! Pwscf input file created with ciftopw.py ! Compound: Mn5C2 &control calculation = 'bands' prefix = 'Mn5C2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8496513430128498 celldm(2) = 1.0000000000000000 celldm(3) = 0.8128293495330104 celldm(4) = 0.1250107329308361 celldm(5) = 0.1250107329308361 celldm(6) = 0.7325144107819896 nat = 14 ntyp = 2 ecutwfc = 80.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 319 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 0.00000000 1.0 0.10714286 0.10714286 0.00000000 1.0 0.12500000 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