1 &control 2 calculation ='scf' 3 restart_mode ='from_scratch', 4 prefix ='Ni' 5 pseudo_dir = '../../pseudo/' 6 outdir = './' 7 / 8 &system 9 ibrav = 2, 10 celldm(1) = 6.48, 11 nat = 1, 12 ntyp = 1, 13 ecutwfc = 25.0, 14 ecutrho = 200.0, 15 occupations = 'smearing', 16 smearing = 'mv', 17 degauss = 0.02, 18 nspin = 2, 19 starting_magnetization(1) = 0.5, 20 lda_plus_u = .true., 21 lda_plus_u_kind = 0, 22 U_projection_type = 'ortho-atomic', 23 Hubbard_U(1) = 1.d-8 24 / 25 &electrons 26 conv_thr = 1.d-15 27 mixing_beta = 0.7 28 / 29ATOMIC_SPECIES 30 Ni 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF 31ATOMIC_POSITIONS {crystal} 32 Ni 0.0000000000 0.000000000 0.000000000 33K_POINTS {automatic} 34 4 4 4 0 0 0 35