! Pwscf input file created with ciftopw.py ! Compound: CO2 &control calculation = 'bands' prefix = 'CO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6444655499228995 celldm(2) = 1.0000000000000000 celldm(3) = 1.1672876198060353 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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-05 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 434 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01111111 0.00000000 1.0 0.00000000 0.02222222 0.00000000 1.0 0.00000000 0.03333333 0.00000000 1.0 0.00000000 0.04444444 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.06666667 0.00000000 1.0 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