! Pwscf input file created with ciftopw.py ! Compound: Al2(FeSi)3 &control calculation = 'bands' prefix = 'Al2xFeSix3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7894935200368014 celldm(2) = 1.3601006191950464 celldm(3) = 1.6122721018231856 celldm(4) = -0.1972295975881260 celldm(5) = -0.2743452643141054 celldm(6) = -0.1948677838752033 nat = 16 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 247 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 -0.00000000 1.0 0.00000000 -0.44444444 -0.00000000 1.0 0.00000000 -0.42592593 -0.00000000 1.0 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