! Pwscf input file created with pymatgen.py ! Compound: Al4C3 &control calculation = 'bands' prefix = 'Al4C3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1004654262799960 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9236121439536545 celldm(5) = 0.9236121439536545 celldm(6) = 0.9236121439536545 nat = 7 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.00909091 0.00000000 0.00000000 1.0 0.01818182 0.00000000 0.00000000 1.0 0.02727273 0.00000000 0.00000000 1.0 0.03636364 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.05454545 0.00000000 0.00000000 1.0 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