! Pwscf input file created with ciftopw.py ! Compound: Y3Ga8Ag3 &control calculation = 'bands' prefix = 'Y3Ga8Ag3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6139557434342482 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8643670464676680 celldm(5) = -0.3359540347850322 celldm(6) = 0.2003210812527003 nat = 14 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 258.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 -0.00678657 0.00678657 0.00678657 1.0 -0.01357314 0.01357314 0.01357314 1.0 -0.02035971 0.02035971 0.02035971 1.0 -0.02714627 0.02714627 0.02714627 1.0 -0.03393284 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