! Pwscf input file created with pymatgen.py ! Compound: CaC2 &control calculation = 'bands' prefix = 'CaC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8674738429864792 celldm(2) = 1.0000000000000000 celldm(3) = 1.0092775510110570 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6921192107082446 nat = 6 ntyp = 2 ecutwfc = 46.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 434 0.00000000 0.00000000 0.00000000 1.0 0.00579387 0.00579387 0.00000000 1.0 0.01158774 0.01158774 0.00000000 1.0 0.01738162 0.01738162 0.00000000 1.0 0.02317549 0.02317549 0.00000000 1.0 0.02896936 0.02896936 0.00000000 1.0 0.03476323 0.03476323 0.00000000 1.0 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