1 &control 2 calculation = 'scf' 3 restart_mode = 'from_scratch', 4 prefix = 'nickel', 5 pseudo_dir = '../../pseudo/', 6 outdir='./' 7 verbosity='high' 8 tprnfor = .true. 9 tstress = .true. 10 / 11 &system 12 ibrav = 2, 13 celldm(1) = 6.65, 14 nat = 1, 15 ntyp = 1, 16 nspin = 2, 17 starting_magnetization(1) = 0.5, 18 occupations = 'smearing', 19 smearing = 'mv', 20 degauss = 0.02, 21 ecutwfc = 30.0 22 ecutrho = 240.0 23 lda_plus_u = .true., 24 lda_plus_u_kind = 0, 25 U_projection_type = 'atomic', 26 Hubbard_U(1) = 2.0 27 / 28 &electrons 29 conv_thr = 1.0d-14 30 mixing_beta = 0.7 31 / 32ATOMIC_SPECIES 33 Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF 34ATOMIC_POSITIONS {alat} 35 Ni 0.00 0.00 0.00 36K_POINTS {automatic} 374 4 4 1 1 1 38