when i run the following code - Ni0.5Zn0.5Fe2O4 ferrite, i am getting 0.07bohr magnetons. please let me know where i was doing wrong.
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = '/home/hamshu/Downloads/espresso-5.1/tempdir/' ,
wfcdir = '/home/hamshu/Downloads/espresso-5.1/tempdir/' ,
pseudo_dir = '/home/hamshu/Downloads/espresso-5.1/pseudo/' ,
prefix = 'Ni-Zn' ,
lkpoint_dir = .true. ,
disk_io = 'high' ,
verbosity = 'low' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 15.87842,
nat = 56,
ntyp = 5,
ecutwfc = 80 ,
ecutrho = 320 ,
nbnd = 272,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'marzari-vanderbilt' ,
nspin = 2 ,
starting_magnetization(1) = 1,
starting_magnetization(2) = 1,
starting_magnetization(4) = 1,
lda_plus_u = .true. ,
lda_plus_u_kind = 1 ,
Hubbard_U(1) = 4.5,
Hubbard_U(2) = 4.5,
Hubbard_U(4) = 4.0,
Hubbard_J0(1) = 1.0,
Hubbard_J0(2) = 1.0,
Hubbard_J0(4) = 1.0,
U_projection_type = 'ortho-atomic' ,
/
&ELECTRONS
scf_must_converge = .true. ,
mixing_mode = 'plain' ,
mixing_beta = 0.1 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
FeT 55.84500 Fe.pbe-mt_fhi.UPF
FeO 55.84500 Fe.pbe-mt_fhi.UPF
ZnT 65.38200 Zn.pbe-mt_fhi.UPF
NiO 58.69340 Ni.pbe-mt_fhi.UPF
O 15.99940 O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
ZnT 0.000000000 0.000000000 0.000000000
NiO 5.251560000 5.251560000 5.251560000
O 3.213960000 3.213960000 3.213960000
ZnT -0.000000000 4.201250000 4.201250000
ZnT 4.201250000 4.201250000 0.000000000
ZnT 4.201250000 -0.000000000 4.201250000
ZnT 6.301870000 2.100620000 6.301880000
ZnT 2.100620000 2.100620000 2.100630000
ZnT 2.100620000 6.301870000 6.301880000
ZnT 6.301870000 6.301880000 2.100630000
FeO 3.150940000 7.352190000 1.050310000
FeO 7.352190000 1.050310000 3.150940000
FeO 1.050310000 3.150940000 7.352190000
FeO 7.352190000 3.150940000 1.050310000
FeO 3.150940000 1.050310000 7.352190000
FeO 1.050310000 7.352190000 3.150940000
FeO 5.251560000 1.050310000 1.050310000
FeO 3.150940000 3.150940000 5.251560000
FeO 7.352190000 5.251560000 7.352190000
FeO 7.352190000 7.352190000 5.251560000
FeO 3.150940000 5.251560000 3.150940000
FeO 1.050310000 5.251560000 1.050310000
FeO 5.251560000 3.150940000 3.150940000
FeO 5.251560000 7.352190000 7.352190000
FeO 1.050310000 1.050310000 5.251560000
O 5.188540000 0.987290000 7.415210000
O 0.987290000 7.415210000 5.188540000
O 7.415210000 5.188540000 0.987290000
O 1.113330000 5.314580000 3.087920000
O 7.289170000 7.289170000 7.289170000
O 5.314580000 3.087920000 1.113330000
O 3.087920000 1.113330000 5.314580000
O 5.314580000 1.113330000 3.087920000
O 1.113330000 3.087920000 5.314580000
O 3.087920000 5.314580000 1.113330000
O 0.987290000 5.188540000 7.415210000
O 5.188540000 7.415210000 0.987290000
O 7.415210000 0.987290000 5.188540000
O 3.213960000 7.415210000 7.415210000
O 5.188540000 5.188540000 3.213960000
O 0.987290000 3.213960000 0.987290000
O 1.113330000 1.113330000 7.289170000
O 7.289170000 3.087920000 3.087920000
O 5.314580000 7.289170000 5.314580000
O 5.314580000 5.314580000 7.289170000
O 1.113330000 7.289170000 1.113330000
O 0.987290000 0.987290000 3.213960000
O 5.188540000 3.213960000 5.188540000
O 7.415210000 3.213960000 7.415210000
O 3.213960000 5.188540000 5.188540000
O 3.087920000 7.289170000 3.087920000
O 7.289170000 1.113330000 1.113330000
O 7.289170000 5.314580000 5.314580000
O 3.213960000 0.987290000 0.987290000
O 7.415210000 7.415210000 3.213960000
O 3.087920000 3.087920000 7.289170000
K_POINTS automatic
2 2 2 0 0 0
thank you