! Pwscf input file created with ciftopw.py ! Compound: Zn3Ga4Pd7 &control calculation = 'bands' prefix = 'Zn3Ga4Pd7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0079400361796029 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.4030868936087263 celldm(5) = -0.4030868936087263 celldm(6) = -0.4030868936087263 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 256 0.00000000 0.00000000 0.00000000 1.0 0.01113616 -0.02011384 0.01113616 1.0 0.02227232 -0.04022768 0.02227232 1.0 0.03340848 -0.06034152 0.03340848 1.0 0.04454464 -0.08045536 0.04454464 1.0 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