! Pwscf input file created with ciftopw.py ! Compound: ZrPd2 &control calculation = 'bands' prefix = 'ZrPd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3117533803082306 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7609718706474001 celldm(5) = -0.7609718706474001 celldm(6) = 0.5219437412948004 nat = 3 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 419 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00757576 1.0 0.00000000 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.03030303 1.0 0.00000000 0.00000000 0.03787879 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 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