&control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/pseudo/', outdir='/tmp/' prefix='lead' / &system ibrav = 6, celldm(1) =4.57, celldm(3) =1.414, nat= 2, ntyp= 1, nspin = 2, starting_magnetization(1)=0.7, ecutwfc = 25.0, ecutrho = 250.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.69 NiUS.RRKJ3.UPF ATOMIC_POSITIONS Ni 0. 0. 0. Ni 0.5 0.5 0.707 K_POINTS (automatic) 4 4 3 1 1 1