! Pwscf input file created with ciftopw.py ! Compound: SrGa3Pd &control calculation = 'bands' prefix = 'SrGa3Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5959201677689201 celldm(2) = 1.0000000000000002 celldm(3) = 0.9784402336170082 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4497953445626868 nat = 10 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 Sr 87.6200 Sr.rel-pbe-spn-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 318 0.00000000 0.00000000 0.00000000 1.0 0.01014342 0.01014342 0.00000000 1.0 0.02028684 0.02028684 0.00000000 1.0 0.03043026 0.03043026 0.00000000 1.0 0.04057368 0.04057368 0.00000000 1.0 0.05071710 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