! Pwscf input file created with ciftopw.py ! Compound: Li3FeN2 &control calculation = 'bands' prefix = 'Li3FeN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1657274544132719 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6711277352588515 celldm(5) = -0.6600553665695972 celldm(6) = 0.3311831018284481 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 361 0.00000000 0.00000000 0.00000000 1.0 -0.00760398 0.00760398 0.00760398 1.0 -0.01520796 0.01520796 0.01520796 1.0 -0.02281194 0.02281194 0.02281194 1.0 -0.03041592 0.03041592 0.03041592 1.0 -0.03801990 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