! Pwscf input file created with ciftopw.py ! Compound: Al2Fe3Si4 &control calculation = 'bands' prefix = 'Al2Fe3Si4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2047475955103870 celldm(2) = 1.0000000000000002 celldm(3) = 1.5711139833351975 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8386628165459241 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-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 330 0.00000000 0.00000000 0.00000000 1.0 0.00578589 0.00578589 0.00000000 1.0 0.01157178 0.01157178 0.00000000 1.0 0.01735767 0.01735767 0.00000000 1.0 0.02314355 0.02314355 0.00000000 1.0 0.02892944 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