! Pwscf input file created with ciftopw.py ! Compound: FeSi2 &control calculation = 'bands' prefix = 'FeSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8759337011597150 celldm(2) = 1.0000000000000002 celldm(3) = 1.2464050443790811 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2315447961414993 nat = 24 ntyp = 2 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01230285 0.01230285 0.00000000 1.0 0.02460571 0.02460571 0.00000000 1.0 0.03690856 0.03690856 0.00000000 1.0 0.04921141 0.04921141 0.00000000 1.0 0.06151427 0.06151427 0.00000000 1.0 0.07381712 0.07381712 0.00000000 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