&control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/pseudo/', outdir='/scratch/' prefix='lead_up' / &system ibrav = 6, celldm(1) = 7.5416, celldm(3) = 0.98655, nat= 5, ntyp= 3, nspin = 2, starting_magnetization(2)=1.0, ecutwfc = 37.0, ecutrho = 370.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.1 / ATOMIC_SPECIES Sr 87.62 Sr.pw91-nsp-van.UPF Ru 101.10 Ru.pw91-n-van.UPF O 16.00 O.pw91-van_ak.UPF ATOMIC_POSITIONS Sr 0 0 0 O 0.5 0.5 0 Ru 0.5 0.5 0.494 O 0.5 0 0.494 O 0 0.5 0.494 K_POINTS (automatic) 10 10 10 1 1 1