! Pwscf input file created with ciftopw.py ! Compound: Zr(SiPd)3 &control calculation = 'bands' prefix = 'ZrxSiPdx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1287372748707956 celldm(2) = 1.0000000000000000 celldm(3) = 0.8792393571845275 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8865962063921556 nat = 14 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.00602335 0.00602335 0.00000000 1.0 0.01204671 0.01204671 0.00000000 1.0 0.01807006 0.01807006 0.00000000 1.0 0.02409342 0.02409342 0.00000000 1.0 0.03011677 0.03011677 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