! Pwscf input file created with ciftopw.py ! Compound: GePd5 &control calculation = 'bands' prefix = 'GePd5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9649876593628388 celldm(2) = 1.0000000000000000 celldm(3) = 1.7653627377106529 celldm(4) = 0.0817097316130559 celldm(5) = 0.0817097316130559 celldm(6) = -0.3257610638572924 nat = 12 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 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 ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.00857141 0.00857141 0.00123640 1.0 0.01714281 0.01714281 0.00247280 1.0 0.02571422 0.02571422 0.00370921 1.0 0.03428562 0.03428562 0.00494561 1.0 0.04285703 0.04285703 0.00618201 1.0 0.05142844 0.05142844 0.00741841 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