1 &control 2 calculation='scf' 3 restart_mode='from_scratch', 4 prefix='Ni' 5 pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/' 6 outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/' 7 verbosity='high' 8 / 9 &system 10 ibrav = 2, 11 celldm(1) = 6.48, 12 nat = 1, 13 ntyp = 1, 14 ecutwfc = 50.0, 15 ecutrho = 400.0, 16 occupations = 'smearing', 17 smearing = 'mv', 18 degauss = 0.02, 19 nspin = 2, 20 starting_magnetization(1) = 0.5, 21 lda_plus_u = .true., 22 lda_plus_u_kind = 0, 23 U_projection_type = 'ortho-atomic', 24 Hubbard_U(1) = 1.d-8 25 / 26 &electrons 27 conv_thr = 1.d-15 28 mixing_beta = 0.7 29 / 30ATOMIC_SPECIES 31 Ni 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF 32ATOMIC_POSITIONS {crystal} 33 Ni 0.0000000000 0.000000000 0.000000000 34K_POINTS {automatic} 35 2 2 2 0 0 0 36