! Pwscf input file created with ciftopw.py ! Compound: Sr8Mn2FeN8 &control calculation = 'bands' prefix = 'Sr8Mn2FeN8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.4892896355390022 celldm(2) = 1.0000000000000000 celldm(3) = 0.7717205654627867 celldm(4) = 0.2696413229789804 celldm(5) = 0.2696413229789804 celldm(6) = 0.8521407684333708 nat = 19 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 321.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-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 253 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.08333333 0.08333333 -0.00000000 1.0 0.11111111 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