 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir ='/home/scicomp/work/Pseudo/ABINIT_ONCVPP'
    outdir='./'
    prefix='111'
    verbosity='high'
 /
 &system
    ibrav = 6,     
    celldm(1) =7.135, 
    celldm(3) =1.681,
    nat= 6, 
    ntyp= 3,
    ecutwfc = 80.0, 
    nspin = 1,
    occupations='smearing', 
    smearing='gaussian', 
    degauss=0.02
    nosym = .true.,
    lda_plus_u = .true.,
    lda_plus_u_kind = 0,
    U_projection_type = 'ortho-atomic',
    Hubbard_U(1) = 1.d-8
 /
 &electrons
    conv_thr = 1.0D-15
    mixing_mode = 'plain'
    mixing_beta = 0.5
    diagonalization = 'david'
/
 &ions
 /
 &cell
 cell_dynamics = 'bgfs',
 cell_dofree = 'shape'
 /

ATOMIC_SPECIES
 Fe 55.85 Fe_ONCV_PBE_sr.upf
 Li  6.94 Li_ONCV_PBE_sr.upf
 As 74.92 As_ONCV_PBE_sr.upf 
 
 

ATOMIC_POSITIONS (crystal)
Fe     0.000000000         0.000000000         0.000000000
Fe     0.500000000         0.500000000         0.000000000
Li     0.500000000        -0.000000000         0.760000024
Li    -0.000000000         0.500000000         0.240000014
As     0.500000000        -0.000000000         0.239999995
As    -0.000000000         0.500000000         0.760000024 
  

 

K_POINTS (automatic)
12 12 8 0 0 0

