&control calculation='scf', restart_mode='from_scratch', outdir='...', prefix='UO2', pseudo_dir='...', / &system ibrav=2, celldm(1)=10.285, nat=3, ntyp=2, nspin=2, starting_magnetization(1)=1, starting_magnetization(2)=0, ecutwfc=200.0, occupations='smearing', smearing='gauss', degauss=0.020, / &electrons electron_maxstep=400, conv_thr=1.0d-6, mixing_mode='plain', mixing_beta=0.7, diagonalization='david', / ATOMIC_SPECIES U 238.0 U1.UPF O 16.00 O.pbe-rrkjus.UPF ATOMIC_POSITIONS {alat} U 0.00 0.00 0.00 O 0.25 0.25 0.25 O 0.75 0.75 0.75 K_POINTS {automatic} 6 6 6 0 0 0