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&control
calculation='scf'
restart_mode='from_scratch',
prefix='CoO2'
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
verbosity='high'
/
&system
ibrav = 0,
nat = 3,
ntyp = 2,
ecutwfc = 60.0
ecutrho = 480.0
nspin = 2
starting_magnetization(1) = -0.5,
occupations = "smearing",
smearing = "mv",
degauss = 0.01,
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'ortho-atomic',
Hubbard_U(1) = 1.d-8
/
&electrons
conv_thr = 1.d-15
mixing_beta = 0.3
/
ATOMIC_SPECIES
Co 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {angstrom}
Co 0.0000000000 0.0000000000 0.0000000000
O 1.4062895053 0.8119216244 -0.9358761640
O 1.4062895053 -0.8119216244 0.9358761640
CELL_PARAMETERS {angstrom}
1.4062895053 -2.4357648733 0.0000000000
1.4062895053 2.4357648733 0.0000000000
0.0000000000 0.0000000000 15.7312126250
K_POINTS {automatic}
6 6 1 0 0 0
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