[Pw_forum] lda+u low spin question

[sasha]

Greetings,
	For a low spin (non-magnetic) LDA+U calculation of MgFeO, the following
Hubbard matrix occupations were obtained:

  z2-1/3   zx    zy    x2-y2   xy
 0.384  0.000  0.000  0.000  0.002
 0.000  0.993  0.000  0.001  0.000
 0.000  0.000  0.993 -0.001  0.000
 0.000  0.001 -0.001  0.380  0.000
 0.002  0.000  0.000  0.000  0.993

For the low-spin solution the eg orbitals should have near zero
occupancies however above it's clear that while the t2g have the
correction occupancy (near 1) the occupancy of the eg seems to be too
large.  The basic question I have is am I computing the low-spin
solution properly?  Any pointers are greatly appreciated. The input file
used to obtain the above occupations is given below.
regards,
	Sasha

-------------------------------------------------

FeO 
FeO Wustite whithin LDA+U using standard initial ns matrices
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    verbosity='high',
    tstress=.true.,
    prefix='mgfeo-a-7.28-low-initial-444-0.6',
    pseudo_dir = '/home/akollias/espresso-3.2/pseudo/',
    outdir='/home/scratch/akollias'
 /
 &system
    ibrav=  0, celldm(1)=7.28, nat=  16, ntyp= 6,
    ecutwfc = 60.0, ecutrho = 480.0, nbnd=53
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=1,
    lda_plus_u=.true.  Hubbard_U(1)=5.0, Hubbard_U(2)=5.0,
Hubbard_U(3)=5.0, Hubbard_U(4)=5.0,
    report=1
 /
 &electrons
    mixing_mode      = 'plain'
    mixing_beta      = 0.30
    mixing_ndim      = 8  
    mixing_fixed_ns  = 0
    conv_thr         =  1.0d-6
    electron_maxstep = 300

 /
CELL_PARAMETERS
 0.50 -0.50  0.00
 1.00  0.50 -0.50
 1.00  1.00  2.00
ATOMIC_SPECIES
 Fe1  1.  Fe.pz-nd-rrkjus.UPF
 Fe2  1.  Fe.pz-nd-rrkjus.UPF
 Fe3  1.  Fe.pz-nd-rrkjus.UPF
 Fe4  1.  Fe.pz-nd-rrkjus.UPF
 Mg1  1.  Mg.pz-n-vbc.UPF
 O1   1.  O.LDA.US.RRKJ3.UPF
ATOMIC_POSITIONS {alat}
Fe1 0.5  0.5  1.0 
Fe2 1.0  0.0  0.0 
Fe3 1.5  1.0  1.5 
Fe4 0.0  0.0  0.0 
Mg1 1.5  0.5  0.0 
Mg1 1.0  0.5  1.5 
Mg1 1.0  0.5  0.5 
Mg1 1.5  0.5  1.0 
O1  1.0  0.5  0.0 
O1  1.5  0.5  1.5 
O1  0.5  0.0  0.0 
O1  2.0  1.0  1.5 
O1  1.5  0.5  0.5 
O1  1.0  0.5  1.0 
O1  1.5  1.0  1.0 
O1  1.0  0.0  0.5 
K_POINTS {automatic}
4 4 4 0 0 0