! Pwscf input file created with ciftopw.py ! Compound: Ba2LiFe2N3 &control calculation = 'bands' prefix = 'Ba2LiFe2N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8882078430336335 celldm(2) = 1.0000000000000000 celldm(3) = 0.9983656700614105 celldm(4) = 0.0210183358353907 celldm(5) = 0.0210183358353907 celldm(6) = -0.4919247743007910 nat = 16 ntyp = 4 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 268 0.00000000 0.00000000 0.00000000 1.0 0.01081089 0.01081089 0.00022686 1.0 0.02162178 0.02162178 0.00045371 1.0 0.03243267 0.03243267 0.00068057 1.0 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