686599 0.00686599 1.0 -0.01373198 0.01373198 0.01373198 1.0 -0.02059796 0.02059796 0.02059796 1.0 -0.02746395 0.02746395 0.02746395 1.0 -0.03432994 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