! Pwscf input file created with ciftopw.py ! Compound: Zr3Pd4 &control calculation = 'bands' prefix = 'Zr3Pd4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8764931251541555 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4081247220456630 celldm(5) = -0.4081247220456630 celldm(6) = -0.4081247220456629 nat = 14 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 244 0.00000000 0.00000000 0.00000000 1.0 0.01183607 -0.02149726 0.01183607 1.0 0.02367215 -0.04299452 0.02367215 1.0 0.03550822 -0.06449178 0.03550822 1.0 0.04734429 -0.08598904 0.04734429 1.0 0.05918036 -0.10748630 0.05918036 1.0 0.07101644 -0.12898356 0.07101644 1.0 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