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&control
calculation='scf'
restart_mode='from_scratch',
prefix='LiCoO2'
pseudo_dir = '/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/'
outdir='/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/'
verbosity='high'
/
&system
ibrav = 5,
celldm(1) = 9.3705,
celldm(4) = 0.83874,
nat = 4,
ntyp = 3,
ecutwfc = 50.0
ecutrho = 400.0
lda_plus_u = .true.,
lda_plus_u_kind = 2,
U_projection_type = 'ortho-atomic',
Hubbard_V(1,1,1) = 1.d-8
Hubbard_V(2,2,1) = 1.d-8
/
&electrons
conv_thr = 1.d-15
mixing_beta = 0.7
/
ATOMIC_SPECIES
Co 59.0 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 16.0 O.pbesol-n-rrkjus_psl.0.1.UPF
Li 7.0 Li.pbesol-s-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS {crystal}
Co 0.0000000000 0.0000000000 0.0000000000
O 0.2604885000 0.2604885000 0.2604885000
O 0.7395115000 0.7395115000 0.7395115000
Li 0.5000000000 0.5000000000 0.5000000000
K_POINTS {automatic}
2 2 2 0 0 0
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