&control calculation='relax', restart_mode='from_scratch', prefix='co2' pseudo_dir = '~/pseudos/', outdir='./', tprnfor = .true. / &system ibrav = 1, celldm(1) =20.0, nat= 3, ntyp= 2, ecutwfc = 30.0, ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / &ions ion_dynamics="bfgs", / ATOMIC_SPECIES C 12.01 CUSPBE.RRKJ3 O 16.01 O.PBE.US.RRKJ3 ATOMIC_POSITIONS (angstrom) C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.220000 O 0.000000 0.000000 -1.220000 K_POINTS (automatic) 1 1 1 0 0 0