! Pwscf input file created with ciftopw.py ! Compound: Ca2FeN2 &control calculation = 'bands' prefix = 'Ca2FeN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3409736896919462 celldm(2) = 1.0000000000000000 celldm(3) = 1.1404033747535576 celldm(4) = 0.4702310802880997 celldm(5) = 0.4702310802880997 celldm(6) = 0.6584688321018417 nat = 10 ntyp = 3 ecutwfc = 46.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.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 304 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.01470588 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.04411765 0.04411765 0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.07352941 0.07352941 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