&control calculation='scf', restart_mode='from_scratch', pseudo_dir = './', outdir='./', prefix='CO2', verbosity = 'high', wf_collect=.true., &end &system ibrav = 6 , celldm(1)=18.89716, celldm(3)=2, nat = 3 , ntyp = 3 , nosym = .true., nspin=1, ecutwfc = 52.0, ecutrho = 600.0, smearing='mp', occupations='smearing', degauss=0.003, &end &electrons diagonalization='david', conv_thr = 1.d-9, mixing_mode = 'plain', mixing_beta = 0.3, &end ATOMIC_SPECIES Oh 15.9994 O.star1s-pbe-van_gipaw.UPF C 12.086 C.pbe-van_bm.UPF O 15.9994 O.pbe-van_gipaw.UPF ATOMIC_POSITIONS crystal Oh 0.000000000 0.000000 0.11725 C 0.000000000 0.000000 0.058625 O 0.00000000 0.0000000 0.00000000 K_POINTS gamma