! Pwscf input file created with ciftopw.py ! Compound: Y2Fe2Si2C &control calculation = 'bands' prefix = 'Y2Fe2Si2C' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6994751877760983 celldm(2) = 1.0000000000000000 celldm(3) = 1.1921753358821778 celldm(4) = 0.5936327506340348 celldm(5) = 0.5936327506340348 celldm(6) = 0.7591049783473822 nat = 7 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-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 361 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 -0.00000000 1.0 0.02564103 0.02564103 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05128205 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