&CONTROL calculation = "scf", prefix = "CO2", pseudo_dir = "/home/pietro/espresso-svn/pseudo", outdir = "/home/pietro/espresso-svn/tempdir", / &SYSTEM ibrav = 1, celldm(1) =14.0, nat = 3, ntyp = 2, ecutwfc = 80.D0, !better 120 / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.7, / &IONS / ATOMIC_SPECIES C 12.010 C.pbe-hgh.UPF O 15.999 O.pbe-hgh.UPF ATOMIC_POSITIONS (angstrom) C 3.000042068 3.000042068 3.544613556 O 3.835408973 3.835408973 3.543705292 O 2.164548959 2.164548959 3.543681153 K_POINTS (automatic) 1 1 1 0 0 0