! Pwscf input file created with ciftopw.py ! Compound: Fe3C &control calculation = 'bands' prefix = 'Fe3C' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1470412394366054 celldm(2) = 1.0730119276674397 celldm(3) = 1.2244816309870816 celldm(4) = 0.1079255396350040 celldm(5) = -0.3912120672805604 celldm(6) = -0.3486085873018232 nat = 16 ntyp = 2 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 321 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48648649 0.00000000 1.0 0.00000000 -0.47297297 0.00000000 1.0 0.00000000 -0.45945946 0.00000000 1.0 0.00000000 -0.44594595 0.00000000 1.0 0.00000000 -0.43243243 -0.00000000 1.0 0.00000000 -0.41891892 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