! Pwscf input file created with ciftopw.py ! Compound: Y2FeC4 &control calculation = 'bands' prefix = 'Y2FeC4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4486448729551693 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7072560081379297 celldm(5) = -0.3468722826578570 celldm(6) = 0.0541282907957863 nat = 14 ntyp = 3 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 308 0.00000000 0.00000000 0.00000000 1.0 -0.00798570 0.00798570 0.00798570 1.0 -0.01597140 0.01597140 0.01597140 1.0 -0.02395710 0.02395710 0.02395710 1.0 -0.03194280 0.03194280 0.03194280 1.0 -0.03992850 0.03992850 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