! Pwscf input file created with ciftopw.py ! Compound: Zr2Pd &control calculation = 'bands' prefix = 'Zr2Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2007111822155618 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8442008767831332 celldm(5) = -0.8442008767831332 celldm(6) = 0.6884017535662661 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 411 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00735294 1.0 0.00000000 0.00000000 0.01470588 1.0 0.00000000 0.00000000 0.02205882 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.03676471 1.0 0.00000000 0.00000000 0.04411765 1.0 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