&control calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir = '/pseudo/' outdir = '/scratch/' prefix = 'scat' / &system ibrav = 6 celldm(1) = 20.0 celldm(3) = 2.4 nat = 12 ntyp = 2 nspin = 2 starting_magnetization(1) = 0.2 starting_magnetization(2) = -0.2 ecutwfc = 25.0 ecutrho = 250.0 occupations = 'smearing' smearing = 'methfessel-paxton' degauss = 0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.05 / ATOMIC_SPECIES Niu 58.69 Ni.pbe-nd-rrkjus.UPF Nid 58.69 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS Niu 0.5 0.5 0.0 Niu 0.5 0.5 0.2 Niu 0.5 0.5 0.4 Nid 0.5 0.5 0.6 Nid 0.5 0.5 0.8 Nid 0.5 0.5 1.0 Nid 0.5 0.5 1.2 Nid 0.5 0.5 1.4 Nid 0.5 0.5 1.6 Niu 0.5 0.5 1.8 Niu 0.5 0.5 2.0 Niu 0.5 0.5 2.2 K_POINTS (automatic) 1 1 6 0 0 1