[QE-users] negative sign of magnetization

[Ismail BENAICHA]

Dear Users

i run a SCF calculation for my suppercell ZnO:Ni with starting
magnetization=0 for Zn and O, and starting magnetization=-1 for Ni,
then I got a negative sign of total magnetization

------

     total magnetization       =    -4.00 Bohr mag/cell
     absolute magnetization    =     4.07 Bohr mag/cell

------

what does this mean?  is a ferromagnetic system ?

this is my Input file

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

&CONTROL
    calculation = 'scf'
	restart_mode='from_scratch'
outdir	  ='./outdir6'
prefix    = 'zno6NewQE'
pseudo_dir  = "/data/i.benaicha/pseudo"
verbosity='high'
/

&SYSTEM
    a                         =  1.31564e+01
    angle1(1)                 =  0.00000e+00
    angle1(2)                 =  0.00000e+00
    angle1(3)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    angle2(2)                 =  0.00000e+00
    angle2(3)                 =  0.00000e+00
    c                         =  5.30682e+00
    degauss                   =  1.00000e-02
    ecutrho                   =  6.71551e+02
    ecutwfc                   =  7.46168e+01
    hubbard_u(1)              =  1.00000e+01
    hubbard_u(2)              =  7.00000e+00
    hubbard_u(3)              =  6.40000e+00
    ibrav                     = 4
    lda_plus_u                = .TRUE.
    nat                       = 64
    nosym                     = .FALSE.
    nspin                     = 2
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  0.00000e+00
    starting_magnetization(3) =  -1.0
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
 1  1  2  0 0 0

ATOMIC_SPECIES
Zn     65.39000  Zn_pbe_v1.uspp.F.UPF
O      15.99940  O.pbe-n-kjpaw_psl.0.1.UPF
Ni     58.69340  ni_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS {crystal}
Zn      0.084466   0.168932   0.000559
Zn      0.168932   0.084466   0.511027
O       0.084466   0.168932   0.387712
O       0.168932   0.084466   0.898180
Zn      0.084466   0.418932   0.000559
Zn      0.168932   0.334466   0.511027
O       0.084466   0.418932   0.387712
O       0.168932   0.334466   0.898180
Zn      0.084466   0.668932   0.000559
Zn      0.168932   0.584466   0.511027
O       0.084466   0.668932   0.387712
O       0.168932   0.584466   0.898180
Zn      0.084466   0.918932   0.000559
Zn      0.168932   0.834466   0.511027
O       0.084466   0.918932   0.387712
O       0.168932   0.834466   0.898180
Zn      0.334466   0.168932   0.000559
Zn      0.418932   0.084466   0.511027
O       0.334466   0.168932   0.387712
O       0.418932   0.084466   0.898180
Zn      0.334466   0.418932   0.000559
Zn      0.418932   0.334466   0.511027
O       0.334466   0.418932   0.387712
O       0.418932   0.334466   0.898180
Zn      0.334466   0.668932   0.000559
Ni      0.418932   0.584466   0.511027
O       0.334466   0.668932   0.387712
O       0.418932   0.584466   0.898180
Zn      0.334466   0.918932   0.000559
Zn      0.418932   0.834466   0.511027
O       0.334466   0.918932   0.387712
O       0.418932   0.834466   0.898180
Zn      0.584466   0.168932   0.000559
Zn      0.668932   0.084466   0.511027
O       0.584466   0.168932   0.387712
O       0.668932   0.084466   0.898180
Zn      0.584466   0.418932   0.000559
Zn      0.668932   0.334466   0.511027
O       0.584466   0.418932   0.387712
O       0.668932   0.334466   0.898180
Zn      0.584466   0.668932   0.000559
Zn      0.668932   0.584466   0.511027
O       0.584466   0.668932   0.387712
O       0.668932   0.584466   0.898180
Zn      0.584466   0.918932   0.000559
Zn      0.668932   0.834466   0.511027
O       0.584466   0.918932   0.387712
O       0.668932   0.834466   0.898180
Ni      0.834466   0.168932   0.000559
Zn      0.918932   0.084466   0.511027
O       0.834466   0.168932   0.387712
O       0.918932   0.084466   0.898180
Zn      0.834466   0.418932   0.000559
Zn      0.918932   0.334466   0.511027
O       0.834466   0.418932   0.387712
O       0.918932   0.334466   0.898180
Zn      0.834466   0.668932   0.000559
Zn      0.918932   0.584466   0.511027
O       0.834466   0.668932   0.387712
O       0.918932   0.584466   0.898180
Zn      0.834466   0.918932   0.000559
Zn      0.918932   0.834466   0.511027
O       0.834466   0.918932   0.387712
O       0.918932   0.834466   0.898180

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

thank you for your help


-- 
*Benaicha Ismail *
Ph.D student. Calculation and Modeling of Physical Properties of Solid
Materials at (LPMC-UIT. FS. Kénitra)
Email-1- :benaicha.ismail at uit.ac.ma
*Email-2-* :ismail.benaicha at gmail.com
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