! Pwscf input file created with pymatgen.py ! Compound: CO2 &control calculation = 'bands' prefix = 'CO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.3702076032123625 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5754152618506032 celldm(5) = -0.5754152618506032 celldm(6) = 0.1508305237012065 nat = 6 ntyp = 2 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-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 444 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00806452 1.0 0.00000000 0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.02419355 1.0 0.00000000 0.00000000 0.03225806 1.0 0.00000000 0.00000000 0.04032258 1.0 0.00000000 0.00000000 0.04838710 1.0 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