! 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) = 5.4570503965359523 celldm(2) = 1.0000000000000002 celldm(3) = 2.0192212717796560 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0276670433368131 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 536 0.00000000 0.00000000 0.00000000 1.0 0.00640183 0.00640183 0.00000000 1.0 0.01280366 0.01280366 0.00000000 1.0 0.01920548 0.01920548 0.00000000 1.0 0.02560731 0.02560731 0.00000000 1.0 0.03200914 0.03200914 0.00000000 1.0 0.03841097 0.03841097 0.00000000 1.0 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